3.

1 Introduction
The chapter titled Atomic Structure and Interatomic Bonding was concerned primarily with the various types of
atomic bonding, which are determined by the electron structures of the individual atoms. The present discussion is
devoted to the next level of the structure of materials, specifically, to some of the arrangements that may be
assumed by atoms in the solid state. Within this framework, concepts of crystallinity and01/07/24
©zyBooks noncrystallinity are
20:38 1857794
introduced. For crystalline solids, the notion of crystal structure is presented, specified in terms ofBansal
Sahajpreet a unit cell. The
UCALGARYENGG204EgbertsFall2023
three common crystal structures found in metals are then detailed, along with the scheme by which
crystallographic points, directions, and planes are expressed. Single crystals, polycrystalline materials, and
noncrystalline materials are considered. Another section of this chapter briefly describes how crystal structures
are determined experimentally using x-ray diffraction techniques.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

(a) X-ray diffraction photograph [or Laue photograph (Section 3.16)] for a single crystal of magnesium.
(b) Schematic diagram illustrating how the spots (i.e., the diffraction pattern) in (a) are produced. The lead screen
blocks out all beams generated from the x-ray source, except for a narrow beam traveling in a single direction. This
incident beam is diffracted by individual crystallographic planes in the single crystal (having different orientations),
which gives rise to the various diffracted beams that impinge on the photographic plate. Intersections of these
beams with the plate appear as spots when the film is developed. The large spot in the center of (a) is from the
incident beam, which is parallel to a [0001] crystallographic direction. It should be noted that the hexagonal
symmetry of magnesium's hexagonal close-packed crystal structure [shown in (c)] is indicated by the diffraction
spot pattern that was generated. ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
(d) Photograph of a single crystal of magnesium that was cleaved (or split) along a (0001) plane—the flat surface
UCALGARYENGG204EgbertsFall2023
is a (0001) plane. Also, the direction perpendicular to this plane is a [0001] direction.

(e) Photograph of a mag wheel—a lightweight automobile wheel made of magnesium.

Why study the structure of crystalline solids?

The properties of some materials are directly related to their crystal structures. For
example, pure and undeformed magnesium and beryllium, having one crystal structure,
are much more brittle (i.e., fracture at lower degrees of deformation) than are pure and
undeformed metals such as gold and silver that have yet another crystal structure (see
Section 7.4).
Furthermore, significant property differences exist between crystalline and
noncrystalline materials having the same composition. For example, noncrystalline
ceramics and polymers normally are optically transparent; the same materials in
crystalline (or semicrystalline) form tend to be opaque or, at best, translucent.

Learning objectives

After studying this chapter, you should be able to do the following:

1. Describe the difference in atomic/molecular structure between crystalline and

noncrystalline materials.
2. Draw unit cells for face-centered cubic, body-centered cubic, and hexagonal
close-packed crystal structures.
3. Derive the relationships between unit cell edge length and atomic radius for face-
©zyBooks 01/07/24 20:38 1857794
centered cubic and body-centered cubic crystal structures. Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
4. Compute the densities for metals having face-centered cubic and body-centered
cubic crystal structures given their unit cell dimensions.
5. Given three direction index integers, sketch the direction corresponding to these
indices within a unit cell.
6. Specify the Miller indices for a plane that has been drawn within a unit cell.
7. Describe how face-centered cubic and hexagonal close-packed crystal structures
may be generated by the stacking of close-packed planes of atoms.
 8. Distinguish between single crystals and polycrystalline materials.
9. Define isotropy and anisotropy with respect to material properties.

3.2 Crystal structures: Fundamental concepts

©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Solid materials may be classified according to the regularity with which atoms or ions are arranged with respect to
one another. A crystalline material is one in which the atoms are situated in a repeating or periodic array over large
atomic distances—that is, long-range order exists, such that upon solidification, the atoms will position themselves
in a repetitive three-dimensional pattern, in which each atom is bonded to its nearest-neighbor atoms. All metals,
many ceramic materials, and certain polymers form crystalline structures under normal solidification conditions.
For those that do not crystallize, this long-range atomic order is absent; these noncrystalline or amorphous
materials are discussed briefly at the end of this chapter.
Some of the properties of crystalline solids depend on the crystal structure of the material, the manner in which
atoms, ions, or molecules are spatially arranged. There is an extremely large number of different crystal structures
all having long-range atomic order; these vary from relatively simple structures for metals to exceedingly complex
ones, as displayed by some of the ceramic and polymeric materials. The present discussion deals with several
common metallic crystal structures.
When crystalline structures are described, atoms (or ions) are thought of as being solid spheres having well-
defined diameters. This is termed the atomic hard-sphere model in which spheres representing nearest-neighbor
atoms touch one another. An example of the hard-sphere model for the atomic arrangement found in some of the
common elemental metals is displayed in Figure 3.2.1. In this particular case all the atoms are identical.
Sometimes the term lattice is used in the context of crystal structures; in this sense lattice means a three-
dimensional array of points coinciding with atom positions (or sphere centers).

Figure 3.2.1: Atomic hard-sphere model.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
 For the face-centered cubic crystal structure, an aggregate of many
atoms.

PARTICIPATION
ACTIVITY
3.2.1: Fundamental concepts of crystal structure.

If unable to drag and drop, refresh the page. ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
crystalline crystal structure lattice

Periodic and repeating three-

dimensional array of atoms, ions, or
molecules

The manner in which atoms or ions are

arrayed in space

Regular geometrical arrangement of

points in crystal space

Reset

Section glossary

crystalline: The state of a solid material characterized by a periodic and repeating

three-dimensional array of atoms, ions, or molecules.

crystal structure: For crystalline materials, the manner in which atoms or ions are
arrayed in space. It is defined in terms of the unit cell geometry and the atom positions
within the unit cell.

lattice: The regular geometrical arrangement of points in crystal space.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
3.3 Crystal structures: Unit cells UCALGARYENGG204EgbertsFall2023

The atomic order in crystalline solids indicates that small groups of atoms form a repetitive pattern. Thus, in
describing crystal structures, it is often convenient to subdivide the structure into small repeat entities called unit
cells. Unit cells for most crystal structures are parallelepipeds or prisms having three sets of parallel faces; one is
drawn within the aggregate of spheres in the participation activity below, which in this case happens to be a cube.
A unit cell is chosen to represent the symmetry of the crystal structure, wherein all the atom positions in the crystal
may be generated by translations of the unit cell integral distances along each of its edges. Thus, the unit cell is the
basic structural unit or building block of the crystal structure and defines the crystal structure by virtue of its
geometry and the atom positions within. Convenience usually dictates that parallelepiped corners coincide with
centers of the hard-sphere atoms. Furthermore, more than a single unit cell may be chosen for a particular crystal
structure; however, we generally use the unit cell having the highest level of geometrical symmetry.

PARTICIPATION
ACTIVITY
3.3.1: Unit cell representations.
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Animation content:

A cube of closely-packed spheres appears on the animation screen with a smaller cube of closely-
packed spheres highlighted as part of the larger cube. Two lines appear pointing from the smaller
cube to a zoomed-in view of the smaller cube. A hard-sphere unit cell is represented by a series of
whole, half, or quarter spheres arranged in a cube. The hard-sphere unit cell and lines fade and two
new lines pointing from the smaller cube to the bottom right of the animation screen where a cube is
shown with circles at the corners and in the center of each cube face. The cube represents a
reduced-sphere unit cell.

Animation captions:

1. Atoms in crystal structures are represented by aggregates of solid spheres, packed together so
that neighboring spheres touch one another.
2. The aggregate of spheres is subdivided into small repeat units called unit cells. Atoms in a
hard-sphere unit cell are shown as partial or whole solid spheres closely packed together.
3. Atoms in a reduced-sphere unit cell are represented by smaller spheres to provide a better
perspective of the atoms' positions.

PARTICIPATION
ACTIVITY 3.3.2: Basic concepts of unit cells.

1) A _____ is the crystal structure's basic

structural unit.
unit cell
hard-sphere
reduced-sphere

2) Parallelepiped corners in crystal

©zyBooks 01/07/24 20:38 1857794
structures coincide with _____ of the Sahajpreet Bansal
hard-sphere atoms. UCALGARYENGG204EgbertsFall2023

random points
the edges
the centers
 3) Unit cells with the highest _____ are
generally chosen for a particular crystal
structure.
edge length
number of atoms
geometrical symmetry
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Section glossary

unit cell: The basic structural unit of a crystal structure. It is generally defined in terms
of atom (or ion) positions within a parallelepiped volume.

3.4 Crystal structures: Metallic crystal structures

The atomic bonding in this group of materials is metallic and thus nondirectional in nature. Consequently, there are
minimal restrictions as to the number and position of nearest-neighbor atoms; this leads to relatively large
numbers of nearest neighbors and dense atomic packings for most metallic crystal structures. Also, for metals,
when we use the hard-sphere model for the crystal structure, each sphere represents an ion core. Table 3.4.1
presents the atomic radii for a number of metals. Three relatively simple crystal structures are found for most of
the common metals: face-centered cubic, body-centered cubic, and hexagonal close-packed.

PARTICIPATION
ACTIVITY
3.4.1: Simple metallic crystal structures.

Animation content:

A cube representing a face-centered cubic unit cell is shown with a circle labeled C at each corner
and a circle labeled F in the center of each face. A cube representing a body-centered cubic unit cell is
shown with a circle labeled C at each corner and a circle labeled B in the center of the cube. A
hexagonal prism representing a hexagonal close-packed unit cell is shown with a circle labeled C at
each corner, a circle labeled F in the center of the top and bottom faces, and a circle labeled M
arranged in a triangle at the midplane with each of the midplane atoms equidistant
©zyBooksfrom the line20:38
01/07/24 that 1857794
connects the face-centered atoms. Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

Animation captions:

1. The unit cell for the face-centered cubic crystal structure has an atom at each of the cube's
corners. An atom is also located at the center of each of the cube's faces.
2. The unit cell for the body-centered cubic crystal structure has an atom at each of the cube's
corners. An atom is also located in the center of the cube.
 3. A hexagonal close-packed unit cell has an atom at each corner of a hexagonal prism and one in
the center of the top and bottom faces.
4. An HCP unit cell also has three atoms at the corners of a triangle on the midplane. Each atom is
equidistant from the line that connects the face-centered atoms.

Table 3.4.1: Atomic radii and crystal structures for 16 metals.

©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Crystal Atomic Crystal Atomic Radius
Metal Structurea Radiusb (nm) Metal Structure (nm)

Aluminum FCC 0.1431 Molybdenum BCC 0.1363

Cadmium HCP 0.1490 Nickel FCC 0.1246

Chromium BCC 0.1249 Platinum FCC 0.1387

Cobalt HCP 0.1253 Silver FCC 0.1445

Copper FCC 0.1278 Tantalum BCC 0.1430

Gold FCC 0.1442 Titanium (α) HCP 0.1445

Iron (α) BCC 0.1241 Tungsten BCC 0.1371

Lead FCC 0.1750 Zinc HCP 0.1332

a FCC = face-centered cubic; HCP = hexagonal close-packed; BCC = body-centered cubic.
bA nanometer (nm) equals 10−9 m; to convert from nanometers to angstrom units (Å),
multiply the nanometer value by 10.

The face-centered cubic crystal structure

The crystal structure found for many metals has a unit cell of cubic geometry, with atoms located at each of the
corners and the centers of all the cube faces. It is aptly called the face-centered cubic (FCC) crystal structure.
Some of the familiar metals having this crystal structure are copper, aluminum, silver, and gold (see also Table
3.4.1). Figure 3.4.1a shows a hard-sphere model for the FCC unit cell, whereas in Figure 3.4.1b the atom centers
are represented by small circles to provide a better perspective on atom positions. The aggregate of atoms in
Figure 3.4.1c represents a section of crystal consisting of many FCC unit cells. These spheres or ion cores touch
one another across a face diagonal; the cube edge length a and the atomic radius ©zyBooks 01/07/24
R are related 20:38 1857794
through
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Unit cell edge length for face-centered cubic

a = 2R√2 (3.4a)

Figure 3.4.1: Face-centered cubic crystal structure.

 ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

For the face-centered cubic crystal structure, (a) a hard-sphere unit cell representation, (b) a
reduced-sphere unit cell, and (c) an aggregate of many atoms.

On occasion, we need to determine the number of atoms associated with each unit cell. Depending on an atom's
location, it may be considered to be shared with adjacent unit cells—that is, only some fraction of the atom is
assigned to a specific cell. For example, for cubic unit cells, an atom completely within the interior “belongs” to that
unit cell, one at a cell face is shared with one other cell, and an atom residing at a corner is shared among eight.
The number of atoms per unit cell, N, can be computed using the following formula:

Nf Nc
N = Ni + + (3.4b)
2 8

where

N i = the number of interior atoms

N f = the number of face atoms
©zyBooks 01/07/24 20:38 1857794
N c = the number of corner atoms
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
For the FCC crystal structure, there are eight corner atoms (Nc = 8), six face atoms (Nf = 6), and no interior atoms
(Ni = 0). Thus, from Equation 3.4b,

6 8
N=0+ + =4
2 8

or a total of four whole atoms may be assigned to a given unit cell. This is depicted in Figure 3.4.1a, where only
sphere portions are represented within the confines of the cube. The cell is composed of the volume of the cube
that is generated from the centers of the corner atoms, as shown in the figure.

Corner and face positions are really equivalent—that is, translation of the cube corner from an original corner atom
to the center of a face atom will not alter the cell structure.

Two other important characteristics of a crystal structure are the coordination number and the atomic packing
factor (APF). For metals, each atom has the same number of nearest-neighbor or touching atoms, which is the
coordination number. For face-centered cubics, the coordination number is 12. This may be confirmed by
examination of Figure 3.4.1a; the front face atom has four corner nearest-neighbor atoms surrounding it, four face
©zyBooks 01/07/24 20:38 1857794
atoms that are in contact from behind, and four other equivalent face atoms residing inSahajpreet
the next unit cell to the
Bansal
front (not shown). UCALGARYENGG204EgbertsFall2023

The APF is the sum of the sphere volumes of all atoms within a unit cell (assuming the atomic hard-sphere model)
divided by the unit cell volume—that is,

Definition of atomic packing factor

volume of atoms in a unit cell

APF = (3.4c)
total unit cell volume

PARTICIPATION
ACTIVITY
3.4.2: Atomic packing factor computation.

Animation content:

A 2-dimensional view of the front face of a face-centered cubic is represented by a square with
quarter circles at each corner and a whole circle in the center touching the four quarter circles. The
equation APF = appears below the square with a long fraction line with blank numerator and
denominator. The inside of the whole circle and four quarter circles is highlighted in red and the text
"volume of atoms in a unit cell" appears over the red shaded area and moves into the numerator of
the equation. The whole square is highlighted in red and the text "total unit cell volume" appears over
the new red shaded area then moves into the denominator of the equation. A 3-dimensional hard-
sphere representation of a face-centered cubic unit cell appears on the right side of the animation
screen with the cube sides labeled "a" and the diagonal labeled "4R". Another = sign appears to the
right of the previous equation and another fraction line appears with an empty numerator and
denominator. The text V S moves from the various quarter or half spheres into the numerator. A red
box appears around the whole cube. The red box shrinks and the text V C appears inside of the red
box, which moves into place in the denominator.

Animation captions:

1. A 2-D view of the front face of a face-centered cubic unit cell helps to visualize
©zyBooksthe01/07/24
atomic 20:38 1857794
packing factor. Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
2. The atomic packing factor is the ratio of the volume of the atoms in a unit cell to the total unit
cell volume.
3. The atomic packing factor is equal to the volume of the solid spheres (V S) divided by the
volume of the cubic unit cell (V C).
 VMSE 3.4.1: VMSE: FCC unit cell: 3D perspective.
Click and drag the FCC unit cell below
to rotate in 3D.

Start

For the FCC structure, the atomic packing factor is 0.74, which is the maximum©zyBooks 01/07/24 20:38 1857794
packing possible for spheres all
Sahajpreet Bansal
having the same diameter. Computation of this APF is also included as an example problem. Metals typically have
UCALGARYENGG204EgbertsFall2023
relatively large atomic packing factors to maximize the shielding provided by the free electron cloud.

PARTICIPATION 3.4.3: Determination of FCC unit cell volume (Example problem 3.1 in the 10th
ACTIVITY edition).

Animation content:

The image of a hard-sphere face-centered cubic unit cell appears on the left of the animation screen.
The equation V C = a 3 appears below the image. The equation a 2 + a 2 = (4R) 2 appears to the right of
the image. The equation 2a 2 = 16R 2 appears below the previous equation. The equation a 2 = 8R 2
appears below the previous equation. The equation a = 2R√2 appears below the previous equation.
The equation = (2R√2) 3 appears immediately to the right of the equation V C = a 3. The equation
V C = 16R 3√2 appears below the equation V C = a 3. A box appears around the equation V C = 16R 3√2
to show that it is the final answer.

Animation captions:

1. The volume of an FCC unit cell V C is equal to a 3, where a is the unit cell edge length.
2. The cell edge length a can be found in terms of the atomic radius R using the Pythagorean
theorem, a 2 + a 2 = (4R) 2, and solving for a, resulting in a = 2R√2.
3. The FCC unit volume can be calculated by substituting 2R√2 for a in the equation for V C, which
results in V C = 16R 3√2.

PARTICIPATION 3.4.4: Computation of the atomic packing factor for FCC (Example problem 3.2
ACTIVITY
in the 10th edition).

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
Animation content: UCALGARYENGG204EgbertsFall2023

volume of atoms in a unit cell VS

The equation APF = total unit cell volume
= V appears on the right side of the animation screen.
C
The image of a hard-sphere face-centered cubic unit cell appears on the left of the animation screen.
4 16
The equation V S = (4) 3 πR 3 appears below the image and the equation = 3 πR 3 appears right next to
the previous equation. The equation V C = 16R 3√2 appears below the previous equation. The
 16
equations for V_S, 3 πR 3, and V_C, 16R 3√2, move over and take their places in the equation
16
3
πR 3 π
APF = whichappearsbelowtheequationforAPFtotherightoftheimage. Theequation\(APF = appear
16R 3√2 3√ 2

appears below the previous equation. A red box appears around the last equation to show that it is
the answer.
©zyBooks 01/07/24 20:38 1857794
Animation captions: Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
1. The atomic packing factor (APF) is the fraction of solid sphere in a unit cell. The APF is the ratio
VS
of the total sphere volume and the unit cell volume, APF = V .
C
2. The total sphere volume in the FCC unit cell is found by multiplying the number of atoms in the
4
FCC unit cell (4) by the sphere volume, V S = (4) 3 πR 3.
3. The total FCC unit cell volume is V C = a 3. Substituting 2R√2 for a results in a total FCC unit cell
volume of V C = 16R 3√2.
4. Substituting the expressions for the solid sphere volume, V S, and the unit cell volume, V C, into

PARTICIPATION
ACTIVITY
3.4.5: Face-centered cubic crystal structure.

1) The metal _____ has a face-centered

cubic crystal structure.
chromium
aluminum
titanium (α)

2) The _____ for the face-centered cubic

crystal structure is 12.
atomic packing factor
number of interior atoms
coordination number

3) A face-centered cubic unit cell has _____

associated atoms.
14 ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
2 UCALGARYENGG204EgbertsFall2023

The body-centered cubic crystal structure

Another common metallic crystal structure also has a cubic unit cell with atoms located at all eight corners and a
single atom at the cube center. This is called a body-centered cubic (BCC) crystal structure. A collection of
spheres depicting this crystal structure is shown in Figure 3.4.2c, whereas Figures 3.4.2a and 3.4.2b are diagrams
of BCC unit cells with the atoms represented by hard-sphere and reduced-sphere models, respectively. Center and
corner atoms touch one another along cube diagonals, and unit cell length a and atomic radius R are related
through

Unit cell edge length for body-centered cubic

4R
a= (3.4d)
√3 ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
Chromium, iron, tungsten, and several other metals listed in Table 3.4.1 exhibitUCALGARYENGG204EgbertsFall2023
a BCC structure.

