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Materials Stability and Crystal Structure

This document provides an overview of key concepts in materials science including stability, internal energy, entropy, the Maxwell-Boltzmann distribution, configurational entropy, Stirling's approximation, free energy, Gibbs free energy, kinetics, crystal geometry, and structure determination. It defines crystals as having long-range periodicity and lattices as the underlying periodic arrangement of points. A crystal consists of a lattice with a motif of one or more atoms associated with each lattice point.

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Mallika Singla
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67 views27 pages

Materials Stability and Crystal Structure

This document provides an overview of key concepts in materials science including stability, internal energy, entropy, the Maxwell-Boltzmann distribution, configurational entropy, Stirling's approximation, free energy, Gibbs free energy, kinetics, crystal geometry, and structure determination. It defines crystals as having long-range periodicity and lattices as the underlying periodic arrangement of points. A crystal consists of a lattice with a motif of one or more atoms associated with each lattice point.

Uploaded by

Mallika Singla
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd

Recap

General characteristics of the Materials


Concept of stability and metastability

Internal energy
Enthalpy
Relationship between H and U
Thermal entropy
Maxwell Boltzmann Distribution

Maxwell-Boltzmann Distribution

E
n
exp
N
kT
*

Fraction of atoms having an energy E*


at temperature T

Configurational Entropy

Boltzmanns
Epitaph

S k lnW
W is the number of
configurations having the

same energy

N!
W Cn
n!( N n)!
N

N=16, n=8, W=12,870


Two ordered arrangements possible, rest
all random

If n>>>1

Stirlings Approximation

ln n! n ln n n

Free energy

Gibbs Free Energy

G H TS
Helmholtz Free Energy

F U TS
In solids since H U, G and F are used
interchangeably

Gibbs Free Energy

G H TS
Condition for equilibrium

minimization of G
Local minimum metastable equilibrium
Global minimum stable equilibrium

G = GfinalGinitial
G = 0

reversible change

G < 0

irreversible or
spontaneous change

G > 0

impossible

Kinetics

Kinetics

Arrhenius plot
Q
rate A exp

RT

ln (rate)

Q
slope
R

1
T

Crystal Geometry
and
Structure Determination

Crystals: long range periodicity, Anisotropic


Amorphous: Homogeneous, isotropic
Courtesy: H Bhadhesia

Crystal ?
A 3D translationally
periodic arrangement
of atoms in space is
called a crystal.
2D crystal

Translational Periodicity
Crystal
One can select a small volume of
the crystal which by periodic
repetition generates the entire
crystal (without overlaps or gaps)
Unit
Cells

Space filling

Building blocks of
crystal

Few points about Unit cell


Unit cell is the imaginary, it doesn't really
exist: We use them to understand the
crystallography

It should be space filling, no gaps, no overlaps


We tend to choose unit cells with angles close
to 90 and shortest unit cell edge length

2D crystal

Unit cell of 2D crystal can be defined by two translation


vectors and angle between them

UNIT CELL:

The most common


shape of a unit cell is
a parallelopiped.

The description of a unit cell


requires:
1. Its Size and shape
(lattice parameters)

2. Its atomic
content
(fractional
coordinates)

Size and shape of the unit cell:


1. A corner as origin

2. Three edge vectors {a, b, c}


from the origin define
a CRSYTALLOGRAPHIC
a
COORDINATE

SYSTEM

3. The three
lengths a, b, c and
the three
interaxial angles
, , are called the
LATTICE PARAMETERS

Lattice?
A 3D translationally
periodic arrangement
of points in space is
called a lattice.

Space Lattice
An array of points in space such that every point has identical
surroundings
lattices are infinite (infinite array)
Lattices have translational periodicity
or
Translationally periodic arrangement of points in space is called a lattice

We can have 1D, 2D or 3D arrays (lattices)

Lattice

Each lattice point in a lattice has identical neighbourhood


of other lattice points.
Similarly one can create 3D lattice as well

Crystal

Lattice

A 3D
translationally
periodic
arrangement
of atoms

A 3D
translationally
periodic
arrangement of
points

What is the relation between


the two?
Crystal = Lattice + Motif
Motif or basis: an atom or
a group of atoms associated
with each lattice point

Crystal=lattice+basis
Lattice:

the underlying periodicity of


the crystal,

Basis:

atom or group of atoms


associated with each lattice points

Lattice:

how to repeat

Motif:

what to repeat

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