Introduction to

CRYSTAL PHYSICS
By
M. SILAMBARASAN
Centre for Photonics and Nanotechnology
Department of Physics
Sona College of Technology
Salem-636 005, Tamil Nadu, India
http://www.sonapan.com/
E-mail: [email protected]
INTRODUCTION
 Crystals
• Periodically arrangement of
atoms (or) molecules (or) ions
in a three dimensional pattern
• The crystalline solids have well
defined geometrical form
(pattern)
• Further when crystals breaks,
all the broken pieces will have a
regular shape
• The phase change from liquid
(or) gas to solid is called
Crystallization
 Single Crystal
• In, Which the solid contains only one crystal
• These crystals are produced artificially from vapour or
liquid state
• Sharp melting point
 Poly Crystal
• Which has an aggregate of many small crystals
separated by well defined boundaries
Structures of crystalline solid types

Molecular Solids Covalent Solids

Na+

Cl-

Metallic solids Ionic solids

 Non-crystalline solids
• Amorphous solids or Non crystalline solids.
• Atoms (or) molecules are not in an orderly fashion
• In amorphous solids the same atomic groups are
arranged randomly in all direction
• Super cooled liquids: glass. ( some of the properties
of solid), but not crystals
 Crystals Vs Amorphous
S. Crystalline Material Amorphous materials
No

1. They have a definite and regular They do not have definite

geometrical shapes which geometrical shapes.
extend throughout the crystals.

2. They are anisotropic substance. They are isotropic substance. (no

(directional properties) directional properties)

3. They are most stable. They are less stable.

4. They have sharp meting point. They do not have sharp meting
point.
5. Ex: NaCl, Diamond, KCl, Iron, etc Ex: Glasses, Plastics, Rubber, etc
 Crystallography definitions
 Crystallography : The study of the Physical properties and
geometrical form of the crystalline solids, using X-ray (or)
electron beam (or) neutron beam etc., is termed as the science of
Crystallography.

 Lattice: An array of points which are imaginarily kept to

represent the position of atoms in crystal such that every
lattice points has got the same environment as that of the
others
 Space lattice (or) crystal lattice: A 3D collection of
points in space are called space lattice, the
environment about any particular point is in everyway
the same
• Lattice points: It denotes the position of atoms (or)
molecules in the crystals. (or) Points in the space
lattice.

 Basis (or) Motif: An unit assembly of atoms (or)

molecules which are identified with respect to the
position of lattice points, identical in composition and
orientation. The number of atoms in the basis may be
1 or 2 or 3 etc. it may be go even above 1000.
 Crystal Structure
=
Space lattice + Basis
• Lattice Plane: A set of parallel and equally spaced
planes in a space lattice
• Unit Cell: The fundamental elementary pattern
with minimum number of atoms and, molecules (or)
group of molecules which represents the total
characteristic of the crystals.
• Smallest geometric figure.
• Lattice parameters (or) Unit Cell parameters: The
lines drawn parallel to the lines of intersection of any
three faces of the unit cell which don’t lie in the same
plane are called crystallography axis.
a, b, c – intercepts or primitive or axial length.
α, β and γ – interfacial angles.
• Primitive cell
• Non Primitive cell
 The Crystal System
 The crystal systems are classified into 7 crystal
systems on the basis of lattice parameters. Viz ( axial
length a, b, c & axial angle α, β and γ

 In this universe all the solids comes under

 7 crystal systems
 14 Bravais lattice
 32 Point groups and
 230 Space groups
 Symmetry Operation
 A symmetry operation is a  Rotation
transformation (operation)  Translation
performed on a body so that the  Reflection
body can go to a new position in  Inversion
space, which is similar to that the
 Point group
original position
 Space group
 Crystal Systems
• Triclinic
• Monoclinic
• Orthorhombic
• Tetragonal
• Hexagonal
• Trigonal (Rhomohedral)
• Cubic
Triclinic
• The Lattice parameters
abc
α  β  γ  90º

Monoclinic
 The Lattice parameters
abc
α = β = 90º  γ
 Orthorhombic
• The Lattice parameters
abc
α = β = γ = 90º