VMSE 3.4.2: VMSE: BCC unit cell: 3D perspective.

Click and drag the BCC unit cell below
to rotate in 3D.

Start

Figure 3.4.2

For the body-centered cubic crystal structure, (a) a hard-sphere unit cell representation, (b) a
reduced-sphere unit cell, and (c) an aggregate of many atoms.

Each BCC unit cell has eight corner atoms and a single center atom, which is wholly contained within its cell;
therefore, from Equation 3.4b, the number of atoms per BCC unit cell is

Nf Nc
N = Ni + 2 + 8
©zyBooks 01/07/24 20:38 1857794
8 Sahajpreet Bansal
= 1+0+ 8 =2 UCALGARYENGG204EgbertsFall2023

PARTICIPATION
ACTIVITY
3.4.6: Atomic packing factor computation for the BCC unit cell.

VS
Given that (1) the equation for the atomic packing factor is, APF = V , (2) the volume of a
C
4
sphere is equal to 3 πR 3, and (3) the volume of a cube is equal to a 3, answer the items listed
below. Hint: The edge length can be found in terms of R using the Pythagorean theorem.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

1) For the BCC unit cell, the edge length, a,

is equal to _____.

2R√2

R√ 3
4
4R
√3
2) The volume of atoms in the BCC unit
cell, V S, is equal to _____.

4
πR 3
3
8
πR 3
3
16
πR 3
3

3) The total BCC unit cell volume, V C, is

equal to _____.
16
R2
3
64R 3
3√3

16R 3√2

4) The atomic packing factor (APF) of a ©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
BCC unit cell is equal to _____. UCALGARYENGG204EgbertsFall2023
0.68
0.68R
0.68
R
The coordination number for the BCC crystal structure is 8; each center atom has as nearest neighbors its eight
corner atoms. Because the coordination number is less for BCC than for FCC, the atomic packing factor is also
lower for BCC—0.68 versus 0.74.

It is also possible to have a unit cell that consists of atoms situated only at the corners of a cube. This is called the
simple cubic (SC) crystal structure; hard-sphere and reduced-sphere models are shown, respectively, in Figures
3.4.3a and 3.4.3b. None of the metallic elements have this crystal structure because of its relatively low atomic
packing factor (see Concept Check below). The only simple-cubic element is polonium, which is considered to be a
metalloid (or semi-metal). ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

Figure 3.4.3

For the simple cubic crystal structure, (a) a hard-sphere unit cell, and (b) a reduced-sphere
unit cell.

The hexagonal close-packed crystal structure

Not all metals have unit cells with cubic symmetry; the final common metallic crystal structure to be discussed
has a unit cell that is hexagonal. Figure 3.4.4a shows a reduced-sphere unit cell for this structure, which is termed
hexagonal close-packed (HCP); an assemblage of several HCP unit cells is presented in Figure 3.4.4b.1 The top
and bottom faces of the unit cell consist of six atoms that form regular hexagons and surround a single atom in
the center. Another plane that provides three additional atoms to the unit cell is situated between the top and
bottom planes. The atoms in this midplane have as nearest neighbors atoms in both of the adjacent two planes.

Figure 3.4.4

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

For the hexagonal close-packed crystal structure, (a) a reduced-sphere unit cell (a and c
represent the short and long edge lengths, respectively), and (b) an aggregate of many atoms.
 VMSE 3.4.3: VMSE: HCP unit cell: 3D perspective.
Click and drag the HCP unit cell below
to rotate in 3D.

Start ©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

In order to compute the number of atoms per unit cell for the HCP crystal structure, Equation 3.4b is modified to
read as follows:

Nf Nc
N = Ni + + (3.4e)
2 6

That is, one-sixth of each corner atom is assigned to a unit cell (instead of 8 as with the cubic structure). Because
for HCP there are 6 corner atoms in each of the top and bottom faces (for a total of 12 corner atoms), 2 face
center atoms (one from each of the top and bottom faces), and 3 midplane interior atoms, the value of N for HCP
is found, using Equation 3.4e, to be

2 12
N=3+ + =6
2 6

Thus, 6 atoms are assigned to each unit cell.

If a and c represent, respectively, the short and long unit cell dimensions of Figure 3.4.4a, the c/a ratio should be
1.633; however, for some HCP metals, this ratio deviates from the ideal value.

The coordination number and the atomic packing factor for the HCP crystal structure are the same as for FCC: 12
and 0.74, respectively. The HCP metals include cadmium, magnesium, titanium, and zinc; some of these are listed
in Table 3.4.1.

fitness_center EXERCISE 3.4.1: Concept Check help_outline

(a) What is the coordination number for the simple-cubic crystal
structure?

(b) Calculate the atomic packing factor for simple cubic.

©zyBooks 01/07/24 20:38 1857794

PARTICIPATION 3.4.7: Determination of HCP unit cell volume (Example problem 3.3 inSahajpreet
the 10th Bansal
ACTIVITY
edition). UCALGARYENGG204EgbertsFall2023

Animation content:

An image of a hexagonal prism representing a hexagonal close-packed unit cell is shown on the left
side of the animation screen with a circle representing an atom at each corner, in the center of the
top and bottom faces, and arranged in a triangle at the midplane with each of the midplane atoms
equidistant from the line that connects the face-centered atoms. The side of the hexagonal faces is
labeled as "a" and the height of the hexagonal prism is labeled as "c". A parallelogram on the bottom
face is shown with corners at the points A, C, and D, which are corners on the left side of the
hexagonal bottom face, and point E which is the center of the bottom face. The origin of a coordinate
system is at the center of the bottom face of the hexagonal prism. Four axes are shown: a 1 which
points toward the front right atom on the bottom face, a 2 which point toward the back right atom on
the bottom face, a 3 which points toward the farthest left atom, and x which points from up from the
©zyBooks
origin toward the center atom on the top face. The equation V C = AREA(c) appears 01/07/24
below 20:38 1857794
the image.
Sahajpreet Bansal
The parallelogram ACDE moves from its place in the image to the right side of the animation screen.
UCALGARYENGG204EgbertsFall2023
The angle between the lines AC and AB is labeled 60 degrees and the angle between the lines AC and
BC is labeled 30 degrees. Dotted lines are shown which fill in the rest of the hexagon. The edge length
¯ ¯ a√ 3
a is equal to 2R, with R being the atomic radius. The equations CD = a and BC = acos(30 ∘ ) = 2
appear next to each other below the parallelogram. The equation
¯ ¯ a√ 3
AREA = (3)(CD)(BC)appearsbelowthepreviousequations. Theequation\(AREA = (3)(a)( 2 appearsbelowthep
3a 2√3
appears below the previous equation. The equation V C = ( 2
)(c) appears below the equation for
the volume of the unit cell, V C, which is below the image of the hexagonal prism. The equation
3a 2c√3 3 ( 2R ) 2c√3
VC = ( 2
) appears below the previous equation. The equation V C = ( 2
) appears below
the previous equation. The equation V C = 6R 2c√3 appears below the previous equation. A box
appears around the previous equation to show that it is the answer.

Animation captions:

1. HCP unit cell volume V C is equal to the product of the base area, Area, and the unit cell height, c,
V C = (Area)(c).
2. The base area of an HCP unit cell, Area, is three times the area of the parallelepiped ACDE,
¯ ¯
which is equal to the product of the lengths of CD and BC.
a√ 3
3. Substituting the equation for the base area, (3)(a)( 2 ), into the equation for the volume of the
3a 2c√3
unit cell results in the equation V C = 2
.
4. For the HCP unit cell, the edge length is a = 2R. Substituting 2R for a in the equation for V C
2
lt i th ti √

3.4.8: Computation of the atomic packing factor for HCP unit ©zyBooks 01/07/24 20:38 1857794
PARTICIPATION
ACTIVITY
cells.
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
VS
Given that (1) the equation for the atomic packing factor is, APF = V , (2) the volume of a
C
4
sphere is equal to 3 πR 3, and (3) the volume of a hexagonal unit cell V C = 24R 3√2, answer the
following items.
1) A hexagonal close-packed (HCP) unit
cell has _____ associated atoms.
2
4
6

2) The volume of atoms in the HCP unit

©zyBooks 01/07/24 20:38 1857794
cell, V S, is equal to _____. Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
8πR 3
16
πR 3
3
8
πR 3
3
3) The atomic packing factor (APF) for the
HCP crystal structure is equal to _____.
0.74
0.68
0.49

PARTICIPATION
ACTIVITY
3.4.9: Metallic crystal structure unit cells.

If unable to drag and drop, refresh the page.

Face-centered cubic Hexagonal close-packed Atomic packing factor

Body-centered cubic

The fraction of a unit cell occupied by

hard-sphere atoms or ions

Atoms located at unit cell corners and

face centers

Atoms located at unit cell corners©zyBooks

and 01/07/24 20:38 1857794
the unit cell center Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

ABAB stacking of close-packed planes

of atoms

Reset
 CHALLENGE 3.4.1: Computing the FCC unit cell volume from atomic radius (Problem 3.2 in the
ACTIVITY 10th edition).

511506.3715588.qx3zqy7

Start

If the atomic radius of \(\text{gold}\) is \(0.144 \;\text{nm}\), calculate the volume of its unit ce
©zyBooks 01/07/24 20:38 1857794
meters. Sahajpreet Bansal
Ex: 10 UCALGARYENGG204EgbertsFall2023
Ex: 1.23 \(\times 10\) \(\text{m}^{3}\)

Check Try again

Section glossary

face-centered cubic (FCC): A crystal structure found in some common elemental

metals. Within the cubic unit cell, atoms are located at all corner and face-centered
positions.

coordination number: The number of atomic or ionic nearest neighbors.

atomic packing factor (APF): The fraction of the volume of a unit cell that is occupied
by hard-sphere atoms or ions.

body-centered cubic (BCC): A common crystal structure found in some elemental

metals. Within the cubic unit cell, atoms are located at corner and cell center positions.

hexagonal close-packed (HCP): A crystal structure found for some metals. The HCP
unit cell is of hexagonal geometry and is generated by the stacking of close-packed
planes of atoms.

(*1) Alternatively, the unit cell for HCP may be specified in terms of the parallelepiped defined by the atoms labeled
©zyBooks 01/07/24 20:38 1857794
A through H in the figure. Thus, the atom denoted J lies within the unit cell interior. Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

3.5 Crystal structures: Density computations

A knowledge of the crystal structure of a metallic solid permits computation of its theoretical density ρ through the
relationship

Theoretical density for metals

 nA
ρ= V N (3.5a)
C A

where

n = number of atoms associated with each unit cell

A = atomic weight
Vc = volume of the unit cell ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
NA = Avogadro's number (6.022 × 10 23 atoms UCALGARYENGG204EgbertsFall2023
/ mol)

PARTICIPATION 3.5.1: Theoretical density computation for copper (Example problem 3.4 in the
ACTIVITY 10th edition).

Animation content:

An image of a hard-shell face-centered cubic unit cell appears in the upper left of the animation. A line
labeled R appears from the center of the front facing atom to the outer edge of the front facing atom
towards the right. The equations R = 0.128nm and A Cu = 63.5g / mol appear below the image on
nA Cu
separate lines. The equation ρ Cu = appears to the right of the image. The equation
V cN A
V C = 16R 3√2 appears below the equation for the Area. A duplicate of the text 16R^3\sqrt{2} moves
from the left side where the original equation was over to the right to appear in the equation
nA Cu nA Cu
= , which appears directly to the right of the equation ρ Cu = . The equation
16R 3√2N A
V cN A
(4atoms/unit cell)(63.5g/mol)
ρ Cu = appears below the previous equation.
16√2(1.28 × 10 − 8cm) 3/unit cell(6.022 × 10 23atoms/mol
Each of the input values (i.e. 63.5 g/mol and (1.28 \times 10^{-8} cm)^3 are duplicated from their
place on the left and moved to the right to take their correct places in the equation.
The equation ρ Cu = 8.89g/cm^3 appears below the previous equation. A red box appears around the
equation showing that it's the answer.

Animation captions:

1. Copper has an atomic radius of 0.128 nm, a face-centered cubic (FCC) crystal structure, and an
atomic weight of 63.5 g/mol.
nA Cu
2. The theoretical density of copper can be determined using the equation ρ Cu = V N . An FCC
©zyBooksc 01/07/24
A 20:38 1857794
unit cell has a volume of V C = 16R 3√2 and includes 4 atoms. Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
3. The theoretical density is computed by substituting the values of n, A Cu, R, and N A in the
nA Cu
equation ρ Cu = V N resulting in ρ Cu = 8.89 g/cm 3, similar to copper's literature value,
c A

ρ Lit = 8.94 g/cm 3.

PARTICIPATION
ACTIVITY 3.5.2: Theoretical density for metals.

Match the symbol to the corresponding meaning in the theoretical density equation for
metals.

If unable to drag and drop, refresh the page.

ρ A n NA VC ©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

Theoretical density

Number of atoms per unit cell

Atomic weight

Unit cell volume

Avogadro's number

Reset

CHALLENGE
ACTIVITY
3.5.1: Calculating atomic radius (Problem 3.9 in the 10th edition).

511506.3715588.qx3zqy7

Start

Calculate the radius of a \(\mathrm{ platinum}\) atom in \(\mathrm{cm}\),

given that \(\mathrm{Pt}\) has a FCC crystal structure, a density of \(21.4
\mathrm{~g/cm}^{3}\), and an atomic weight of \(195.08
\mathrm{~g/mol}\). Ex: 5
\(R =\) Ex: 2.34 \(\times \ 10\) \(\mathrm{cm}\)

Check Try again

©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
CHALLENGE 3.5.2: Computing the density of a hypothetical metal with a simple cubic crystal
ACTIVITY structure (Problem 3.11 in the 10th edition).

511506.3715588.qx3zqy7

Start
 A hypothetical metal has the simple cubic crystal structure shown in the figure
below. If its atomic weight is \(84.5 \mathrm{~g/mol} \) and the atomic radius is \
(0.161 \mathrm{~nm}\), compute its density.

Ex: 1.11 \(\mathrm{g/cm^{3}}\) ©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
1

Check Try again

CHALLENGE
ACTIVITY
3.5.3: Computing theoretical density (Problem 3.13 in the 10th edition).

511506.3715588.qx3zqy7

CHALLENGE 3.5.4: Computing the atomic packing factor of a hypothetical metal with
ACTIVITY tetragonal symmetry (Problem 3.16 in the 10th edition).

511506.3715588.qx3zqy7

CHALLENGE 3.5.5: Calculating the atomic radius of an element with HCP crystal structure
ACTIVITY (Problem 3.19 in the 10th edition).

511506.3715588.qx3zqy7

3.6 Crystal structures: Polymorphism and allotropy

Some metals, as well as nonmetals, may have more than one crystal structure, a phenomenon known as
polymorphism. When found in elemental solids, the condition is often termed allotropy. The prevailing crystal
structure depends on both the temperature and the external pressure. One familiar example is found in carbon:
graphite is the stable polymorph at ambient conditions, whereas diamond is formed at extremely high pressures.
Also, pure iron has a BCC crystal structure at room temperature, which changes©zyBooks 01/07/24
to FCC iron 20:38(1674°F).
at 912°C 1857794
Sahajpreet Bansal
Most often a modification of the density and other physical properties accompanies a polymorphic
UCALGARYENGG204EgbertsFall2023
transformation.

PARTICIPATION
ACTIVITY
3.6.1: Allotropic transformation of iron.

Animation content:
A body-centered cubic unit cell appears on the left side of the screen with an atom at each cube
corner and an atom in the center of the cube. The label "Body-centered cubic iron" appears above the
cube. A thermometer appears on the right side of the animation screen with the temperatures 0 ∘ C),
20 ∘ C), and 912 ∘ C) labeled on the left side of the thermometer and the temperatures 32 ∘ C), 68 ∘ C),
and 1674 ∘ F) labeled on the right side of the thermometer. The thermometer is filled in red from the
bottom up to the 20 ∘ C) line. The thermometer red level goes up to the 912 ∘ C) line. The center atom
from the BCC unit cell disappears and red shaded atoms appear in the center of each face. The label
above the cube changes to "Face-centered cubic iron". ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Animation captions:

1. Pure iron (Fe) has a body-centered cubic crystal structure at room temperature (about 20 ∘ C).
2. The crystal structure of pure iron changes from body-centered cubic to face-centered cubic at
912 ∘ C.
3. FCC iron is denser than BCC iron. Therefore, the volume of 1 kg of FCC iron is less than the
volume of 1 kg of BCC iron.

Material of importance 3.6.1: Tin (its allotropic transformation).

Another common metal that experiences an allotropic change is tin. White (or β) tin, having a
body-centered tetragonal crystal structure at room temperature, transforms, at 13.2°C
(55.8°F), to gray (or α) tin, which has a crystal structure similar to that of diamond (i.e., the
diamond cubic crystal structure); this transformation is represented schematically as follows:

The rate at which this change takes place is extremely slow; however, the lower the
temperature (below 13.2°C) the faster the rate. Accompanying this white-to-gray-tin
transformation is an increase in volume (27%), and, accordingly, a decrease in density (from
7.30 g/cm3 to 5.77 g/cm3). Consequently, this volume expansion results in the disintegration
of the white tin metal into a coarse powder of the gray allotrope. For normal subambient
temperatures, there is no need to worry about this disintegration process for tin products
because of the very slow rate at which the transformation occurs. ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
This white-to-gray tin transition produced some rather dramatic results in 1850 in Russia. The
UCALGARYENGG204EgbertsFall2023
winter that year was particularly cold, and record low temperatures persisted for extended
periods of time. The uniforms of some Russian soldiers had tin buttons, many of which
crumbled because of these extreme cold conditions, as did also many of the tin church organ
pipes. This problem came to be known as the tin disease.
 ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

Specimen of white tin (left). Another specimen disintegrated upon transforming to gray tin
(right) after it was cooled to and held at a temperature below 13.2°C for an extended period of
time.

PARTICIPATION
ACTIVITY 3.6.2: Tin's allotropic transformation.

1) An allotropic transformation occurs in

tin at _____ ∘ C.
13.2
20.0
55.8

2) The white-to-gray-tin transformation

causes an increase in _____.
mass
density
volume

3) Tin's allotropic transformation occurs at

a _____ rate at normal subambient
temperatures.
slow
moderate ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
fast UCALGARYENGG204EgbertsFall2023

Section glossary

polymorphism: The ability of a solid material to exist in more than one form or crystal
structure.
 allotropy: The possibility of the existence of two or more different crystal structures for
a substance (generally an elemental solid).

3.7 Crystal structures: Crystal systems

©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Because there are many different possible crystal structures, it is sometimes convenient to divide them into
groups according to unit cell configurations and/or atomic arrangements. One such scheme is based on the unit
cell geometry, that is, the shape of the appropriate unit cell parallelepiped without regard to the atomic positions in
the cell. Within this framework, an x-y-z coordinate system is established with its origin at one of the unit cell
corners; each of the x, y, and z axes coincides with one of the three parallelepiped edges that extend from this
corner, as illustrated in Figure 3.7.1. The unit cell geometry is completely defined in terms of six parameters: the
three edge lengths a, b, and c, and the three interaxial angles α, β, and γ. These are indicated in Figure 3.7.1, and are
sometimes termed the lattice parameters of a crystal structure.

Figure 3.7.1

A unit cell with x, y, and z coordinate axes, showing axial lengths (a, b, and c) and interaxial
angles (α, β, and γ).

On this basis there are seven different possible combinations of a, b, and c and α, β, and γ, each of which
represents a distinct crystal system. These seven crystal systems are cubic, tetragonal, hexagonal, orthorhombic,
rhombohedral,2 monoclinic, and triclinic. The lattice parameter relationships and unit cell sketches for each are
represented in Table 3.7.1. The cubic system, for which a = b = c and α = β = γ =©zyBooks
90°, has 01/07/24
the greatest degree
20:38 of
1857794
Sahajpreet
symmetry. The least symmetry is displayed by the triclinic system, because a ≠ b ≠ c and α ≠ β ≠ γ. Bansal
3
UCALGARYENGG204EgbertsFall2023

Table 3.7.1: Lattice parameter relationships and figures showing unit cell
geometries for the seven crystal systems.
 Axial Unit Cell
Crystal System Relationships Interaxial Angles Geometry

Cubic a=b=c α = β = γ = 90°

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
α = β = 90°, γ = UCALGARYENGG204EgbertsFall2023
Hexagonal a=b≠c
120°

Tetragonal a=b≠c α = β = γ = 90°

Rhombohedral
a=b=c α = β = γ ≠ 90°
(Trigonal)

Orthorhombic a≠b≠c α = β = γ = 90°

Monoclinic a≠b≠c α = γ = 90° ≠ β

Triclinic a≠b≠c α ≠ β ≠ γ ≠ 90°

VMSE: Crystal systems: 3D perspectives

VMSE 3.7.1: VMSE: Cubic crystal system.

Click and drag the cubic crystal system ©zyBooks 01/07/24 20:38 1857794
below to rotate in 3D. Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Start

VMSE 3.7.2: VMSE: Hexagonal crystal system.

 Click and drag the hexagonal crystal system
below to rotate in 3D.

Start

VMSE 3.7.3: VMSE: Tetragonal crystal system.

©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
Click and drag the tetragonal crystal system
UCALGARYENGG204EgbertsFall2023
below to rotate in 3D.

Start

VMSE 3.7.4: VMSE: Rhombohedral (Trigonal) crystal system.

Click and drag the rhombohedral (Trigonal) crystal system
below to rotate in 3D.

Start

VMSE 3.7.5: VMSE: Orthorhombic crystal system.

Click and drag the orthorhombic crystal system
below to rotate in 3D.

Start

VMSE 3.7.6: VMSE: Monoclinic crystal system.

Click and drag the monoclinic crystal system
below to rotate in 3D.

Start

VMSE 3.7.7: VMSE: Triclinic crystal system. ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
Click and drag the triclinic crystal system UCALGARYENGG204EgbertsFall2023

below to rotate in 3D.

Start

From the discussion of metallic crystal structures, it should be apparent that both FCC and BCC structures belong
to the cubic crystal system, whereas HCP falls within the hexagonal system. The conventional hexagonal unit cell
really consists of three parallelepipeds situated as shown in Table 3.7.1.

fitness_center EXERCISE 3.7.1: Concept Check help_outline

(a) What is the difference between crystal structure and crystal
system?
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
It is important to note that many of the principles and concepts addressed in previous discussions in this chapter
UCALGARYENGG204EgbertsFall2023
also apply to crystalline ceramic and polymeric systems. For example, crystal structures are most often described
in terms of unit cells, which are normally more complex than those for FCC, BCC, and HCP. In addition, for these
other systems, we are often interested in determining atomic packing factors and densities, using modified forms
of Equations 3.4c and 3.5a. Furthermore, according to unit cell geometry, crystal structures of these other material
types are grouped within the seven crystal systems.

PARTICIPATION
ACTIVITY 3.7.1: Crystal systems.

1) The _____ crystal system has the most

symmetry.
triclinic
tetragonal
cubic

2) The _____ crystal system has three

equal interaxial angles and three
different edge lengths.
orthorhombic
rhombohedral
hexagonal

3) The _____ crystal system has three

different edge lengths and two equal
interaxial angles.
cubic
triclinic
monoclinic
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Section glossary

lattice parameters: The combination of unit cell edge lengths and interaxial angles that
defines the unit cell geometry.

crystal system: A scheme by which crystal structures are classified according to unit
cell geometry. This geometry is specified in terms of the relationships between edge
 lengths and interaxial angles. There are seven different crystal systems.

(*2) Also called trigonal.

(*3) In simple terms, degree of crystal symmetry may be identified by the number of unique unit cell parameters—
that is, higher symmetries are associated with fewer parameters. For example, cubic structures have the highest
©zyBooks 01/07/24 20:38 1857794
symmetry inasmuch as there is only unique lattice parameter—i.e., the unit cell edge length, a. OnBansal
Sahajpreet the other hand,
UCALGARYENGG204EgbertsFall2023
for triclinic, which has the lowest symmetry, there are six unique parameters—three unit cell edge lengths and three
interaxial angles.

3.8 Crystallographic points, directions and planes:

Point coordinates
When dealing with crystalline materials, it often becomes necessary to specify a particular point within a unit cell, a
crystallographic direction, or some crystallographic plane of atoms. Labeling conventions have been established in
which three numbers or indices are used to designate point locations, directions, and planes. The basis for
determining index values is the unit cell, with a right-handed coordinate system consisting of three (x, y, and z)
axes situated at one of the corners and coinciding with the unit cell edges, as shown in Figure 3.7.1. For some
crystal systems—namely, hexagonal, rhombohedral, monoclinic, and triclinic—the three axes are not mutually
perpendicular, as in the familiar Cartesian coordinate scheme.

Sometimes it is necessary to specify a lattice position within a unit cell. Lattice position is defined in terms of three
lattice position coordinates, which are associated with the x, y, and z axes—we have chosen to label these
coordinates as Px, Py, and Pz. Coordinate specifications are possible using three point indices: q, r, and s. These
indices are fractional multiples of a, b, and c unit cell lengths—that is, q is some fractional length of a along the x
axis, r is some fractional length of b along the y axis, and similarly for s. In other words, lattice position coordinates
(i.e., the Ps) are equal to the products of their respective point indices and the unit cell edge lengths—viz.

P x = qa (3.8a)

P y = rb (3.8b)

P z = sc (3.8c)

To illustrate, consider the unit cell in Figure 3.8.1, the x-y-z coordinate system with its origin located at a unit cell
©zyBooks
corner, and the lattice site located at point P. Note how the location of P is related 01/07/24 20:38
to the products of its 1857794
q, r, and s
4 Sahajpreet Bansal
point indices and the unit cell edge lengths.
UCALGARYENGG204EgbertsFall2023

Figure 3.8.1
 ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

The manner in which the q, r, and s coordinates at point P within the unit cell are determined.
The q index (which is a fraction) corresponds to the distance qa along the x axis, where a is the
unit cell edge length. The respective r and s indices for the y and z axes are determined
similarly.

PARTICIPATION
ACTIVITY 3.8.1: Point coordinates in a face-centered cubic unit cell.

Animation content:

A face-centered cubic unit cell appears on the left side of the animation screen with edge length, a.
The label "Face-centered cubic" appears above the unit cell. A coordinate system appears with the
origin on the back left atom on the bottom, the x-axis pointing towards the front left atom on the
bottom, the y-axis towards the back right atom on the bottom, and the z-axis towards the back left
atom on the top. The equations P x = qa, P y = ra, and P z = sa appear on the right side of the animation
screen with the label "Coordinates and indices" above. A line appears from the origin halfway along
1
the bottom left edge labeled as q. The equation q = 2 appears above the line and moves to the right
side of the animation screen below the previous equations. A line labeled r appears from the endpoint
1
of the previous line to the atom at the center of the bottom face. The equation r = 2 appears above
the line and moves to the right side of the animation screen next to the equation for q. A line labeled s
appears from the atom at the center of the bottom face to the atom at the center of the top face. The
equation s = 1 appears beside the line and moves to the right side of the animation screen next to the
equation for r. The equation = 40nm appears next to the label for a showing the value of a. The
1
equation P x = ( 2 )(0.40nm) = 0.20nm = P x appears on the right side of the animation screen below the
equations for q, r, and s. A blue box appears around the value 0.20 nm to show that it's the answer.
1
The equation P y = ( 2 )(0.40nm) = 0.20nm = P y appears below the previous equation.
©zyBooksA blue box 20:38 1857794
01/07/24
Sahajpreet Bansal
appears around the value 0.20 nm to show that it's the answer. The equation
UCALGARYENGG204EgbertsFall2023
P z = (1)(0.40nm) = 0.40nm = P z appears below the previous equation. A blue box appears around the
value 0.40 nm to show that it's the answer.

Animation captions:

1. A face-centered cubic unit cell is a cube of side length, a, with atoms located at all corners and
at the center of each face.
 2. An x − y − z coordinate system is constructed with the origin located at a unit cell corner to find
the lattice position coordinates of specific points in the crystal structure.
3. The top face-centered atom's lattice position coordinates are (P x, P y, P z), which are related to
the side length a and point indices (q r s).
1 1
4. For the top face-centered atom, q = 2 ; r = 2 ; s = 1.
5. For a unit cell with a = 0.40 nm, the lattice position coordinates are found by multiplying a by
each of the point indices (q r s).
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
PARTICIPATION
ACTIVITY
3.8.2: Crystallographic points.

1) The origin of a crystallographic

coordinate system is placed _____ of a
cubic unit cell.
at the center
on the edge
at a corner

2) The three axes in a crystallographic

coordinate system for a _____ crystal
system are mutually perpendicular.
tetragonal
hexagonal
rhombohedral

3) The point indices q, r, and s are _____.

≤0
≥ 0 and ≤ 1
≥1

PARTICIPATION 3.8.3: Location of point having specified coordinates (Example problem 3.5 in
ACTIVITY
the 10th edition).

Animation content:
©zyBooks 01/07/24 20:38 1857794
An image showing a parallelepiped appears on the left side of the animation screen with an x, y,Bansal
Sahajpreet z
coordinate system that has the origin at the back left corner on the bottom face. The x-axis points
UCALGARYENGG204EgbertsFall2023
along the bottom left edge, the y-axis points along the back edge of the bottom face, and the z-axis
points along the left edge of the back face. The left edge of the front face is 0.40 nm, the left edge of
the top face is 0.48 nm, and the back edge of the top face is 0.46 nm. The equations a = 0.48nm,
1 1
b = 0.46nm, and c = 0.40nm appear below the image. The equations q = 4 , r = 1, and s = 2 appear
below the previous equations. The equations P x = qa, P y = rb, and P z = sc appear lined up horizontally
with some spacing to the right side of the image of the parallelepiped aligned vertically with spacing
 1
in between. The equations P x = ( 4 )(0.48nm) and P x = 0.12nm appear on the right side of the
animation screen by the previous equation for P x. An arrow labeled 0.12 nm appears on the x-axis.
The equations P y = (1)(0.46nm) and P y = 0.46nm appear beside the previous equation for P y. An
arrow labeled 0.46 nm appears from the endpoint of the previous arrow to the right edge of the
1
bottom face. The equations P z = ( 2 )(0.40nm) and P z = 0.20nm appear beside the equation for P z. An
arrow labeled 0.20 nm appears starting from the endpoint of the previous arrow parallel to the z axis
©zyBooks 01/07/24 20:38 1857794
halfway up the right face of the parallelepiped.
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Animation captions:

1. A coordinate system (x, y, z) is positioned with the origin at one corner of a parallelepiped unit
cell. Unit cell edge lengths are a = 0.48 nm, b = 0.46 nm, and c = 0.40 nm.
2. The equations are P x = qa, P y = rb, and P z = sc are used to find the lattice position coordinates
1 1
of the point having indices q = 4 , r = 1, and s = 2 .
3. Substituting the values of q, r, s and a, b, c into the equations results lattice point coordinates
(P x = 0.12 nm, P y = 0.46 nm, and 0.20 nm).

PARTICIPATION
ACTIVITY 3.8.4: Specification of point indices (Example problem 3.6 in the 10th edition).

Animation content:

An image showing a parallelepiped appears on the left side of the animation screen with an x, y, z
coordinate system that has the origin at the back left corner on the bottom face. The x-axis points
along the bottom left edge, the y-axis points along the back edge of the bottom face, and the z-axis
points along the left edge of the back face. The bottom right edge is labeled as a. The front bottom
edge is labeled as b. The front left is labeled as c. Nine points are labeled with the corner points on the
bottom face labeled 1-4 starting at the origin and going counterclockwise. The middle point of the
parallelepiped is labeled 5. The corner points on the top face are labeled 6-9 starting at the point on
the z-axis and going counterclockwise. The equations P x = qa = 0a, P y = rb = 0b, and P z = sc = 0c
appear below the image lined up horizontally.
The equations q = 0, r = 0, and s = 0 appear below the previous equations aligning the equals signs
with the second equals sign in each of the previous equations. A table showing the point coordinates
of each labeled point appears on the right side of the animation screen. Point 1=(0, 0, 0), point 2=(1, 0,
0), point 3=(1, 1, 0), point 4=(0, 1, 0), point 5=(1/2, 1/2, 1/2), point 6=(0, 0, 1), point 7=(1, 0, 1), point 8=
(1, 1, 1), point 9=(0, 1, 1).
©zyBooks 01/07/24 20:38 1857794
Animation captions: Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

1. A coordinate system (x, y, z) is positioned with the origin at one corner of a parallelepiped unit
cell to find the point indices of specific points in the crystal structure.
2. The indices of point 1 (P x = 0a, P y = 0b, P z = 0c) in the unit cell can be found using the
equations P x = qa, P y = rb, and P z = sc and solving for q, r, and s.
3. Point indices for points 2 through 9 in the unit cell are determined using the same procedure.
 CHALLENGE 3.8.1: Calculating the coordinate indices of atoms in an FCC unit cell (adapted
ACTIVITY from Problem 3.24 in the 10th edition).

511506.3715588.qx3zqy7

CHALLENGE 3.8.2: Calculating the coordinate indices of atoms in an NaCl unit cell (adapted
ACTIVITY from Problem 3.25 in the 10th edition). ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
511506.3715588.qx3zqy7
UCALGARYENGG204EgbertsFall2023

(*4) We have chosen not to separate the q, r, and s indices by commas or any other punctuation marks (which is
the normal convention).

3.9 Crystallographic points, directions and planes:

Crystallographic directions
A crystallographic direction is defined as a line directed between two points, or a vector. The following steps are
used to determine the three directional indices:

1. A right-handed x-y-z coordinate system is first constructed. As a matter of convenience, its origin may be
located at a unit cell corner.
2. The coordinates of two points that lie on the direction vector (referenced to the coordinate system) are
determined—for example, for the vector tail, point 1: x1, y1, and z1; whereas for the vector head, point 2: x2, y2,
and z2.5
3. Tail point coordinates are subtracted from head point components—that is, x2 − x1, y2 − y1, and z2 − z1.
4. These coordinate differences are then normalized in terms of (i.e., divided by) their respective a, b, and c
lattice parameters—that is,

x2 − x1 y2 − y1 z2 − z1
a b c

which yields a set of three numbers.

5. If necessary, these three numbers are multiplied or divided by a common factor to reduce them to the
smallest integer values.
6. The three resulting indices, not separated by commas, are enclosed in square brackets, thus: [uvw]. The u, v,
and w integers correspond to the normalized coordinate differences referenced to the x, y, and z axes,
respectively.
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
In summary, the u, v, and w indices may be determined using the following equations:
UCALGARYENGG204EgbertsFall2023

u=n
( ) x2 − x1
a
(3.9a)
 v=n
( )
y2 − y1
b
(3.9b)

w=n
( )
z2 − z1
c ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
(3.9c)

UCALGARYENGG204EgbertsFall2023
In these expressions, n is the factor that may be required to reduce u, v, and w to integers.

For each of the three axes, there are both positive and negative coordinates. Thus, negative indices are also

[ ]
ˉ direction has a
possible, which are represented by a bar over the appropriate index. For example, the 111
component in the −y direction. Also, changing the signs of all indices produces an antiparallel direction; that is,

[11ˉ 1ˉ ] is directly opposite to [111ˉ ]. If more than one direction (or plane) is to be specified for a particular crystal
structure, it is imperative for maintaining consistency that a positive-negative convention, once established, not be
changed.

The [100], [110], and [111] directions are common ones; they are drawn in the unit cell shown in Figure 3.9.1.

Figure 3.9.1: The [100], [110], and [111] directions within a unit cell.

VMSE: Crystallographic directions: 3D perspectives

Each of the following VMSE interactive objects presents a crystallographic vector positioned within a unit cell,
which can be rotated in 3D.
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
ˉ direction.
VMSE 3.9.1: [101]
ˉ
Click and drag below to explore the [101]
direction in 3D.

Start
 ˉ direction.
VMSE 3.9.2: [111]
ˉ
Click and drag below to explore the [111]
direction in 3D.

Start

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
VMSE 3.9.3: [201] direction.
Click and drag below to explore the [201]
direction in 3D.

Start

ˉ
VMSE 3.9.4: [121] direction.
ˉ
Click and drag below to explore the [121]
direction in 3D.

Start

ˉ
VMSE 3.9.5: [123] direction.
ˉ
Click and drag below to explore the [123]
direction in 3D.

Start

PARTICIPATION 3.9.1: Determination of directional indices (Example problem 3.7 in the 10th
ACTIVITY
edition).

Animation content:
©zyBooks 01/07/24 20:38 1857794
An image showing a parallelepiped appears on the left side of the animation screen with an x, y,Bansal
Sahajpreet z
UCALGARYENGG204EgbertsFall2023
coordinate system that has the origin at the back left corner on the bottom face. The x-axis points
along the bottom left edge, the y-axis points along the back edge of the bottom face, and the z-axis
points along the left edge of the back face. The bottom right edge is labeled as a. The front bottom
edge is labeled as b. The front left is labeled as c. A direction arrow appears with the tail at the bottom
left point of the front face and the head at a point halfway up the back right edge of the
c
parallelepiped. The equations x 1 = a, y 1 = 0b, z 1 = 0c, x 2 = 0a, y 2 = b, and z 2 = 2 appear with the 1
equations arranged vertically with a bracket and an arrow pointing at the tail of the arrow and the 2
equations arranged vertically with a bracket and an arrow pointing to the head of the arrow. The text
x 2 − x 1 appears to the right of the image. The equation = 0a − a appears immediately to the right of
the previous text. The equation = − a appears immediately to the right of the previous equation. The
text y 2 − y 1 appears below the previous equations. The equation = b − 0b appears immediately to the
right of the previous text. The equation = b appears immediately to the right of the previous
c
equation. The text z 2 − z 1 appears below the previous equations. The equation = 2 − 0c appears
c
©zyBooks
immediately to the right of the previous text. The equation = 2 appears immediately to01/07/24
the right20:38
of 1857794
Sahajpreet Bansal
the previous equation. The equation UCALGARYENGG204EgbertsFall2023
x2 − x1 −a
u=n appearsbelowtheequationsinthepreviousstep. Theequation\( = 2 appears immediately to
a a
the right of the previous equation. The equation = − 2 appears immediately to the right of the
previous equation. A red box appears around the − 2 to show that it's the answer. The equation
y2 − y1 b
v=n appearsbelowthepreviousequations. Theequation\( = 2 appears immediately to the right of
b b
the previous equation. The equation = 2 appears immediately to the right of the previous equation. A
red box appears around the 2 to show that it's the answer. The equation
c
z2 − z1 2
w=n appears immediately to the right of
appearsbelowthepreviousequations. Theequation\( = 2
c c
the previous equation. The equation = 1 appears immediately to the right of the previous equation. A
¯
red box appears around the 1 to show that it's the answer. The text [221] appears above the direction
arrow in the parallelepiped.

Animation captions:

1. A coordinate system (x, y, z) is positioned with the origin at one corner of a parallelepiped to find
a direction vector's tail and head coordinates.
2. The direction vector's tail coordinates x 1, y 1, z 1 are subtracted from the direction vector's head
coordinates x 2, y 2, z 2.
3. The u, v, and w direction indices can be found using the differences in head and tail coordinates,
the edge lengths, and a value n = 2, which is multiplied in each equation to remove fractions.