Tetragonal
 The Lattice parameters
a=bc
α = β = γ = 90º
Hexagonal
 The Lattice parameters
a=bc
α = β = 90º, γ = 120º

Trigonal (Rhombohedral)
 The Lattice parameters
a=b=c
α = β = γ  90º
Cubic
 The Lattice parameters
a=b=c
α = β = γ = 90º
Baravais Lattice
In, 1880 Bravais lattice, studied by Auguste Bravais. There
are 14 possible types of space lattices in 7 crystal system.
S.N Crystal Systems Unit Cell Parameters Baravais Lattice
o
1 Triclinic a  b  c, Simple
α  β  γ  90º
2 Monoclinic a  b  c, Simple, Base-centred.
α = β = 90º γ
3 Orthorhombic a  b  c, Simple, Base-centred,
α = β = γ= 90º Body-centred, Face-
centred.
4 Tetragonal a = b  c, Simple, Body-centred
α = β = γ= 90º
5 Hexagonal a = b  c, Simple
α = β = 90º, γ=120º
6 Trigonal a = b = c, Simple
(Rhomohedral) α = β = γ  90º
7 Cubic a = b = c, Simple, Body-centred,
α = β = γ = 90º Face-centred.
Triclinic
Simple

Monoclinic
Simple Base- Centre
Orthorhombic
Simple Base- Centred

Body Centered Face Centered

Tetragonal Hexagonal
Simple
Simple

Body- Centre
Trigonal
(Rhombohedral)
Simple

Cubic
Simple Body Centered Face Centered
 Relation Between Lattice Constant and
Density
• Density = Mass/Volume
• Mass = number of atoms per unit cell * mass
of each atom
• mass of each atom = atomic
weight/avogadro’s number
 Miller Indices
Introduction:
 Crystals are made up of large
number of parallel and equal
spaced planes, passing
through the lattice points is
called lattice planes.
 A set of three numbers to
designate a plane in a crystal.
That set of three numbers
are called miller indices of
the concern plan.
 Miller Index (hkl)
Definition:
Miller indices is defined as the reciprocal of the intercepts
made by plane on the crystallography axis which are reduced
to smallest numbers.
(or)
Miller indices are the three smallest possible integers, which
have the same ratio as the reciprocals of the intercepts of
the plane concerned along the three axes.
 Steps for finding Miller Index
z
(0,0,1)  Select an origin not on the
plane: O
 select a crystallographic
coordinate system:
y  XYZ
(0,3,0)  Find intercepts along axes:
 2 :3 :1
 Take reciprocal
(2,0,0)  1/2: 1/3 :1/1
x
 Convert to smallest integers in the same ratio i.e, multiplying each and every
reciprocal with their least common Multiplier (LCM) :
Here LCM =6. and get 3:2:6
 Enclose in parenthesis: (326)
 Generally Miller Indices are denoted by (hkl)
 h:k:l= a/p:b/q:c/r for any system.
 h:k:l= a/p:a/q:a/r for cubic system.
 Miller Indices for planes
z
Plane ABCD OCBE
z
E origin O O*

A B intercepts 1 ∞ ∞ 1 -1 ∞
y y

O
O*
D

x x C reciprocals 1 0 0 1 -1 0

_
Miller Indices (1 0 0) (1 1 0)
 Important Feature of Miller Index
 Miller Indices should be enclosed only in this parenthesis: i.e.,
()
 There should be no comma’s in-between the numbers.
 (2 6 3) means it should be read as only two six three.
 The Negative Miller indices can be represented by (2 6 3)
 If a plane is parallel to any one of the coordinate axis, then its
intercepts will be at infinity. i.e., Miller index for that
particular axis is zero. Ex: (1 0 0)
 All equally spaced parallel plans have the same Miller Index
i.e., Same ratio: (8 4 4), (4 2 2) and (2 1 1)
 The Indices (h k l) do not define a particular plane, but a set of
parallel plans.
 Sketching the plane from the given
miller Indices
 If the miller index are say
(a b c )
 h=a; k=b; l=c.
 Take the reciprocals of the given
miller indices.
 1/a: 1/b:1/c
 Multiplying the reciprocals by
the LCM
 We get intercepts of the plane.
Common planes in a simple cubic
structure
• Three important crystal planes