PARTICIPATION 3.9.2: Construction of a specified crystallographic direction (Example problem

ACTIVITY 3.8 in the 10th edition).

Animation content: ©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
An image showing a parallelepiped appears on the left side of the animation UCALGARYENGG204EgbertsFall2023
screen with an x, y, z
coordinate system that has the origin at the back left corner on the bottom face. The x-axis points
along the bottom left edge, the y-axis points along the back edge of the bottom face, and the z-axis
points along the left edge of the back face. The bottom right edge is labeled as a. The front bottom
edge is labeled as b. The front left is labeled as c. The equations u = 1, v = − 1, and w = 0 appear
below the image. The equations x 1 = 0a, y 1 = 0b, z 1 = 0c appear to the right of the image arranged
vertically with the equals signs aligned. The equation x 2 = ua + x 1 appears below the image. The
 equation = (1)(a) + 0a appears immediately to the right of the previous equation. The equation = a
appears immediately to the right of the previous equation. The equation y 2 = vb + y 1 appears below
the previous equations. The equation = ( − 1)(b) + 0b appears immediately to the right of the
previous equation. The equation = − b appears immediately to the right of the previous equation.
The equation z 2 = wc + z 1 appears below the previous equations. The equation = (0)(c) + 0c appears
immediately to the right of the previous equation. The equation = 0c appears immediately to the right
of the previous equation.
©zyBooks
The equation x 2 = a appears with an arrow at the bottom left point of the front 01/07/24
face, which 20:38 1857794
is labeled
Sahajpreet Bansal
Q. The negative y-axis appears pointing to the left of the origin. The equationUCALGARYENGG204EgbertsFall2023
y 2 = − b appears with
an arrow pointing at a point a distance b left of the origin. A dotted line appears going left from point
Q. A green arrow points from the origin to a point P which is a distance b to the left of point Q. The
¯
label "[110] Direction" appears above the green arrow.

Animation captions:

1. A coordinate system (x, y, z) is positioned with the origin at one corner of a parallelepiped to
¯
draw the direction vector [110].
2. The direction vector's tail is at the origin. The head coordinates can be found by rearranging the
equations for the indices, with n = 1, resulting in head coordinates x 2 = a, y 2 = − b, and z 2 = 0c.
¯
3. The [110] vector is drawn from the tail to the head, which is found by moving first from 0a to a,
then from 0b to − b, and finally from 0c to 0c.

For some crystal structures, several nonparallel directions with different indices are crystallographically equivalent,
meaning that the spacing of atoms along each direction is the same. For example, in cubic crystals, all the
ˉ
directions represented by the following indices are equivalent: [100], 100 [ ] [ ] [ ]
ˉ , [001], and 001ˉ . As a
, [010], 010
convenience, equivalent directions are grouped together into a family, which is enclosed in angle brackets, thus:
⟨100⟩. Furthermore, directions in cubic crystals having the same indices without regard to order or sign—for

[ ]
ˉ 3ˉ —are equivalent. This is, in general, not true for other crystal systems. For example, for
example, [123] and 21
crystals of tetragonal symmetry, the [100] and [010] directions are equivalent, whereas the [100] and [001] are not.

PARTICIPATION
ACTIVITY 3.9.3: Determination of indices for a direction vector in an FCC unit cell.

1 1
Consider the crystallographic direction vector between the left-face atom, (q, r, s) = ( 2 , 0, 2 ),
and the right back corner atom, (q, r, s) = (0, 1, 1), of a face-centered cubic unit cell with edge
length a = 0.40 nm. ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
 ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

1) The index u = _____.

1
-2
1
2

-1

2) The index v = _____.

1
2
-2

3) The index w = _____.

1
-1
1
2

VMSE: Crystallographic Direction Exercises

VMSE 3.9.6: VMSE: Crystallographic direction exercises.

Choose the correct indices for the direction vector shown in the image.
Continue clicking "Reset Exercise" to view new direction vectors.
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Start

VMSE 3.9.7: VMSE: Crystallographic directions: Generate your own

direction.
 Start

Directions in hexagonal crystals

A problem arises for crystals having hexagonal symmetry in that some equivalent crystallographic directions do
not have the same set of indices. This situation is addressed using a four-axis, or Miller-Bravais, coordinate system,
which is shown in Figure 3.9.2a. The three a1, a2, and a3 axes are all contained within a single
©zyBooks plane
01/07/24 (called
20:38 the
1857794
Sahajpreet Bansal
basal plane) and are at 120° angles to one another. The z axis is perpendicular to this basal plane. Directional
UCALGARYENGG204EgbertsFall2023
indices, which are obtained as described earlier, are denoted by four indices, as [uvtw]; by convention, the u, v, and t
relate to vector coordinate differences referenced to the respective a1, a2, and a3 axes in the basal plane; the fourth
index pertains to the z axis.

Figure 3.9.2

Coordinate axis systems for a hexagonal unit cell: (a) four-axis Miller-Bravais; (b) three-
axis.

Conversion from the three-index system (using the a1-a2-z coordinate axes of Figure 3.9.2b) to the four-index
system as

[UVW] → [uvtw]

is accomplished using the following formulas7:

1
u= (2U − V) (3.9d)
3

1 ©zyBooks 01/07/24 20:38 1857794

v= (2V − U) (3.9e)
3 Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

t = − (u + v) (3.9f)

w=W (3.9g)

Here, uppercase U, V, and W indices are associated with the three-index scheme (instead of u, v, and w as
previously), whereas lowercase u, v, t, and w correlate with the Miller-Bravais four-index system. For example, using
 [
ˉ 10
these equations, the [010] direction becomes 12 ]
ˉ ; furthermore, 12
ˉ 10 [ ]
ˉ is also equivalent to the following:

[ ˉ
[1210], 1210 ][ ]
, 1ˉ 2ˉ 10
ˉ .

Several directions have been drawn in the hexagonal unit cell of Figure 3.9.3.

Figure 3.9.3
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

ˉ
For the hexagonal crystal system, the [0001], 1100 [ ]ˉ
, and 1120 [ ]
directions.

Determination of directional indices is carried out using a procedure similar to the one used for other crystal
systems—by the subtraction of vector tail point coordinates from head point coordinates. To simplify the
demonstration of this procedure, we first determine the U, V, and W indices using the three-axis a1-a2-z coordinate
system of Figure 3.9.2b and then convert to the u, v, t, and w indices using Equations 3.9d-3.9g.

The designation scheme for the three sets of head and tail coordinates is as follows:

Axis Head Coordinate Tail Coordinate

a1 ″ ′
a1 a1

a2 ″ ′
a2 a2

z z″ z′

Using this scheme, the U, V, and W hexagonal index equivalents of Equations 3.9a through
©zyBooks 3.9c are
01/07/24 as follows:
20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

( )
″ ′
a1 − a1
U=n (3.9h)
a
 ( )
″ ′
a2 − a2
V=n (3.9i)
a

W=n
( )
z ″ − z′
c
©zyBooks 01/07/24 20:38 1857794(3.9j)
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

In these expressions, the parameter n is included to facilitate, if necessary, reduction of the U, V, and W to integer
values.

PARTICIPATION 3.9.4: Determination of directional indices for a hexagonal unit cell (Example
ACTIVITY problem 3.9 in the 10th edition).

Animation content:

A hexagonal prism with height c and edge length a appears on the left side of the animation screen.
The hexagonal prism has a coordinate system with the origin at the center of the bottom face, the a 1
axis pointing towards the front right atom of the bottom face, the a 2 axis pointing toward the back
right atom of the bottom face, and the z-axis point up towards the center of the top face. The
equations a 1′ = a 2′ = 0 and z ′ = 0c appear below the image. The equations a 1″ = 0a, a 2″ = − a, and
c
z ″ = 2 appear to the left of the image. The equations
″ ′ ″ ′
a1 − a1 a2 − a2 z″ − z′
U = n( ), \(V = n ( ), and\(W = n ( )appeartotherightoftheimagearrangedverticallywith
a a c
appears immediately to the right of the previous equation. The equation
− a − 0a
= 2( )appearsimmediatelytotherightoftheequationforV. Theequation\( = − 2 appears immediately
a
to the right of the previous equation. The equation
c
2
− 0c
= 2( )appearsimmediatelytotherightoftheequationforW. Theequation\( = 1 appears immediately to
c
¯
the right of the previous equation. The text [021] appears below the equations for W. A red box
1
appears around the text to show that it is the answer. The equation u = 3 (2U − V) appears below the
equations in the previous step. The equation
1 2 01/07/24 20:38 1857794
©zyBooks
= 3 [2(0) − ( − 2)]appearsimmediatelytotherightofthepreviousequation. Theequation\( = 3 appears
Sahajpreet Bansal
1 UCALGARYENGG204EgbertsFall2023
immediately to the right of the previous equation. The equation v = 3 (2V − U) appears below the
previous equations. The equation
1 −4
= 3 [2( − 2) − (0)]appearsimmediatelytotherightofthepreviousequation. Theequation\( = 3 appears
immediately to the right of the previous equation. The equation t = − (u + v) appears below the
2 4
previous equations. The equation = − ( 3 − 3 ) appears immediately to the right of the previous
 2
equation. The equation = 3 appears immediately to the right of the previous equation. The equation
w = W appears below the previous equations. The equation = 1 appears immediately to the right of
¯
the previous equation. The text [2423] appears below the previous equations. A red box appears
around the text to show that it is the answer.

Animation captions:
©zyBooks 01/07/24 20:38 1857794
1. An (a 1, a 2, z) coordinate system is positioned with the origin in the center of theSahajpreet
bottom faceBansal
of
UCALGARYENGG204EgbertsFall2023
a hexagonal unit cell to find a direction vector's indices.
′ ′
2. The vector's tail is at the origin with coordinates a 1 = a 2 = 0 and z ′ = 0c. The vector's head
″ ″ c
coordinates are a 1 = 0a, a 2 = − a, and z ″ = 2 .

( ) ( )
″ ′ ″ ′
a1 − a1 a2 − a2
3. The vector indices U, V, and W can be found using the equations U = n a
,V = n a
,

and W = n
( )
z″ −z′
c
, where n = 2, which results in U = 0, V = − 2, and W = 1.

1
4. The vector can be changed to a four-axis scheme using the equations u = 3 (2U − V),
1 ¯
(2V U) ( ) d W d lti l i b 3 lti i th t [2423]

PARTICIPATION
ACTIVITY
3.9.5: Construction of a direction vector in a hexagonal close-packed unit cell.

Consider the crystallographic direction between the atoms at (a 1, a 2, a 3, z) = (0, − 1, 0, 0) and

(a 1, a 2, a 3, z) = (0, 0, 0, 1) as shown in the hexagonal unit cell below.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
 1) The index U = __.

Check Show answer

2) The index V = __.

©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Check Show answer

3) The index W = __.

Check Show answer

4) The index u = __.

Check Show answer

5) The index v = __.

Check Show answer

6) The index t = __.

Check Show answer

7) The index w = __.

Check Show answer

©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
The procedure used to plot direction vectors in crystals having hexagonal symmetry given their sets of indices is
relatively complicated; therefore, we have elected to omit a description of this procedure.

(*5) These head and tail coordinates are lattice position coordinates, and their values are determined using the
procedure outlined previously.

(*7) Reduction to the lowest set of integers may be necessary, as discussed earlier.
3.10 Crystallographic points, directions and planes:
Crystallographic planes
The orientations of planes for a crystal structure are represented in a similar manner. Again, the unit cell is the
basis, with the three-axis coordinate system as represented in Figure 3.7.1. In all but the hexagonal crystal system,
crystallographic planes are specified by three Miller indices as (hkl). Any two planes parallel
©zyBooks to each
01/07/24 other
20:38 are
1857794
equivalent and have identical indices. The procedure used to determine the h, k, and l index numbers
Sahajpreet is as follows:
Bansal
UCALGARYENGG204EgbertsFall2023
1. If the plane passes through the selected origin, either another parallel plane must be constructed within the
unit cell by an appropriate translation, or a new origin must be established at the corner of another unit cell.8
2. At this point, the crystallographic plane either intersects or parallels each of the three axes. The coordinate
for the intersection of the crystallographic plane with each of the axes is determined (referenced to the origin
of the coordinate system). These intercepts for the x, y, and z axes will be designed by A, B, and C,
respectively.9
3. The reciprocals of these numbers are taken. A plane that parallels an axis is considered to have an infinite
intercept and therefore a zero index.
4. The reciprocals of the intercepts are then normalized in terms of (i.e., multiplied by) their respective a, b, and
c lattice parameters. That is,

a b c
A B C

5. If necessary, these three numbers are changed to the set of smallest integers by multiplication or by division
by a common factor.10
6. Finally, the integer indices, not separated by commas, are enclosed within parentheses, thus: (hkl). The h, k,
and l integers correspond to the normalized intercept reciprocals referenced to the x, y, and z axes,
respectively.

In summary, the h, k, and l indices may be determined using the following equations:

na
h= (3.10a)
A

nb
k= (3.10b)
B

nc
l= (3.10c)
C
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
In these expressions, n is the factor that may be required to reduce h, k, and l to integers.
UCALGARYENGG204EgbertsFall2023
An intercept on the negative side of the origin is indicated by a bar or minus sign positioned over the appropriate
index. Furthermore, reversing the directions of all indices specifies another plane parallel to, on the opposite side
of, and equidistant from the origin. Several low-index planes are represented in Figure 3.10.1.
 Figure 3.10.1: Representations of a series each of the (a) (001), (b) (110),
and (c) (111) crystallographic planes.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

VMSE: Crystallographic planes: 3D perspectives

Each of the following VMSE interactive objects presents a crystallographic plane positioned within a unit cell,
which can be rotated in 3D by clicking and dragging.

VMSE 3.10.1: (011) plane.

Start

ˉ plane.
VMSE 3.10.2: (111)

Start ©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

VMSE 3.10.3: (201) plane.

Start
 ˉ
VMSE 3.10.4: (130) plane.

Start

ˉ plane.
VMSE 3.10.5: (321)
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
Start UCALGARYENGG204EgbertsFall2023

One interesting and unique characteristic of cubic crystals is that planes and directions having the same indices
are perpendicular to one another; however, for other crystal systems there are no simple geometrical relationships
between planes and directions having the same indices.

PARTICIPATION 3.10.1: Determination of planar (Miller) indices (Example problem 3.10 in the
ACTIVITY
10th edition).

Animation content:

* An image showing a parallelepiped with sides labeled a, b, and c, a coordinate system (x, y, z) with
the origin at the back left bottom corner, and a plane appears on the left side of the animation screen
* The first image fades out and an image of the previous parallelepiped now in dotted lines with
another similar parallelepiped to the right with a coordinate system (x', y, z') with origin O' at the back
left corner fades in with the plane in the same location and of the same size as before. White boxes
c
cover the equations B = − b and C = 2 so that the equations can't be seen until the next step. A white
¯
box also covers the text (012) so that it can't be seen until the last step.
c
* The white boxes covering the equations B = − b and C = 2 are removed to reveal the equations.
na 1a
* The equation h = appears to the right of the image. The equation = appears immediately to
A ∞a
the right of the previous equation. The equation = 0 appears immediately to the right of the previous
equation.
nb 1b
* The equation k = appears below the previous equations. The equation = appears
B −b
immediately to the right of the previous equation with a copy of the text -b moving from the equation
in the image into place in the equation. The equation = − 1 appears immediately to the right of the
©zyBooks 01/07/24 20:38 1857794
previous equation. Sahajpreet Bansal
nc UCALGARYENGG204EgbertsFall2023
1c
* The equation l = appears below the previous equations. The equation = c appears
C
2
immediately to the right of the previous equation with a copy of the text c/2 moving from the
equation in the image into place in the equation. The equation = 2 appears immediately to the right
of the previous equation.
 ¯
* The white box covering the text (012) is removed to reveal the text.

Animation captions:

1. A coordinate system (x, y, z) is positioned with the origin at one corner of a parallelepiped (point
O) to find the Miller indices of a plane.
©zyBooks 01/07/24 20:38 1857794
2. A new coordinate system (x ′ , y, z ′ ) is positioned with the origin at one corner ofSahajpreet
an adjacent
Bansal
parallelepiped (point O') because the plane passes through the original UCALGARYENGG204EgbertsFall2023
origin.
3. The plane does not intersect the x ′ -axis, making the intercept A = ∞a. The y-intercept is B = − b
c
and the z ′ -intercept is C = 2 .
na nb nc
4. The Miller indices can be found using the equations h = A , k = B , and l = C , with n = 1, which
¯
results in h = 0, k = − 1, and l = 2, which is the (012) plane.

PARTICIPATION 3.10.2: Construction of a specified crystallographic plane (Example problem

ACTIVITY
3.11 in the 10th edition).

Animation content:

* An image showing a parallelepiped with sides labeled a, b, and c, and a coordinate system (x, y, z)
with origin O at the back left bottom corner appears on the left side of the animation screen.
* The equations h = 1, k = 0, and l = 1 appear below the image.
na (1)(a)
* The equation A = appears to the right of the image. The equation appears immediately to
h 1
the right of the previous equation. The equation = a appears immediately to the right of the previous
equation
nb (1)(b)
* The equation B = appears below the previous equations. The equation appears
k 0
immediately to the right of the previous equation. The equation = ∞b appears immediately to the
right of the previous equation.
nc (1)(c)
* The equation C = appears below the previous equations. The equation appears
l 1
immediately to the right of the previous equation. The equation = c appears immediately to the right
of the previous equation.
* The equation C = c appears to the left of the image with an arrow pointing to the z-intercept and the
©zyBooks 01/07/24 20:38 1857794
equation A = a appears to the left of the image with an arrow pointing to the x-intercept similar Bansal
Sahajpreet to
what is shown in the following image: UCALGARYENGG204EgbertsFall2023
* A plane appears on the parallelepiped intersecting the x axis at a and the z axis at c.

Animation captions:

1. A coordinate system (x, y, z) is positioned with the origin at one corner of a parallelepiped (point
O) to draw a plane with Miller indices h = 1, k = 0, and l = 1.
 2. The x, y, and z intercepts are determined by rearranging the equations used to find the Miller
na nb nc
indices, A = h = a, B = k = ∞b, C = l = c.
3. The (101) plane intersects the x-axis at a and the z-axis at c, but parallels (does not intersect) the
y-axis.

PARTICIPATION 3.10.3: Determination of Miller indices for a plane in a face-centered cubic unit
ACTIVITY ©zyBooks 01/07/24 20:38 1857794
cell.
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Determine values for the planar intercepts and the miller indices for a plane passing through
the center atoms in the top, bottom, left, and right faces of an FCC unit cell with nm as shown
in the image below. If the planar intercept is ∞, then type 'infinity' in the answer box.

1) In terms of a, the intercept A = __.

a

Check Show answer

2) In terms of a, the intercept B = __.

a

Check Show answer ©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
3) In terms of a, the intercept C = __.
a

Check Show answer

 4) Miller index h = ___.

Check Show answer

5) Miller index k = ___.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Check Show answer

6) Miller index l = ___.

Check Show answer

VMSE: Crystallographic planes exercises

VMSE 3.10.6: VMSE: Crystallographic planes exercises.

Choose the correct indices for the plane shown in the image. Continue
clicking "Reset Exercise" to view new planes.

Start

VMSE 3.10.7: VMSE: Crystallographic planes: Generate your own plane.

Enter the indices of a plane you
wish to see.

Start

Atomic arrangements

The atomic arrangement for a crystallographic plane, which is often of interest, depends on the crystal structure.
The (110) atomic planes for FCC and BCC crystal structures are represented in©zyBooks 01/07/24
Figures 3.10.2 and20:38 1857794
3.10.3,
Sahajpreet Bansal
respectively. Reduced-sphere unit cells are also included. Note that the atomicUCALGARYENGG204EgbertsFall2023
packing is different for each case.
The circles represent atoms lying in the crystallographic planes as would be obtained from a slice taken through
the centers of the full-size hard spheres.

VMSE: Planar atomic arrangements

 VMSE 3.10.8: VMSE: Planar atomic arrangements: BCC.
In this VMSE interactive activity, click the Miller indices on the left to see
the atomic packing of several crystallographic planes for the BCC
crystal structure. Click "Reset" to clear the viewing field.

Start
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

VMSE 3.10.9: VMSE: Planar atomic arrangements: FCC.

In this VMSE interactive activity, click the Miller indices on the left to see
the atomic packing of several crystallographic planes for the FCC crystal
structure. Click "Reset" to clear the viewing field.

Start

Figure 3.10.2: (a) Reduced-sphere FCC unit cell with the (110) plane. (b)
Atomic packing of an FCC (110) plane. Corresponding atom positions from
(a) are indicated.

Figure 3.10.3: (a) Reduced-sphere BCC unit cell with the (110) plane. (b)
Atomic packing of a BCC (110) plane. Corresponding atom positions from
(a) are indicated.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
A “family” of planes contains all planes that are crystallographically equivalent—that is, having the same atomic
packing; a family is designated by indices enclosed in braces—such as {100}. For example, in cubic crystals, the

( )( )( )( )( )( )
(111), 1ˉ 1ˉ 1ˉ , 111
ˉ , 11ˉ 1ˉ , 111ˉ , 1ˉ 11
ˉ , 11
( )
ˉ 1ˉ , and 111
ˉ planes all belong to the {111} family. However, for

( )
ˉ
tetragonal crystal structures, the {100} family contains only the (100), 100 ( )
ˉ planes because the
, (010), and 010

( )
(001) and 001ˉ planes are not crystallographically equivalent. Also, in the cubic system only, planes having the

123( ) 312 ( )
ˉ and01/07/24
same indices, irrespective of order and sign, are equivalent. For example, both ©zyBooks ˉ belong
20:38 1857794
to the {123}
Sahajpreet Bansal
family. UCALGARYENGG204EgbertsFall2023

PARTICIPATION
ACTIVITY 3.10.4: Atomic arrangements.

1) A single BCC unit cell has _____ atoms

centered on the (110) atomic plane and
a single FCC unit cell has ___ atoms
centered on the (110) atomic plane.
6, 6
5, 6
6, 5

2) For a crystal structure having a unit cell

with cubic symmetry, the _____ plane
belongs to the same family of planes as
the (132) plane.
¯ ¯
(321)
(131)
(122)

3) Two planes that have the same atomic

packing are crystallographically _____.
equivalent
different
symmetric

Hexagonal crystals
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
For crystals having hexagonal symmetry, it is desirable that equivalent planes have the same indices; as with
UCALGARYENGG204EgbertsFall2023
directions, this is accomplished by the Miller-Bravais system shown in Figure 3.9.2a. This convention leads to the
four-index (hkil) scheme, which is favored in most instances because it more clearly identifies the orientation of a
plane in a hexagonal crystal. There is some redundancy in that i is determined by the sum of h and k through

i = − (h + k) (3.10d)

Otherwise, the three h, k, and l indices are identical for both indexing systems.
We determine these indices in a manner analogous to that used for other crystal systems as described previously
—that is, taking normalized reciprocals of axial intercepts, as described in the following example problem.

Figure 3.10.4 presents several of the common planes that are found for crystals having hexagonal symmetry.

Figure 3.10.4

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

( )
ˉ , and 1010
For the hexagonal crystal system, the (0001), 1011 ˉ
( )
planes.

PARTICIPATION 3.10.5: Determination of the Miller-Bravais indices for a plane within a

ACTIVITY hexagonal unit cell (Example problem 3.12 in the 10th edition).

Animation content:

* An image showing a hexagonal prism with sides labeled "a" and height "c" and a coordinate system
(a1, a2, a3, z) with the origin at the center of the bottom face appears towards the left side of the
animation screen with a white box covering the equations A=a, B=-a, and C=c:
* The white boxes covering the equations A = a, B = − a, and C = c are removed, revealing the
equations.
na na nc
* The equations h = A , k = B , l = C , and i = − (h + k) appear aligned vertically to the right of the
image.
(1) (a) ©zyBooks 01/07/24 20:38 1857794
* The equation = a
appears next to the equation for h with a copy of the a fromSahajpreet
below theBansal
UCALGARYENGG204EgbertsFall2023
image moving into its place in the denominator. The equation = 1 appears next to the previous
equation.
(1) (a)
* The equation = −a
appears next to the equation for k with a copy of the − a from below the
image moving into its place in the denominator. The equation = − 1 appears next to the previous
equation.
(1) (c)
* The equation = c
appears next to the equation for l with a copy of the c from above the image
 moving into its place in the denominator. The equation = 1 appears next to the previous equation.
* The equation = − [1 + ( − 1)] appears next to the equation for i with a copy of the values of h and k
moving from their places at the end of the previous equations into place in this equation. The
equation = 0 appears next to the previous equation.
ˉ
* The text (1101) appears underneath the equations. A red box surrounds the text to show that it's the
answer.

Animation captions: ©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
1. A coordinate system (a 1, a 2, z) is positioned with the origin in the center of the bottom face of a
hexagonal unit cell to find the Miller-Bravais indices for a plane.
2. The three intercepts of the plane with the a 1, a 2, and z axes are A = a, B = − a, and C = c,
respectively.
na na nc
3. The Miller-Bravais indices are found using the equations h = A = 1, k = B = − 1, l = C = 1,
ˉ
and i = − (h + k) = 0, where n=1, which result in the (1101) plane.

This concludes our discussion on crystallographic points, directions, and planes. A review and summary of these
topics is found in Table 3.10.1.

Table 3.10.1: Summary of equations used to determine crystallographic

point, direction, and planar indices.

Coordinate Index Representative

Type Symbols Equationa Equation Symbols

Point qrs a Px = lattice position

q= P
x coordinate

Direction

Non-hexagonal [uvw] x1 = tail coordinate—x axis

u=n
( )
x2 − x1
a x2 = head coordinate—x axis

Hexagonal [UVW] ′

( )
a 1 = tail coordinate—a1 axis
a 1″ − a 1′
U=n a
″
a 1 = head coordinate—a1 axis
©zyBooks 01/07/24 20:38 1857794
1
Sahajpreet Bansal
[uvtw] -
UCALGARYENGG204EgbertsFall2023
u = 3 (2U − V)

Plane

Non-hexagonal (hkl) na A = plane intercept—x axis

h= A

Hexagonal (hkil) i = −(h + k) -

a
In these equations a and n denote, respectively, the x-axis lattice parameter, and a reduction-
to-integer parameter.

PARTICIPATION
ACTIVITY
3.10.6: Determination of Miller indices for a plane located in an HCP unit cell.

©zyBooks 01/07/24 20:38 1857794

Use the plane shown in the HCP unit cell in the image below to answer the following Sahajpreet Bansal
questions. If the planar intercept is ∞, then type 'infinity' in the answer box. UCALGARYENGG204EgbertsFall2023

1) In terms of a, the intercept A = _____.

a

Check Show answer

2) In terms of a, the intercept B = _____.

a

Check Show answer

3) In terms of c, the intercept C = _____. ©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
c
UCALGARYENGG204EgbertsFall2023

Check Show answer

 4) Miller index h = _____.

Check Show answer

5) Miller index k = _____.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Check Show answer

6) Miller index i = _____.

Check Show answer

7) Miller index l = _____.

Check Show answer

CHALLENGE 3.10.1: Determining crystal system, crystal structure, and density from
ACTIVITY
crystallographic planes (Problem 3.52 in the 10th edition).

511506.3715588.qx3zqy7

Section glossary

Miller indices: A set of three integers (four for hexagonal) that designate
crystallographic planes, as determined from reciprocals of fractional axial intercepts.

(*8) When selecting a new origin, the following procedure is suggested:

©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
If the crystallographic plane that intersects the origin lies in one of the unit cell faces, move the origin one
UCALGARYENGG204EgbertsFall2023
unit cell distance parallel to the axis that intersects this plane.
If the crystallographic plane that intersects the origin passes through one of the unit cell axes, move the
origin one unit cell distance parallel to either of the two other axes.
For all other cases, move the origin one unit cell distance parallel to any of the three unit cell axes.

(*9) These intercept points are lattice position coordinates, and their values are determined using the procedure
outlined in in another section.
(*10) On occasion, index reduction is not carried out (e.g., for x-ray diffraction studies described in the section on x-
ray diffraction; for example, (002) is not reduced to (001). In addition, for ceramic materials, the ionic arrangement
for a reduced-index plane may be different from that for a nonreduced one.

3.11 Crystallographic points, directions and planes:

Linear and planar densities ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
The two previous sections discussed the equivalency of nonparallel crystallographic directions and planes.
Directional equivalency is related to linear density in the sense that, for a particular material, equivalent directions
have identical linear densities. The corresponding parameter for crystallographic planes is planar density, and
planes having the same planar density values are also equivalent.
Linear density (LD) is defined as the number of atoms per unit length whose centers lie on the direction vector for a
specific crystallographic direction; that is,

number of atoms centered on direction vector

LD = (3.11a)
length of direction vector

The units of linear density are reciprocal length (e.g., nm−1, m−1).

For example, let us determine the linear density of the [110] direction for the FCC crystal structure. An FCC unit cell
(reduced sphere) and the [110] direction therein are shown in Figure 3.11.1a. Represented in Figure 3.11.1b are the
five atoms that lie on the bottom face of this unit cell; here, the [110] direction vector passes from the center of
atom X, through atom Y, and finally to the center of atom Z. With regard to the numbers of atoms, it is necessary to
take into account the sharing of atoms with adjacent unit cells (as discussed in Section 3.4 relative to atomic
packing factor computations). Each of the X and Z corner atoms is also shared with one other adjacent unit cell
along this [110] direction (i.e., one-half of each of these atoms belongs to the unit cell being considered), whereas
atom Y lies entirely within the unit cell. Thus, there is an equivalence of two atoms along the [110] direction vector
in the unit cell. Now, the direction vector length is equal to 4R (Figure 3.11.1b); thus, from Equation 3.11a, the [110]
linear density for FCC is

2 atoms 1
LD 110 = = (3.11b)
4R 2R

Figure 3.11.1

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

(a) Reduced-sphere FCC unit cell with the [110] direction indicated. (b) The bottom face-plane
of the FCC unit cell in (a) on which is shown the atomic spacing in the [110] direction, through
atoms labeled X, Y and Z.
 PARTICIPATION
ACTIVITY
3.11.1: Linear density of a [111] direction in a body-centered cubic unit cell.

Animation content:
©zyBooks 01/07/24 20:38 1857794
A body-centered cubic unit cell with edge length "a" appears on the screen with a coordinate system
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
(x, y, z) that has the origin at the back left bottom corner of the cube. A line with a rectangle around it
appears from the origin through the body-center atom to the atom at the front top right corner of the
cube which is labeled "A". The rectangle increases in size and is shown vertically with three circles
representing the atoms. The line from O to A is still shown with O at the bottom and A at the top. A
radius labeled R is shown from the center of the middle atom to the surface of the middle atom. The
# of atoms
equation LD[111] = appears below the unit cell. The equation
direction vector length
1atom + 0.5atom + 0.5atom
= appears to the right of the previous equation. The equation
R+R+R+R
2atoms 1
LD[111] = = appears below the previous equation.
4R 2R

Animation captions:

1. A body-centered cubic unit cell has a coordinate system (x, y, z) positioned with the origin at
one unit cell corner.
2. A [111] direction vector points from the atom located at the origin (O) through the body center
atom to the atom located in the top right corner center (A).
3. The arrangement of hard-sphere atoms between point O and point A along the [111] direction
# of atoms
vector helps to find the linear density LD = direction vector length .
4. Because atoms centered at O and at A are each shared with one adjacent unit cell, only half of
each atom is used in calculating linear density.
5. The linear density along direction vector [111] is 2 atoms centered on the vector divided by 4R,
1
which simplifies to 2R .

In an analogous manner, planar density (PD) is taken as the number of atoms per unit area that are centered on a
particular crystallographic plane, or

number of atoms centered on a plane

PD = (3.11c)
©zyBooks 01/07/24 20:38 1857794
area of plane
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
The units for planar density are reciprocal area (e.g., nm−2, m−2).

For example, consider the section of a (110) plane within an FCC unit cell as represented in Figures 3.10.2a and
3.10.2b. Although six atoms have centers that lie on this plane (Figure 3.10.2b), only one-quarter of each of atoms
A, C, D, and F and one-half of atoms B and E, for a total equivalence of just 2 atoms, are on that plane. Furthermore,
the area of this rectangular section is equal to the product of its length and width. From Figure 3.10.2b, the length
(horizontal dimension) is equal to 4R, whereas the width (vertical dimension) is equal to 2R√2 because it
corresponds to the FCC unit cell edge length (Equation 3.4a). Thus, the area of this planar region is

( )
(4R) 2R√2 = 8R 2√2, and the planar density is determined as follows:

2 atoms 1
PD 110 = = (3.11d)
8R 2√2 4R 2√2

©zyBooks 01/07/24 20:38 1857794

PARTICIPATION
ACTIVITY
3.11.2: Determination of planar density of a (200) plane within an FCCSahajpreet
unit cell. Bansal
UCALGARYENGG204EgbertsFall2023

Animation content:

A face-centered cubic unit cell with edge length "a" appears on the screen with a coordinate system
(x, y, z) that has the origin at the back left bottom corner of the cube. A plane appears through the
atoms in the top, bottom, left, and right faces. Four circles appear on the right side of the animation
screen arranged similar to the top, bottom, left, and right atoms in the plane from the unit cell. A
square appears over the circles representing the plane. The radius R is shown on one of the large
circles. The edge length "a" is shown on the bottom and right sides of the square. The equation
a = 2R√2 appears below the square with the circles. The parts of the circles outside the square
# of atoms 0.5atom + 0.5atom + 0.5atom + 0.5atom
disappear. The equation PD(200) = = appears
area of plane a×a
2atoms 2 1
below the unit cell. The equation PD(200) = = = appears below the previous
2R√2 + 2R√2 8R 2 4R 2
1
equations. A red box appears around the equation to show it's the answer.
4R 2

Animation captions:

1. A face centered-cubic crystal structure has a coordinate system (x, y, z) positioned with the
origin at one unit cell corner.
a
2. The (200) plane is parallel to the y and z axes and intersects the x axis at the midpoint 2 .
3. The arrangement of hard-sphere atoms on the (200) plane helps to find the planar density. For a
face-centered cubic unit cell, the edge length a = 2R√2.
4. Because each of the 4 atoms intersected by the (200) plane is shared with adjacent unit cells,
# of atoms
only half of each atom is used in calculating planar density PD = area of plane .
2 atoms 1
5. The planar density of the (200) plane is , which simplifies to .
8R 2 4R 2 ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Linear and planar densities are important considerations relative to the process of slip—that is, the mechanism by
which metals plastically deform (Section 7.4). Slip occurs on the most densely packed crystallographic planes and,
in those planes, along directions having the greatest atomic packing.

PARTICIPATION
ACTIVITY
3.11.3: Linear and planar densities.
 1) Linear density is equal to the number of
atoms _____ a direction vector divided
by the length of the direction vector.
touching
centered on
parallel to
©zyBooks 01/07/24 20:38 1857794
2) Planar density is equal to the number of
Sahajpreet Bansal
atoms centered on a crystallographic UCALGARYENGG204EgbertsFall2023
plane divided by the _____ of the plane.
length
width
area

3) When considering slip in metals _____

must be considered.
only linear density
only planar density
both linear and planar densities

CHALLENGE 3.11.1: Computing the linear density of an FCC metal in the [100] direction
ACTIVITY
(adapted from Problem 3.58 in the 10th edition).

511506.3715588.qx3zqy7

3.12 Crystallographic points, directions and planes:

Close-packed crystal structures
You may remember from the discussion on metallic crystal structures (Section 3.4) that both face-centered cubic
and hexagonal close-packed crystal structures have atomic packing factors of 0.74, which is the most efficient
packing of equal-size spheres or atoms. In addition to unit cell representations, these two crystal structures may
be described in terms of close-packed planes of atoms (i.e., planes having a maximum atom or sphere-packing
density); a portion of one such plane is illustrated in Figure 3.12.1a. Both crystal structures may be generated by
the stacking of these close-packed planes on top of one another; the difference between the two structures lies in
©zyBooks 01/07/24 20:38 1857794
the stacking sequence. Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
VMSE: Close-packed planes: Generation of FCC and HCP crystal structures

The VMSE interactive objects below, which can be rotated in 3D by clicking and dragging, show close-packed
planes of atoms and how FCC and HCP crystal structures may be generated by stacking the close-packed planes.
 VMSE 3.12.1: Single plane noting A, B, and C atom stacking positions.

Start

VMSE 3.12.2: AB two-plane stacking sequence. ©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
Start UCALGARYENGG204EgbertsFall2023

VMSE 3.12.3: AC two-plane stacking sequence.

Start

VMSE 3.12.4: ABA three-plane stacking sequence including an HCP unit

cell.

Start

VMSE 3.12.5: ABC three-plane stacking sequence including an FCC unit

cell.

Start

Figure 3.12.1: (a) A portion of a close-packed plane of atoms; A, B, and C

positions are indicated. (b) The AB stacking sequence for close-packed
atomic planes.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
 ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

Let the centers of all the atoms in one close-packed plane be labeled A. Associated with this plane are two sets of
equivalent triangular depressions formed by three adjacent atoms, into which the next close-packed plane of
atoms may rest. Those having the triangle vertex pointing up are arbitrarily designated as B positions, whereas the
remaining depressions are those with the down vertices, which are marked C in Figure 3.12.1a.

A second close-packed plane may be positioned with the centers of its atoms over either B or C sites; at this point,
both are equivalent. Suppose that the B positions are arbitrarily chosen; the stacking sequence is termed AB, which
is illustrated in Figure 3.12.1b. The real distinction between FCC and HCP lies in where the third close-packed layer
is positioned. For HCP, the centers of this layer are aligned directly above the original A positions. This stacking
sequence, ABABAB …, is repeated over and over. Of course, the ACACAC … arrangement would be equivalent. These
close-packed planes for HCP are (0001)-type planes, and the correspondence between this and the unit cell
representation is shown in Figure 3.12.2.

Figure 3.12.2: Close-packed plane stacking sequence for the hexagonal

close-packed structure.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
For the face-centered crystal structure, the centers of the third plane are situated over the C sites of the first plane
(Figure 3.12.3a). This yields an ABCABCABC … stacking sequence; that is, the atomic alignment repeats every third
plane. It is more difficult to correlate the stacking of close-packed planes to the FCC unit cell. However, this
relationship is demonstrated in Figure 3.12.3b. These planes are of the (111) type; an FCC unit cell is outlined on
the upper left-hand front face of Figure 3.12.3b to provide perspective. The significance of these FCC and HCP
close-packed planes will become apparent in the chapter titled Dislocations and Strengthening Mechanisms.

©zyBooks 01/07/24 20:38 1857794

Figure 3.12.3: (a) Close-packed stacking sequence for the face-centered
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
cubic structure. (b) A corner has been removed to show the relation
between the stacking of close-packed planes of atoms and the FCC crystal
structure; the heavy triangle outlines a (111) plane.

PARTICIPATION
ACTIVITY
3.12.1: Close-packed crystal structures.

1) _____ and _____ unit cells have the same

atomic packing factor.
BCC and FCC
BCC and HCP
FCC and HCP

2) The difference between hexagonal

©zyBooks 01/07/24 20:38 1857794
close-packed and face-centered cubic Sahajpreet Bansal
crystal structures is the _____. UCALGARYENGG204EgbertsFall2023

atomic packing factor

stacking sequence
close-packing of atoms
 3) A face-centered cubic unit cell has an
_____ stacking sequence.
ABABAB
ACACAC
ABCABCABC

4) Close-packed planes for the hexagonal

©zyBooks 01/07/24 20:38 1857794
close-packed crystal structure belong to Sahajpreet Bansal
the _____ family of planes. UCALGARYENGG204EgbertsFall2023

{0001}
{0101}
{111}

The concepts detailed in the previous four sections also relate to crystalline ceramic and polymeric materials,
which are discussed in the chapters titled Structures and Properties of Ceramics and Polymer Structures. We may
specify crystallographic planes and directions in terms of directional and Miller indices; furthermore, on occasion it
is important to ascertain the atomic and ionic arrangements of particular crystallographic planes. Also, the crystal
structures of a number of ceramic materials may be generated by the stacking of close-packed planes of ions
(Section 12.2).

3.13 Crystalline and noncrystalline materials: Single

crystals
For a crystalline solid, when the periodic and repeated arrangement of atoms is perfect or extends throughout th
entirety of the specimen without interruption, the result is a single crystal. All unit cells interlock in the same way
and have the same orientation. Single crystals exist in nature, but they can also be produced artificially. They are
ordinarily difficult to grow because the environment must be carefully controlled.

If the extremities of a single crystal are permitted to grow without any external constraint, the crystal assumes a
regular geometric shape having flat faces, as with some of the gemstones; the shape is indicative of the crystal
structure. An iron pyrite single crystal is shown in Figure 3.13.1. Within the past few years, single crystals have
become extremely important in many modern technologies, in particular electronic microcircuits, which employ
single crystals of silicon and other semiconductors.

Figure 3.13.1: An iron pyrite single crystal that was found in Navajún, La
Rioja, Spain. ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
 ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

PARTICIPATION
ACTIVITY
3.13.1: Single crystals.

1) Single crystals can _____.

only be produced artificially

only exist in nature
either exist in nature or be
produced artificially

2) Single crystals that grow without any

external constraints have _____ faces.
flat
jagged
curved

3) Single crystals of _____ are used in

modern electronics.
silicon
copper
silver

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
Section glossary UCALGARYENGG204EgbertsFall2023

single crystal: A crystalline solid for which the periodic and repeated atomic pattern
extends throughout its entirety without interruption.
3.14 Crystalline and noncrystalline materials:
Polycrystalline materials
Most crystalline solids are composed of a collection of many small crystals or grains; such materials are termed
polycrystalline. Various stages in the solidification of a polycrystalline specimen are represented
©zyBooks 01/07/24 schematically
20:38 1857794 in
the animation below. Initially, small crystals or nuclei form at various positions. These have random
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
crystallographic orientations, as indicated by the square grids. The small grains grow by the successive addition
from the surrounding liquid of atoms to the structure of each. The extremities of adjacent grains impinge on one
another as the solidification process approaches completion. As indicated in the animation below, the
crystallographic orientation varies from grain to grain. Also, there exists some atomic mismatch within the region
where two grains meet; this area, called a grain boundary, is discussed in more detail in Section 4.6.

PARTICIPATION
ACTIVITY 3.14.1: Solidification of a polycrystalline material.

Animation content:

Small squares appear in groups on the animation screen, which represent small crystalline nuclei.
More small squares are added to each of the groups, which represents growth of crystalline nuclei.
More small squares are added to each of the groups until the groups start to intersect with each
other.
Dark lines appear in between the groups of squares and the squares fade.

Animation captions:

1. Small crystalline nuclei form by the addition of unit cells (square grids).
2. Crystalline nuclei grow as more unit cells are added as the material continues to solidify.
3. Growth stops when the adjacent nuclei obstruct further growth. Irregularly-shaped grains form.
4. Grain boundaries appear as dark lines when viewed with a microscope.

PARTICIPATION
ACTIVITY 3.14.2: Polycrystalline material terms.

If unable to drag and drop, refresh the page.

Grain Polycrystalline Grain boundary ©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

An individual crystal in a material

Material composed of more than one

crystal
 The interface between adjacent grains
having different orientations

Reset

Section glossary
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
grain: An individual crystal in a polycrystalline metal or ceramic.

polycrystalline: Crystalline materials composed of more than one crystal or grain.

grain boundary: The interface separating two adjoining grains having different
crystallographic orientations.

3.15 Crystalline and noncrystalline materials:

Anisotropy
The physical properties of single crystals of some substances depend on the crystallographic direction in which
measurements are taken. For example, the elastic modulus, the electrical conductivity, and the index of refraction
may have different values in the [100] and [111] directions. This directionality of properties is termed anisotropy,
and it is associated with the variance of atomic or ionic spacing with crystallographic direction. Substances in
which measured properties are independent of the direction of measurement are isotropic. The extent and
magnitude of anisotropic effects in crystalline materials are functions of the symmetry of the crystal structure; the
degree of anisotropy increases with decreasing structural symmetry—triclinic structures normally are highly
anisotropic. The modulus of elasticity values at [100], [110], and [111] orientations for several metals are presented
in Table 3.15.1.

Table 3.15.1: Modulus of elasticity values for several metals at various

crystallographic orientations.

Modulus of Elasticity (GPa)

©zyBooks 01/07/24 20:38 1857794
Metal [100] [110] [111] Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Aluminum 63.7 72.6 76.1

Copper 66.7 130.3 191.1

Iron 125.0 210.5 272.7

Tungsten 384.6 384.6 384.6

 Source: R. W. Hertzberg, Deformation and Fracture Mechanics of Engineering Materials, 3rd edition. Copyright © 1989 by John
Wiley & Sons, New York. Reprinted by permission of John Wiley & Sons, Inc.

PARTICIPATION
ACTIVITY
3.15.1: Anisotropy and isotropy of elastic modulus in BCC and FCC metals.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
Animation content: UCALGARYENGG204EgbertsFall2023

A body-centered cubic unit cell with edge length "a" appears on the screen with a coordinate system
(x, y, z) that has the origin at the back left bottom corner of the cube. Examples of a body-centered
cubic include iron (α) and tungsten. A face-centered cubic unit cell with edge length "a" appears on
the screen with a coordinate system (x, y, z) that has the origin at the back left bottom corner of the
cube. Examples of a face-centered cubic include aluminum and copper. A table appears labeled
"Modulus of elasticity (GPa)". With rows labeled aluminum, copper, iron, and tungsten. An arrow
appears showing the [100] direction in both cubes. A column labeled "[100]" appears in the table with
values 63.7, 66.7, 125.0, and 384.6 TPa. An arrow showing the [110] direction appears in both cubes.
Another column labeled "[110]" appears in the table with values 72.6, 130.3, 210.5, and 384.6 GPa. An
arrow showing the [111] direction appears on each cube. Another column labeled "[111]" appears in
the table with values 76.1, 191.1, 272.7, and 384.6 GPa.

Animation captions:

1. A BCC and an FCC unit cell each have a coordinate system (x, y, z) with the origin at one unit
cell corner with direction vectors [100], [110],and [111].
2. The material properties of anisotropic materials can be different based on direction. Ex:
Modulus of elasticity.
3. The values of modulus of elasticity of aluminum in the [100], [110], and [111] directions are 63.7,
72.6, and 76.1 GPa, respectively (anisotropic).
4. The values of modulus of elasticity of copper in the [100], [110], and [111] directions are 66.7,
130.3, and 191.1 GPa, respectively (anisotropic).
5. The values of modulus of elasticity of BCC iron in the [100], [110], and [111] directions are 125.0,
210.5, and 272.7 GPa, respectively (anisotropic).
6. The values of modulus of elasticity of tungsten in the [100], [110], and [111] directions are 384.6,
384.6, and 384.6 GPa, respectively (isotropic).

For many polycrystalline materials, the crystallographic orientations of the individual grains are totally random.
Under these circumstances, even though each grain may be anisotropic, a specimen composed
©zyBooks 01/07/24of20:38
the grain
1857794
aggregate behaves isotropically. Also, the magnitude of a measured property represents Sahajpreet Bansal of the
some average
UCALGARYENGG204EgbertsFall2023
directional values. Sometimes the grains in polycrystalline materials have a preferential crystallographic
orientation, in which case the material is said to have a “texture.”
The magnetic properties of some iron alloys used in transformer cores are anisotropic—that is, grains (or single
crystals) magnetize in a ⟨100⟩-type direction easier than any other crystallographic direction. Energy losses in
transformer cores are minimized by utilizing polycrystalline sheets of these alloys into which have been introduced
a magnetic texture: most of the grains in each sheet have a ⟨100⟩-type crystallographic direction that is aligned (or
almost aligned) in the same direction, which is oriented parallel to the direction of the applied magnetic field.
Magnetic textures for iron alloys are discussed in detail in the Material of Importance box following Section 20.9.

PARTICIPATION
ACTIVITY
3.15.2: Isotropic and anisotropic materials.

1) Anisotropy occurs _____.

only in single crystals ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
only in polycrystalline materials UCALGARYENGG204EgbertsFall2023
in both single crystals and
polycrystalline materials

2) Isotropic materials have the same

material property values in _____
directions.
two
three
all

3) _____ is an example of an isotropic

material.
Aluminum
Copper
Tungsten

Section glossary

anisotropic: Exhibiting different values of a property in different crystallographic

directions.

isotropic: Having identical values of a property in all crystallographic directions.

3.16 Crystalline and noncrystalline materials: X-ray

©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
diffraction: Determination of crystal structures
Historically, much of our understanding regarding the atomic and molecular arrangements in solids has resulted
from x-ray diffraction investigations; furthermore, x-rays are still very important in developing new materials. We
now give a brief overview of the diffraction phenomenon and how, using x-rays, atomic interplanar distances and
crystal structures are deduced.
The diffraction phenomenon

Diffraction occurs when a wave encounters a series of regularly spaced obstacles that (1) are capable of scattering
the wave, and (2) have spacings that are comparable in magnitude to the wavelength. Furthermore, diffraction is a
consequence of specific phase relationships established between two or more waves that have been scattered by
the obstacles.

Consider waves 1 and 2 in Figure 3.16.1a, which have the same wavelength (λ) and are in phase at point O-O′. Now
©zyBooks
let us suppose that both waves are scattered in such a way that they traverse different 01/07/24
paths. The20:38
phase 1857794
Sahajpreet Bansal
relationship between the scattered waves, which depends upon the difference UCALGARYENGG204EgbertsFall2023
in path length, is important. One
possibility results when this path length difference is an integral number of wavelengths. As noted in Figure
3.16.1a, these scattered waves (now labeled 1′ and 2′) are still in phase. They are said to mutually reinforce (or
constructively interfere with) one another; when amplitudes are added, the wave shown on the right side of the
figure results. This is a manifestation of diffraction, and we refer to a diffracted beam as one composed of a large
number of scattered waves that mutually reinforce one another.

Figure 3.16.1

(a) Demonstration of how two waves (labeled 1 and 2) that have the same wavelength λ and
remain in phase after a scattering event (waves 1′ and 2′) constructively interfere with one
©zyBooks 01/07/24 20:38 1857794
another. The amplitudes of the scattered waves add together in the resultant wave. (b) Sahajpreet Bansal
Demonstration of how two waves (labeled 3 and 4) that have the same wavelengthUCALGARYENGG204EgbertsFall2023
and
become out of phase after a scattering event (waves 3′ and 4′) destructively interfere with one
another. The amplitudes of the two scattered waves cancel one another.

Other phase relationships are possible between scattered waves that will not lead to this mutual reinforcement.
The other extreme is that demonstrated in Figure 3.16.1b, in which the path length difference after scattering is
some integral number of half-wavelengths. The scattered waves are out of phase—that is, corresponding
amplitudes cancel or annul one another, or destructively interfere (i.e., the resultant wave has zero amplitude), as
indicated on the right side of the figure. Of course, phase relationships intermediate between these two extremes
exist, resulting in only partial reinforcement.

PARTICIPATION
ACTIVITY 3.16.1: Diffraction.

©zyBooks 01/07/24 20:38 1857794

1) Diffraction occurs when a wave Sahajpreet Bansal
encounters a series of regularly spaced UCALGARYENGG204EgbertsFall2023
obstacles having spacings ______ in
magnitude relative to the wavelength.
smaller
comparable
greater

2) Two scattered waves that are in phase

with each other _____ interfere with one
another.
constructively
destructively
do not

3) Two scattered waves that are out of

phase with each other _____ interfere
with one another.
constructively
destructively
do not

X-ray diffraction and Bragg's law

X-rays are a form of electromagnetic radiation that have high energies and short wavelengths—wavelengths on the
order of the atomic spacings for solids. When a beam of x-rays impinges on a solid material, a portion of this beam
is scattered in all directions by the electrons associated with each atom or ion that lies within the beam's path. Let
us now examine the necessary conditions for diffraction of x-rays by a periodic arrangement of atoms.
Consider the two parallel planes of atoms A-A′ and B-B′ in Figure 3.16.2, which have the same h, k, and l Miller
©zyBooks 01/07/24 20:38 1857794
indices and are separated by the interplanar spacing dhkl. Now assume that a parallel, monochromatic, and
Sahajpreet Bansal
coherent (in-phase) beam of x-rays of wavelength λ is incident on these two planes at an angle θ. Two rays in this
UCALGARYENGG204EgbertsFall2023
beam, labeled 1 and 2, are scattered by atoms P and Q. Constructive interference of the scattered rays 1′ and 2′
¯ ¯
occurs also at an angle θ to the planes if the path length difference between 1-P-1′ and 2-Q-2′ (i.e., SQ + QT) is
equal to a whole number, n, of wavelengths—that is, the condition for diffraction is

¯ ¯
(3.16a)
nλ = SQ + QT
or
Bragg's law—relationship among x-ray wavelength, interplanar spacing, and angle of diffraction for
constructive interference

nλ = d hkl sin θ + d hkl sin θ

(3.16b)
= 2d hkl sin θ

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
′ ′
Figure 3.16.2: Diffraction of x-rays by planes of atoms (A − A and B − B ).

Equation 3.16b is known as Bragg's law; n is the order of reflection, which may be any integer (1, 2, 3, …) consistent
with sin θ not exceeding unity. Thus, we have a simple expression relating the x-ray wavelength and interatomic
spacing to the angle of the diffracted beam. If Bragg's law is not satisfied, then the interference will be
nonconstructive so as to yield a very low-intensity diffracted beam.

The magnitude of the distance between two adjacent and parallel planes of atoms (i.e., the interplanar spacing
dhkl) is a function of the Miller indices (h, k, and l) as well as the lattice parameter(s). For example, for crystal
structures that have cubic symmetry,

Interplanar spacing for a plane having indices h, k, and l

a
d hkl = (3.16c)
√h 2 + k 2 + l 2
in which a is the lattice parameter (unit cell edge length). Relationships similar to Equation 3.16c, but more
complex, exist for the other six crystal systems noted in Table 3.7.1.

Bragg's law, Equation 3.16b, is a necessary but not sufficient condition for diffraction by real crystals. It specifies
©zyBooks 01/07/24 20:38 1857794
when diffraction will occur for unit cells having atoms positioned only at cell corners. However, atoms situated at
Sahajpreet Bansal
other sites (e.g., face and interior unit cell positions as with FCC and BCC) act as extra scattering centers, which
UCALGARYENGG204EgbertsFall2023
can produce out-of-phase scattering at certain Bragg angles. The net result is the absence of some diffracted
beams that, according to Equation 3.16b, should be present. Specific sets of crystallographic planes that do not
give rise to diffracted beams depend on crystal structure. For the BCC crystal structure, h + k + l must be even if
diffraction is to occur, whereas for FCC, h, k, and l must all be either odd or even; diffracted beams for all sets of
crystallographic planes are present for the simple cubic crystal structure (Figure 3.4.3). These restrictions, called
reflection rules, are summarized in Table 3.16.1.12
 Table 3.16.1: X-ray diffraction reflection rules and reflection indices for
body-centered cubic, face-centered cubic, and simple cubic crystal
structures.

Crystal Reflection Indices for First Six

Structure Reflections Present Planes
©zyBooks 01/07/24 20:38 1857794
BCC (h + k + l) even Sahajpreet Bansal
110, 200, 211, 220, 310, 222
UCALGARYENGG204EgbertsFall2023

FCC h, k, and l either all odd or all 111, 200, 220, 311, 222, 400
even

Simple cubic All 100, 110, 111, 200, 210, 211

fitness_center EXERCISE 3.16.1: Concept Check help_outline

(a) For cubic crystals, as values of the planar indices h, k, and l increase, does the distance
between adjacent and parallel planes (i.e., the interplanar spacing) increase or decrease?
Why?

PARTICIPATION
ACTIVITY 3.16.2: Bragg's law.

Match the term in the Bragg's law equation with the corresponding definition.

If unable to drag and drop, refresh the page.

θ n λ d hkl

Order of reflection

X-ray wavelength

Interplanar distance
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
Angle of incidence UCALGARYENGG204EgbertsFall2023

Reset

Diffraction techniques
One common diffraction technique employs a powdered or polycrystalline specimen consisting of many fine and
randomly oriented particles that are exposed to monochromatic x-radiation. Each powder particle (or grain) is a
crystal, and having a large number of them with random orientations ensures that some particles are properly
oriented such that every possible set of crystallographic planes will be available for diffraction.

The diffractometer is an apparatus used to determine the angles at which diffraction occurs for powdered
specimens; its features are represented schematically in Figure 3.16.3. A specimen S in the form of a flat plate is
supported so that rotations about the axis labeled O are possible; this axis is perpendicular to the plane of the
page. The monochromatic x-ray beam is generated at point T, and the intensities ©zyBooks 01/07/24
of diffracted 20:38are
beams 1857794
detected
Sahajpreet Bansal
with a counter labeled C in the figure. The specimen, x-ray source, and counterUCALGARYENGG204EgbertsFall2023
are coplanar.

Figure 3.16.3

Schematic diagram of an x-ray diffractometer; T = x-ray source, S = specimen, C = detector,

and O = the axis around which the specimen and detector rotate.

The counter is mounted on a movable carriage that may also be rotated about the O axis; its angular position in
terms of 2θ is marked on a graduated scale.13 Carriage and specimen are mechanically coupled such that a
rotation of the specimen through θ is accompanied by a 2θ rotation of the counter; this ensures that the incident
and reflection angles are maintained equal to one another (Figure 3.16.3). Collimators are incorporated within the
beam path to produce a well-defined and focused beam. Utilization of a filter provides a near-monochromatic
beam.

As the counter moves at constant angular velocity, a recorder automatically plots the diffracted beam intensity
(monitored by the counter) as a function of 2θ; 2θ; is termed the diffraction angle, which is measured
experimentally. Figure 3.16.4 shows a diffraction pattern for a powdered specimen of lead. The high-intensity
peaks result when the Bragg diffraction condition is satisfied by some set of crystallographic planes.
©zyBooks 01/07/24 These
20:38 peaks
1857794
are plane-indexed in the figure. Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

Figure 3.16.4: Diffraction pattern for powdered lead.

 ©zyBooks 01/07/24 20:38 1857794
Sahajpreet
Other powder techniques have been devised in which diffracted beam intensity and position Bansal on a
are recorded
UCALGARYENGG204EgbertsFall2023
photographic film instead of being measured by a counter.

One of the primary uses of x-ray diffractometry is for the determination of crystal structure. The unit cell size and
geometry may be resolved from the angular positions of the diffraction peaks, whereas the arrangement of atoms
within the unit cell is associated with the relative intensities of these peaks.

X-rays, as well as electron and neutron beams, are also used in other types of material investigations. For example,
crystallographic orientations of single crystals are possible using x-ray diffraction (or Laue) photographs. The
chapter-opening photograph (a) was generated using an incident x-ray beam that was directed on a magnesium
crystal; each spot (with the exception of the darkest one near the center) resulted from an x-ray beam that was
diffracted by a specific set of crystallographic planes. Other uses of x-rays include qualitative and quantitative
chemical identifications and the determination of residual stresses and crystal size.

PARTICIPATION
ACTIVITY 3.16.3: Diffraction techniques.

1) Powder diffraction techniques require

specimens that have ____
crystallographic orientation(s).
the same
opposite
random

2) A(n) _____ is used to determine the

angles at which diffraction occurs for
powdered specimens.
diffractometer
x-ray emitter
counter

3) The unit cell size and geometry of a

©zyBooks 01/07/24 20:38 1857794
material can be found using the _____ of
Sahajpreet Bansal
diffraction peaks that result from x-ray UCALGARYENGG204EgbertsFall2023
diffractometry.
relative intensities
angular positions
total number
PARTICIPATION 3.16.4: Interplanar spacing and diffraction angle computations (Example
ACTIVITY problem 3.13 in the 10th edition).

Animation content:

©zyBooks 01/07/24 20:38 1857794

* A body-centered cubic iron unit cell appears on the left of the animation screen.
Sahajpreet Bansal
* The equation a = 0.2866nm appears below the unit cell. UCALGARYENGG204EgbertsFall2023
* The equation
a 0.2866nm
d hkl = appearstotherightofthecubefromthepreviousstep. ∗ Theequation\(d hkl = ap
√h 2 + k 2 + l 2
√ ( 2 )2 + ( 2 )2 + ( 0 )2
appears below the equation from the previous step. A red box appears around the equation to show
that its the answer.
nλ (1)(0.1790nm)
* The equation sinθ = 2d appearsbelowtheequationsfromthepreviousstep. Theequation\( =
hkl (2)(0.1013nm)
appears next to the previous equation with a copy of the value of d_hkl moving from the previous
step into its place in the equation. The equation
= 0.884)appearsnexttothepreviousequation. ∗ Theequation\(θ = sin − 1(0.884)appearsbelowthepreviousequat
appears next to the previous equation
* The equation 2θ = (2)(62.13 ∘ appears below the previous equation. The equation = 124.26 ∘
appears to the right of the previous equation. A red box surrounds the equation 124.26 ∘ showing that
it's the correct answer.

Animation captions:

1. The unit cell edge length (lattice parameter, a) for BCC iron is a = 0.2866 nm.
2. The interplanar spacing of the (220) set of planes can be determined using the equation
a
d hkl = , resulting in d hkl = 0.1013nm.
√ h2 + k2 + l2
nλ
3. The diffraction angle can be determined using the equation sinθ = 2d , resulting in a diffraction
hkl

angle of 2θ = 124.26 ∘ .

PARTICIPATION 3.16.5: Interplanar spacing and lattice parameter computations for lead
ACTIVITY
(Example problem 3.14 in the 10th edition).

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
Animation content: UCALGARYENGG204EgbertsFall2023

* A relative intensity versus diffraction angle graph shows impulses at 31.3, 36.6, 52.6, 62.5, 65.6, 77,
86, 89, and 100 degrees. Amplitude of impulse decreases with increase in diffraction angle. Impulses
are labeled (111), (200), (220), (311), (222), (400), (331), (420), and (422). The equation λ = 0.1542nm
appears on the left side of the animation screen below the graph
 nλ
* The equation d 111 = appears below the equation from the previous step. The equation
2sinθ
(1)(0.1542nm)
d 111 = appears below the previous equation. The equation d 111 = 0.2858nm appears
31.3 ∘
(2) [sin ( 2 )]
below the previous equation.
* The equation (a=d_{hkl}\sqrt(h^2+k^2+l^2)\) appears below the equations in the previous step. The
equation a = d 111√((1) 2 + (1) 2 + (1) 2) appears below the previous equation. The equation
©zyBooks 01/07/24 20:38 1857794
Sahajpreet
a = (0.2858nm)√(3)appearsbelowthepreviousequation. Theequation\(a = 0.4950nm appears below the Bansal
UCALGARYENGG204EgbertsFall2023
previous equation.
* A table appears row by row on the right side of the animation screen below the graph with columns
labeled "Peak index", "2θ", "d hkl(nm)", and "a(nm)". The first row has values of 111, 31.3, 0.2858, and
0.4950. The second row has values of 200, 36.6, 0.2455, and 0.4910. The third row has values of 220,
52.6, 0.1740, and 0.4921. The fourth row has values of 311, 62.5, 0.1486, and 0.4929. The fifth row
has values of 222, 65.6, 0.1425, and 0.4936.

Animation captions:

1. The diffraction pattern for lead using x-rays with a wavelength of λ = 0.1542 nm shows peaks at
the (111), (200), (220), (311), and (222) planes.
2. Substituting the diffraction angle for the (111) set of planes, 2θ = 31.3 ∘ , into the equation
nλ
d hkl = 2sinθ results in interplanar spacing, d = 0.2858 nm.
3. Using the equation, a = d hkl h 2 + k 2 + l 2 and the value of d 111, the lattice parameter is
√
determined to be a = 0.4950 nm.
4. The same process can be repeated for the other peaks.

CHALLENGE 3.16.1: Computing interplanar spacing for the (110) set of planes in a metal
ACTIVITY
(adapted from Problem 3.63 in the 10th edition).

511506.3715588.qx3zqy7

CHALLENGE 3.16.2: Calculating the interplanar spacing for the (110) and (221) sets of planes
ACTIVITY
in an FCC metal (Problem 3.64 in the 10th edition).

511506.3715588.qx3zqy7

CHALLENGE 3.16.3: Determining the expected diffraction angle for first-order©zyBooks

reflection01/07/24 20:38 1857794
ACTIVITY (adapted from Problem 3.65 in the 10th edition). Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

511506.3715588.qx3zqy7

Section glossary
 diffraction (x-ray): Constructive interference of x-ray beams scattered by atoms of a
crystal.

Bragg's law: A relationship (nλ = 2d hkl sin θ) that stipulates the condition for diffraction
by a set of crystallographic planes.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
(*12) Zero is considered to be an even integer.
(*13) Note that the symbol θ has been used in two different contexts for this discussion. Here, θ represents the
angular locations of both x-ray source and counter relative to the specimen surface. Previously, it denoted the
angle at which the Bragg criterion for diffraction is satisfied.

3.17 Crystalline and noncrystalline materials:

Noncrystalline solids
It has been mentioned that noncrystalline solids lack a systematic and regular arrangement of atoms over
relatively large atomic distances. Sometimes such materials are also called amorphous (meaning literally “without
form”), or supercooled liquids, inasmuch as their atomic structure resembles that of a liquid.

An amorphous condition may be illustrated by comparison of the crystalline and noncrystalline structures of the
ceramic compound silicon dioxide (SiO2), which may exist in both states. Figures 3.17.1a and 3.17.1b present two-
dimensional schematic diagrams for both structures of SiO2. Even though each silicon ion bonds to three oxygen
ions (and a fourth oxygen ion above the plane) for both states, beyond this, the structure is much more disordered
and irregular for the noncrystalline structure.

Figure 3.17.1: Two-dimensional schemes of the structure of (a) crystalline

silicon dioxide and (b) noncrystalline silicon dioxide.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

Whether a crystalline or an amorphous solid forms depends on the ease with which a random atomic structure in
the liquid can transform to an ordered state during solidification. Amorphous materials, therefore, are
characterized by atomic or molecular structures that are relatively complex and become ordered only with some
difficulty. Furthermore, rapidly cooling through the freezing temperature favors the formation of a noncrystalline
solid, because little time is allowed for the ordering process.

Metals normally form crystalline solids, but some ceramic materials are crystalline, whereas others—the inorganic
glasses—are amorphous. Polymers may be completely noncrystalline or semicrystalline consisting of varying
degrees of crystallinity. More about the structure and properties of amorphous ceramics and polymers is
contained in the chapters titled Structures and Properties of Ceramics and Polymer Structures.

©zyBooks 01/07/24 20:38 1857794

fitness_center EXERCISE 3.17.1: Concept Check help_outline
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

(a) Do noncrystalline materials display the phenomenon of allotropy (or polymorphism)?

Why or why not?

PARTICIPATION
ACTIVITY
3.17.1: Noncrystalline solids.

1) Solid materials that do not have a

regular arrangement of atoms over
large atomic distances are called _____.
crystalline
polycrystalline
noncrystalline

2) Amorphous solids are _____.

crystalline
polycrystalline
noncrystalline

3) ___ ceramic materials are crystalline.

All
Some
No

Section glossary

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
noncrystalline: The solid state in which there is no long-range atomic order. Sometimes
UCALGARYENGG204EgbertsFall2023
the terms amorphous, glassy, and vitreous are used synonymously.

amorphous: Having a noncrystalline structure.

 3.18 Summary

Fundamental concepts

Atoms in crystalline solids are positioned in orderly and repeated patterns that are in contrast to the random
and disordered atomic distribution found in noncrystalline or amorphous materials.
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
Unit cells UCALGARYENGG204EgbertsFall2023

Crystal structures are specified in terms of parallelepiped unit cells, which are characterized by geometry and
atom positions within.

Metallic crystal structures

Most common metals exist in at least one of three relatively simple crystal structures:
Face-centered cubic (FCC), which has a cubic unit cell (Figure 3.4.1).
Body-centered cubic (BCC), which also has a cubic unit cell (Figure 3.4.2).
Hexagonal close-packed, which has a unit cell of hexagonal symmetry, [Figure 3.4.4(a)].
Two features of a crystal structure are
Coordination number—the number of nearest-neighbor atoms, and
Atomic packing factor—the fraction of solid sphere volume in the unit cell.

Density computations

The theoretical density of a metal (ρ) is a function of the number of equivalent atoms per unit cell, the atomic
weight, unit cell volume, and Avogadro's number (Equation 3.5a).

Polymorphism and allotropy

Polymorphism is when a specific material can have more than one crystal structure. Allotropy is
polymorphism for elemental solids.

Crystal systems

The concept of a crystal system is used to classify crystal structures on the basis of unit cell geometry—that
is, unit cell edge lengths and interaxial angles. There are seven crystal systems: cubic, tetragonal, hexagonal,
orthorhombic, rhombohedral (trigonal), monoclinic, and triclinic.

Point coordinates
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
Crystallographic points, directions, and planes are specified in terms of indexing schemes. The basis for the
UCALGARYENGG204EgbertsFall2023
determination of each index is a coordinate axis system defined by the unit cell for the particular crystal
structure.

Crystallographic directions

The location of a point within a unit cell is specified using coordinates that are fractional multiples of the cell
edge lengths (Equations 3.8a-3.8c).
 Directional indices are computed in terms of differences between vector head and tail coordinates
(Equations 3.9a-3.9c).
Planar (or Miller) indices are determined from the reciprocals of axial intercepts (Equations 3.10a-3.10c).

Crystallographic planes

For hexagonal unit cells, a four-index scheme for both directions and planes is found to be more convenient.
Directions may be determined using Equations 3.9d-3.9g and 3.9h-3.9j. ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
Linear and planar densities UCALGARYENGG204EgbertsFall2023

Crystallographic directional and planar equivalencies are related to atomic linear and planar densities,
respectively.
For a given crystal structure, planes having identical atomic packing yet different Miller indices belong to the
same family.

Close-packed crystal structures

Both FCC and HCP crystal structures may be generated by the stacking of close-packed planes of atoms on
top of one another. With this scheme A, B, and C denote possible atom positions on a close-packed plane.
The stacking sequence for HCP is ABABAB….
The stacking sequence for FCC is ABCABCABC….

Single crystals

Single crystals are materials in which the atomic order extends uninterrupted over the entirety of the
specimen; under some circumstances, single crystals may have flat faces and regular geometric shapes.

Polycrystalline materials

The vast majority of crystalline solids, however, are polycrystalline, being composed of many small crystals
or grains having different crystallographic orientations.
A grain boundary is the boundary region separating two grains where there is some atomic mismatch.

Anisotropy

Anisotropy is the directionality dependence of properties. For isotropic materials, properties are independent
of the direction of measurement.

X-ray diffraction: determination of crystal structures

©zyBooks 01/07/24 20:38 1857794
X-ray diffractometry is used for crystal structure and interplanar spacing determinations. A beam of x-rays
Sahajpreet Bansal
directed on a crystalline material may experience diffraction (constructive interference) as a result of its
UCALGARYENGG204EgbertsFall2023
interaction with a series of parallel atomic planes.
Bragg's law specifies the condition for diffraction of x-rays—Equation 3.16b.

Noncrystalline solids

Noncrystalline solid materials lack a systematic and regular arrangement of atoms or ions over relatively
large distances (on an atomic scale). Sometimes the term amorphous is also used to describe these
 materials.

Equation summary

Equation
Number Equation Solving For

©zyBooks 01/07/24 20:38 1857794

3.4a a = 2R√2 Unit cell edge length, FCC Bansal
Sahajpreet
UCALGARYENGG204EgbertsFall2023

volume of atoms in a unit cell Vs

3.4c APF = = Atomic packing factor
total unit cell volume Vc

4R
3.4d a= Unit cell edge length, BCC
√3

nA
3.5a ρ= Theoretical density of a metal
V CN A

a
3.8a q= Point index referenced to x axis
Px

( )
x2 − x1
3.9a u=n Direction index referenced to x axis
a

1
3.9d u= (2U − V) Direction index conversion to hexagonal
3

( )
″ ′
a1 − a1 Hexagonal direction index referenced to a1
3.9h U=n ©zyBooks 01/07/24 20:38 1857794
a axis (three-axis scheme)
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

na
3.10a h= Planar (Miller) index referenced to x axis
A
Equation
Number Equation Solving For

number of atoms centered on direction vector

3.11a LD = Linear density
length of direction vector

©zyBooks 01/07/24 20:38 1857794

number of atoms centered on a plane Sahajpreet Bansal
3.11c PD = Planar density
UCALGARYENGG204EgbertsFall2023
area of plane

Bragg's law; wavelength-interplanar spacing-

3.16b nλ = 2d hkl sin θ
angle of diffracted beam

a
d hkl = Interplanar spacing for crystals having cubic
3.16c 2 2 2
√h +k +l symmetry

List of symbols

Symbol Meaning

a Unit cell edge length for cubic structures; unit cell x-axial length

′ Vector tail coordinate, hexagonal

a1

″ Vector head coordinate, hexagonal

a1

A Atomic weight

A Planar intercept on x axis

dhkl Interplanar spacing for crystallographic planes having indices h, k, and l

n Order of reflection for x-ray diffraction

n Number of atoms associated with a unit cell

n Normalization factor—reduction of directional/planar indices to integers

©zyBooks 01/07/24 20:38 1857794
NA Avogadro's number (6.022 × 1023 atoms/mol) Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Px Lattice position coordinate

R Atomic radius

VC Unit cell volume

x1 Vector tail coordinate

 Symbol Meaning

x2 Vector head coordinate

λ X-ray wavelength

ρ Density; theoretical density

©zyBooks 01/07/24 20:38 1857794

3.19 References
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

Buerger, M. J., Elementary Crystallography, John Wiley & Sons, New York, NY, 1956.

Cullity, B. D., and S. R. Stock, Elements of X-Ray Diffraction, 3rd edition, Pearson Education, Upper Saddle River, NJ,
2001.

DeGraef, M., and M. E. McHenry, Structure of Materials: An Introduction to Crystallography, Diffraction, and
Symmetry, 2nd edition, Cambridge University Press, New York, NY, 2014.

Hammond, C., The Basics of Crystallography and Diffraction, 4th edition, Oxford University Press, New York, NY,
2014.

Julian, M. M., Foundations of Crystallography with Computer Applications, 2nd edition, CRC Press, Boca Raton FL,
2014.

Massa, W., Crystal Structure Determination, Springer, New York, NY, 2010.
Sands, D. E., Introduction to Crystallography, Dover, Mineola, NY, 1975.

3.20 Questions and problems

Fundamental concepts

fitness_center EXERCISE 3.20.1 help_outline

(a) What is the difference between atomic structure and crystal
structure?

Unit cells
©zyBooks 01/07/24 20:38 1857794
Metallic crystal structures Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

fitness_center EXERCISE 3.20.2 help_outline

(a) If the atomic radius of aluminum is 0.143 nm, calculate the volume of its unit cell in cubic
meters.
Solution keyboard_arrow_down
 fitness_center EXERCISE 3.20.3 help_outline
(a) Show for the body-centered cubic crystal structure that the unit cell edge length a and
the atomic radius R are related through a = 4R / √3.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
fitness_center EXERCISE 3.20.4 help_outline
(a) For the HCP crystal structure, show that the ideal c/a ratio is
1.633.

fitness_center EXERCISE 3.20.5 help_outline

(a) Show that the atomic packing factor for BCC is
0.68.

fitness_center EXERCISE 3.20.6 help_outline

(a) Show that the atomic packing factor for HCP is
0.74.
Solution keyboard_arrow_down

Density computations

fitness_center EXERCISE 3.20.7 help_outline

(a) Iron has a BCC crystal structure, an atomic radius of 0.124 nm, and an atomic weight of
55.85 g/mol. Compute and compare its theoretical density with the experimental value
found in Section 28.1.

©zyBooks 01/07/24 20:38 1857794

fitness_center EXERCISE 3.20.8
Sahajpreet Bansalhelp_outline
UCALGARYENGG204EgbertsFall2023
(a) Niobium has a BCC crystal structure, an atomic radius of 0.143 nm and an atomic weight
of 92.91 g/mol. Calculate the theoretical density for Nb.

fitness_center EXERCISE 3.20.9 help_outline

 (a) Calculate the radius of an iridium atom, given that Ir has an FCC crystal structure, a
density of 22.4 g/cm3, and an atomic weight of 192.2 g/mol.
Solution keyboard_arrow_down

fitness_center EXERCISE 3.20.10 help_outline

©zyBooks 01/07/24 20:38 1857794
(a) Calculate the radius of a vanadium atom, given that V has a BCC crystal structure,
SahajpreetaBansal
3
density of 5.96 g/cm , and an atomic weight of 50.9 g/mol. UCALGARYENGG204EgbertsFall2023

fitness_center EXERCISE 3.20.11 help_outline

(a) A hypothetical metal has the simple cubic crystal structure shown in Figure 3.4.3. If its
atomic weight is 70.4 g/mol and the atomic radius is 0.126 nm, compute its density.

fitness_center EXERCISE 3.20.12

help_outline
Zirconium has an HCP crystal structure and a density of 6.51
g/cm3.

(a) What is the volume of its unit cell in cubic meters?

Solution keyboard_arrow_down
(b) If the c/a ratio is 1.593, compute the values of c and a.

Solution keyboard_arrow_down

fitness_center EXERCISE 3.20.13 help_outline

(a) Using atomic weight, crystal structure, and atomic radius data tabulated in Section 28.1,
compute the theoretical densities of lead, (Pb), chromium (Cr), copper (Cu), and cobalt
(Co), and then compare these values with the measured densities listed in this same
table. The c/a ratio for cobalt is 1.623.

©zyBooks 01/07/24 20:38 1857794

fitness_center EXERCISE 3.20.14 Sahajpreet Bansal help_outline
UCALGARYENGG204EgbertsFall2023

(a) Rhodium has an atomic radius of 0.1345 nm and a density of 12.41 g/cm3. Determine
whether it has an FCC or BCC crystal structure.

fitness_center EXERCISE 3.20.15 help_outline

 (a) The atomic weight, density, and atomic radius for three hypothetical alloys are listed in
the following table. For each, determine whether its crystal structure is FCC, BCC, or
simple cubic and then justify your determination.
Alloy Atomic Weight (g/mol) Density (g/cm3) Atomic Radius (nm)

A 77.4 8.22 0.125

B 107.6 13.42 0.133

©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
C 127.3 9.23 0.142 UCALGARYENGG204EgbertsFall2023

fitness_center EXERCISE 3.20.16 help_outline

(a) The unit cell for tin (Sn) has tetragonal symmetry, with a and b lattice parameters of
0.583 and 0.318 nm, respectively. If its density, atomic weight, and atomic radius are 7.30
g/cm3, 118.69 g/mol, and 0.151 nm, respectively, compute the atomic packing factor.

fitness_center EXERCISE 3.20.17

help_outline
Iodine has an orthorhombic unit cell for which the a, b, and c lattice parameters are 0.479,
0.725, and 0.978 nm, respectively.
(a) If the atomic packing factor and atomic radius are 0.547 and 0.177 nm, respectively,
determine the number of atoms in each unit cell.
Solution keyboard_arrow_down
(b) The atomic weight of iodine is 126.91 g/mol; compute its theoretical density.
Solution keyboard_arrow_down

fitness_center EXERCISE 3.20.18 help_outline

(a) Titanium has an HCP unit cell for which the ratio of the lattice parameters c/a is 1.58. If
the radius of the Ti atom is 0.1445 nm, (a) determine the unit cell volume, and (b)
calculate the density of Ti and compare it with the literature value.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
fitness_center EXERCISE 3.20.19 help_outline
UCALGARYENGG204EgbertsFall2023

(a) Zinc has an HCP crystal structure, a c/a ratio of 1.856, and a density of 7.13 g/cm3.
Compute the atomic radius for Zn.
 fitness_center EXERCISE 3.20.20 help_outline
(a) Rhenium has an HCP crystal structure, an atomic radius of 0.137 nm, and a c/a ratio of
1.615. Compute the volume of the unit cell for Re.
Solution keyboard_arrow_down
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
Polymorphism and allotropy UCALGARYENGG204EgbertsFall2023

fitness_center EXERCISE 3.20.21 help_outline

(a) Iron undergoes an allotropic transformation at 912°C: upon heating from a BCC (α phase)
to an FCC (γ phase). Accompanying this transformation is a change in the atomic radius
of Fe—from rBCC = 0.12584 nm to rFCC = 0.12894 nm—and, in addition, a change in
density (and volume). Compute the percent volume change associated with this reaction.
Does the volume increase or decrease?

Crystal systems

fitness_center EXERCISE 3.20.22 help_outline

The accompanying figure shows a unit cell for a hypothetical metal.
(a) To which crystal system does this unit cell belong?

(b) What would this crystal structure be called?

(c) Calculate the density of the material, given that its atomic weight is 141
g/mol.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

fitness_center EXERCISE 3.20.23 help_outline

(a) Sketch a unit cell for the face-centered orthorhombic crystal
structure.
Point coordinates

fitness_center EXERCISE 3.20.24 help_outline

(a) List the point indices for all atoms that are associated with the BCC unit cell (Figure
3.4.2).
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
fitness_center EXERCISE 3.20.25 help_outline
(a) List the point indices of the titanium, barium, and oxygen ions for a unit cell of the
perovskite crystal structure (Figure 12.2.6).
Solution keyboard_arrow_down

fitness_center EXERCISE 3.20.26 help_outline

(a) List the point indices of all atoms that are associated with the diamond cubic unit cell
(Figure 12.4.1).

fitness_center EXERCISE 3.20.27 help_outline

(a) 1 1 113
Sketch a tetragonal unit cell, and within that cell indicate locations of the 212 and 424 point
indices.

fitness_center EXERCISE 3.20.28 help_outline

(a) 1 111
Sketch an orthorhombic unit cell, and within that cell indicate locations of the 120 and 434
point indices.

fitness_center EXERCISE 3.20.29 help_outline

©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
(a) Using the Molecule Definition Utility generate (and print out) a three-dimensional unit cell
UCALGARYENGG204EgbertsFall2023
for the intermetallic compound AuCu3 given the following: (1) the unit cell is cubic with
an edge length of 0.374 nm, (2) gold atoms are situated at all cube corners, and (3)
copper atoms are positioned at the centers of all unit cell faces.

Crystallographic directions
fitness_center EXERCISE 3.20.30 help_outline
(a)
[ ]
Draw an orthorhombic unit cell, and within that cell a 121ˉ
direction.

fitness_center EXERCISE 3.20.31 help_outline

©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
(a)
[ ]ˉ
Sketch a monoclinic unit cell, and within that cell a 011
direction.

fitness_center EXERCISE 3.20.32 help_outline

(a) What are the indices for the directions indicated by the two vectors in the following
sketch?

Note: Both of these directions are displayed at the links below. Each image may be
rotated (by click-and-drag), which allows you to obtain a better 3D perspective of the
direction's orientation.
Direction 1
Direction 2
Solution keyboard_arrow_down

fitness_center EXERCISE 3.20.33 help_outline

Within a cubic unit cell, sketch the following
©zyBooks 01/07/24 20:38 1857794
directions: Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
(a)
[1ˉ 1 0 ]
(b)
[1ˉ 2ˉ 1 ]
(c)
[0 1ˉ 2 ]
 (d)
[1 3ˉ 3 ]
(e)
[1ˉ 1ˉ 1 ]
(f)
[1ˉ 2 2 ]
(g)
[1 2ˉ 3ˉ ] ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
(h)
[1ˉ 0 3 ]

fitness_center EXERCISE 3.20.34

help_outline
(a) Determine the indices for the directions shown in the following cubic unit cell:

Note: All four of these directions are linked below. Each image may be rotated (by click-
and-drag), which allows you to obtain a better 3D perspective of the direction's
orientation.
Direction A
Direction B
Direction C
Direction D
Solution keyboard_arrow_down

fitness_center EXERCISE 3.20.35

help_outline
(a) Determine the indices for the directions shown in the following cubic unit cell:
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
 Note: All four of these directions are displayed below. Each image may be rotated (by
click-and-drag), which allows you to obtain a better 3D perspective of the direction's
orientation.
Direction A
Direction B
Direction C
Direction D
Solution keyboard_arrow_down
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

fitness_center EXERCISE 3.20.36 help_outline

(a) 2 1
What are the direction indices for a vector that passes from point 311 to point 012 in a
cubic unit cell?

(b) Repeat part (a) for a monoclinic unit cell.

fitness_center EXERCISE 3.20.37

help_outline
(a) 1 1 1
What are the direction indices for a vector that passes from point 103 to point 212 in a
tetragonal unit cell?

(b) Repeat part (a) for a rhombohedral unit cell.

fitness_center EXERCISE 3.20.38 help_outline

For tetragonal crystals, cite the indices of directions that are equivalent to each of the
following directions:

(a) [001]

(b) [110]
Solution keyboard_arrow_down
(c) [010]
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
fitness_center EXERCISE 3.20.39 help_outline
(a) Convert the [100] and [111] directions into the four-index Miller-Bravais scheme for
hexagonal unit cells.
fitness_center EXERCISE 3.20.40 help_outline
(a) Determine indices for the directions shown in the following hexagonal unit cells:

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

(a)

(b)

(c)

(d)
Note: All four of these directions are displayed below. Each image may be rotated (by
click-and-drag), which allows you to obtain a better 3D perspective of the direction's
orientation.
Direction A (for a)
Direction B (for b)
Direction C (for c)
Direction D (for d)
Solution keyboard_arrow_down ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

fitness_center EXERCISE 3.20.41 help_outline

(a) Using Equations 3.9d, 3.9e, 3.9f, and 3.9g, derive expressions for each of the three U, V,
and W indices in terms of the four u, v, t, and w indices.
Crystallographic planes

fitness_center EXERCISE 3.20.42 help_outline

(a) Draw an orthorhombic unit cell, and within that cell a (210)
plane.
©zyBooks 01/07/24 20:38 1857794
(b) Draw a monoclinic unit cell, and within that cell a (002) plane. Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

fitness_center EXERCISE 3.20.43 help_outline

(a) What are the indices for the two planes drawn in the following sketch?

Note: Both of these planes are displayed below. Each image may be rotated (by click-and-
drag), which allows you to obtain a better 3D perspective of the plane's orientation.
Plane 1
Plane 2

fitness_center EXERCISE 3.20.44

help_outline
Sketch within a cubic unit cell the following
planes:

(a)
(0 1ˉ 1ˉ )
(b)
(1 1 2ˉ )
(c)
(1 0 2ˉ )
©zyBooks 01/07/24 20:38 1857794
(d)
( 1 3ˉ 1 ) Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

(e)
(1ˉ 1 1ˉ )
(f)
(1 2ˉ 2ˉ )
(g)
(1ˉ 2 3ˉ )
 (h)
(0 1ˉ 3ˉ )

fitness_center EXERCISE 3.20.45 help_outline

(a) Determine the Miller indices for the planes shown in the following unit cell:
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

Note: Both of these planes are displayed below. Each image may be rotated (by click-and-
drag), which allows you to obtain a better 3D perspective of the plane's orientation.
Plane A
Plane B
Solution keyboard_arrow_down

fitness_center EXERCISE 3.20.46

help_outline
(a) Determine the Miller indices for the planes shown in the following unit cell:

Note: Both of these planes are displayed below. Each image may be rotated (by click-and-
drag), which allows you to obtain a better 3D perspective of the plane's orientation.
Plane A ©zyBooks 01/07/24 20:38 1857794
Plane B Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Solution keyboard_arrow_down

fitness_center EXERCISE 3.20.47

help_outline
(a) Determine the Miller indices for the planes shown in the following unit cell:
 ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
Note: Both of these planes are displayed below. Each image may be rotated (by click-and-
drag), which allows you to obtain a better 3D perspective of the plane's orientation.
Plane A
Plane B
Solution keyboard_arrow_down

fitness_center EXERCISE 3.20.48

help_outline
Cite the indices of the direction that results from the intersection of each of the following
pairs of planes within a cubic crystal:

(a) the (100) and (010) planes

Solution keyboard_arrow_down
(b)
the (111) and 111ˉ planes ( )
Solution keyboard_arrow_down
(c)
( )
the 101ˉ and (001) planes.

Solution keyboard_arrow_down

fitness_center EXERCISE 3.20.49 help_outline

(a) Sketch the atomic packing of (a) the (100) plane for the BCC crystal structure, and (b) the
(201) plane for the FCC crystal structure (similar to Figures 3.10.2b and 3.10.3b).

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
fitness_center EXERCISE 3.20.50 help_outline
UCALGARYENGG204EgbertsFall2023

Consider the reduced-sphere unit cell shown in a previous problem and repeated below,
having an origin of the coordinate system positioned at the atom labeled O. For the following
sets of planes, determine which are equivalent:
 ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
(a)
(001ˉ ), (010), and (100
ˉ
)
Solution keyboard_arrow_down
(b)
(110ˉ ), (101ˉ ), (011ˉ ), and (1ˉ 10ˉ )
(c)
(1ˉ 1ˉ 1ˉ ), (11ˉ 1ˉ ), (1ˉ 11ˉ ), and (111ˉ )

fitness_center EXERCISE 3.20.51 help_outline

The accompanying figure shows the atomic packing schemes for several different
crystallographic directions for some hypothetical metal. For each direction the circles
represent only those atoms contained within a unit cell; the circles are reduced from their
actual size.

(a) To what crystal system does the unit cell belong?

(b) What would this crystal structure be called?

©zyBooks 01/07/24 20:38 1857794

fitness_center EXERCISE 3.20.52 help_outline
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

The accompanying figure shows three different crystallographic planes for a unit cell of a
hypothetical metal. The circles represent atoms:
 (a) To what crystal system does the unit cell belong?
©zyBooks 01/07/24 20:38 1857794
(b) What would this crystal structure be called? Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
(c) If the density of this metal is 8.95 g/cm3, determine its atomic weight.

fitness_center EXERCISE 3.20.53 help_outline

(a) Convert the (010) and (101) planes into the four-index Miller-Bravais scheme for
hexagonal unit cells.

fitness_center EXERCISE 3.20.54 help_outline

(a) Determine the indices for the planes shown in the following hexagonal unit cells:

(a)

(b)

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
(c)
 (d)
Note: All four of these planes are displayed below. Each image may be rotated (by click-
and-drag), which allows you to obtain a better 3D perspective of the plane's orientation.
Plane A (for a)
Plane B (for b)
Plane C (for c)
Plane D (for d)
Solution keyboard_arrow_down ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

fitness_center EXERCISE 3.20.55 help_outline

(a) ˉ
(
Sketch the 1101 ) ( )
ˉ planes in a hexagonal unit
and 1120
cell.

Linear and planar densities

fitness_center EXERCISE 3.20.56 help_outline

(a) Derive linear density expressions for FCC [100] and [111] directions in terms of the
atomic radius R.
Solution keyboard_arrow_down
(b) Compute and compare linear density values for these same two directions for silver.

fitness_center EXERCISE 3.20.57 help_outline

(a) Derive linear density expressions for BCC [110] and [111] directions in terms of the
atomic radius R.

(b) Compute and compare linear density values for these same two directions for tungsten.
Solution keyboard_arrow_down

©zyBooks 01/07/24 20:38 1857794

fitness_center EXERCISE 3.20.58 help_outline
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
(a) Derive planar density expressions for FCC (100) and (111) planes in terms of the atomic
radius R.
Solution keyboard_arrow_down
(b) Compute and compare planar density values for these same two planes for nickel.
 fitness_center EXERCISE 3.20.59 help_outline
(a) Derive planar density expressions for BCC (100) and (110) planes in terms of the atomic
radius R.
Solution keyboard_arrow_down
(b) Compute and compare planar density values for these same two ©zyBooks
planes for01/07/24 20:38 1857794
vanadium.
Sahajpreet Bansal
Solution keyboard_arrow_down UCALGARYENGG204EgbertsFall2023

fitness_center EXERCISE 3.20.60

help_outline
(a) Derive the planar density expression for the HCP (0001) plane in terms of the atomic
radius R.

(b) Compute the planar density value for this same plane for magnesium.

Polycrystalline materials

fitness_center EXERCISE 3.20.61 help_outline

(a) Explain why the properties of polycrystalline materials are most often
isotropic.

X-ray diffraction: determination of crystal structures

fitness_center EXERCISE 3.20.62 help_outline

The interplanar spacing dhkl for planes in a unit cell having orthorhombic geometry is
given by

1 h2 k2 l2
= + 2+ 2
d 2hkl a2 b c

where a, b, and c are the lattice parameters. ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
(a) To what equation does this expression reduce for crystals havingUCALGARYENGG204EgbertsFall2023
cubic symmetry?

(b) For crystals having tetragonal symmetry?

fitness_center EXERCISE 3.20.63

help_outline
 (a) Using the data for molybdenum in Table 3.4.1, compute the interplanar spacing for the
(111) set of planes.

fitness_center EXERCISE 3.20.64 help_outline

(a) Using the data for aluminum in Table 3.4.1, compute the interplanar spacings for the
(110) and (221) sets of planes.
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
Solution keyboard_arrow_down UCALGARYENGG204EgbertsFall2023

fitness_center EXERCISE 3.20.65

help_outline
(a) Determine the expected diffraction angle for the first-order reflection from the (113) set
of planes for FCC platinum when monochromatic radiation of wavelength 0.1542 nm is
used.
Solution keyboard_arrow_down

fitness_center EXERCISE 3.20.66 help_outline

(a) The metal iridium has an FCC crystal structure. If the angle of diffraction for the (220) set
of planes occurs at 69.22° (first-order reflection) when monochromatic x-radiation having
a wavelength of 0.1542 nm is used, compute (a) the interplanar spacing for this set of
planes, and (b) the atomic radius for an iridium atom.

fitness_center EXERCISE 3.20.67 help_outline

(a) The metal rubidium has a BCC crystal structure. If the angle of diffraction for the (321)
set of planes occurs at 27.00° (first-order reflection) when monochromatic x-radiation
having a wavelength of 0.0711 nm is used, compute (a) the interplanar spacing for this
set of planes, and (b) the atomic radius for the rubidium atom.
Solution keyboard_arrow_down

fitness_center EXERCISE 3.20.68 help_outline

©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
(a) For which set of crystallographic planes will a first-order diffraction peak occur at a
diffraction angle of 46.21° for BCC iron when monochromatic radiation having a
wavelength of 0.0711 nm is used?
fitness_center EXERCISE 3.20.69 help_outline
The figure below shows the first four peaks of the x-ray diffraction pattern for copper, which
has an FCC crystal structure; monochromatic x-radiation having a wavelength of 0.1542 nm
was used.

©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

(a) Index (i.e., give h, k, and l indices) for each of these peaks.
Solution keyboard_arrow_down
(b) Determine the interplanar spacing for each of the peaks.
Solution keyboard_arrow_down
(c) For each peak, determine the atomic radius for Cu and compare these with the value
presented in Table 3.4.1.
Solution keyboard_arrow_down

fitness_center EXERCISE 3.20.70 help_outline

Below are listed diffraction angles for the first four peaks (first-order) of the x-ray diffraction
pattern for chromium, which has a BCC crystal structure; monochromatic x-radiation having a
wavelength of 0.0711 nm was used.

Plane Indices Diffraction Angle (2θ)

(110) 20.1°

(200) 28.5°

(211) 35.1°
©zyBooks 01/07/24 20:38 1857794
(220) 40.8° Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
(a) Determine the interplanar spacing for each of the peaks.

(b) For each peak, determine the atomic radius for Cr, and compare these with the value
presented in Table 3.4.1.
 fitness_center EXERCISE 3.20.71 help_outline
Below are listed diffraction angles for the first three peaks (first-order) of the x-ray diffraction
pattern for some metal. Monochromatic x-radiation having a wavelength of 0.1254 nm was
used.

(a) Determine whether this metal's crystal structure is FCC, BCC, or neither FCC or BCC and
explain the reason for your choice. ©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
(b) If the crystal structure is either BCC or FCC, identify which of the metals in Table 3.4.1
gives this diffraction pattern. Justify your decision.
Peak Number Diffraction Angle (2θ)

1 31.2°

2 44.6°

3 55.4°

Noncrystalline solids

fitness_center EXERCISE 3.20.72 help_outline

(a) Would you expect a material in which the atomic bonding is predominantly ionic in nature
to be more or less likely to form a noncrystalline solid upon solidification than a covalent
material? Why? (See Section 2.6.)

Spreadsheet problem

fitness_center EXERCISE 3.20.73 help_outline

For an x-ray diffraction pattern (having all peaks plane-indexed) of a metal that has a unit cell
of cubic symmetry, generate a spreadsheet that allows the user to input the x-ray wavelength,
and then determine, for each plane, the following:

(a) dhkl

(b) The lattice parameter, a ©zyBooks 01/07/24 20:38 1857794

Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

Fundamentals of engineering questions and problems

fitness_center EXERCISE 3.20.74 help_outline

 (a) A hypothetical metal has the BCC crystal structure, a density of 7.24 g/cm3, and an
atomic weight of 48.9 g/mol. The atomic radius of this metal is
1. 0.122 nm
2. 1.22 nm
3. 0.0997 nm
4. 0.154 nm
Solution keyboard_arrow_down
©zyBooks 01/07/24 20:38 1857794
Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023
fitness_center EXERCISE 3.20.75 help_outline
(a) In the following unit cell, which vector represents the [121]
direction?

fitness_center EXERCISE 3.20.76 help_outline

(a) What are the Miller indices for the plane shown in the following cubic unit
cell?

1. (201)

2. 1∞2
( )
1

©zyBooks 01/07/24 20:38 1857794

3. 102
( )
1 Sahajpreet Bansal
UCALGARYENGG204EgbertsFall2023

4. (102)
Solution keyboard_arrow_down