( 1 0 0) (1 1 0) (1 1 1)
(-100) plane (100) plane

(100) planes

[100] vector
 Family of Symmetry Related Planes

 Direction of the plan can be represented by [1 0 0]

 To represent the family of planes we can use this bracket:
{}
 The {1 0 0} family includes 6 planes:

_
(100) (1 0 0)
_
(010) (010) {100}
_
(001) (001)
 The {1 1 0} family includes 12 planes:

_ _ __
(110) (1 1 0) (110) (1 1 0)
_ _ _ _
(101) (101) (101) (101)
_ _ _ _
(011) (011) (011) (011)

{110}
{110}= Plane ( 1 1 0 ) and all other planes related
by symmetry to ( 1 1 0 )
 The {1 1 1} family includes 8 planes:
 Interplanar Distance
The distance between any two successive planes.

a
d cubic
hkl 
h k l
2 2 2

1
d crystals
hkl 
h /a k /b l /c
2 2 2 2 2 2
 Parameters Determining the Crystal
Structure of Materials
• Number of Atoms per Unit Cell (or) Effective
Number:
The total number of atoms present in (or) Shared by an unit
cell is known as number of atoms per unit cell
• Co-ordination Number:
Co-ordination number is the number of nearest neighboring
atoms to a particular atom
(or)
Co-ordination number is the number of nearest neighbors
directly surrounding a given atom
• Atomic Radius:
Atomic radius is defined as half of the distance between any
two nearest neighbor atoms which have with each other, in a
crystal of pure element.

• Atomic Packing Factor (or) Packing Density

 Simple Cubic Structure (SC)
• Number of Atoms per Unit Cell (n):
n = Number of corner atoms/8
=1
• Co-ordination Number in SC:
= (No. of nearest neighbors)
=6
• Atomic Radius (r) in SC:
a=2r
r = a/2
 • Atomic Packing Factor (APF) in SC:

APF = (No. of Atoms per unit cell * Volume of

one atom) / Total volume of the unit cell
a

R=0.5a

close-packed directions

Lattice constant

• APF for a simple cubic structure = 0.52

 Body Centered Cubic structure (BCC)
• Number of Atoms per Unit Cell (n):

Unit cell c ontains:

1 + 8 x 1/8
= 2 atoms/unit cell

 Co-ordination Number = 8
 Atomic Radius (r) in BCC:

• Close packed directions are cube diagonals.

r = √3 a
4
R
a
 • Atomic Packing Factor (APF) in BCC:

• APF for a body-centered cubic structure = p (3/8)

= 0.68
 Face Centered Cubic Structure (FCC)
• Number of Atoms per Unit Cell (n):

Unit cell c ontains:

6 x 1/2 + 8 x 1/8
= 4 atoms/unit cell
 Co-ordination Number = 12
 Atomic Radius (r) in FCC:

r = √2 a
4
• Atomic Packing Factor (APF) in FCC:

• APF for a body-centered cubic structure = p/(32)

= 0.74
(best possible packing of identical spheres)
 Hexagonal Close-Packed Structure (HCP)

• Number of Atoms per Unit Cell (n):

n1 = (No. of corner atoms/6) =12/6 =2
n2 = (No. of base atoms/2) = 2/2 =1
n3 = No. of middle atoms = 3
n = 2 + 1 +3 = 6
 • 3D Projection of HCP
• Co-ordination
Number in HCP:
A sites
= 12

B sites

A sites
• 2D Projection of HCP
• Atomic Radius (r) in HCP:
a = 2r
r = a/2
• The relation between (c/a):
– c/a = (√8/3)
– for ideal c/a ratio of 1.633
• Atomic Packing Factor (APF) in HCP:
 Close packed crystals

A plane
B plane

C plane

A plane
…ABCABCABC… packing …ABABAB… packing
[Face Centered Cubic (FCC)] [Hexagonal Close Packing (HCP)]
Close Packing
Diamond Cubic Structure
 Diamond Cubic Structure is a FCC sub lattice with the basis
of two carbon atoms
 This structure has two sub lattice A and B.
 The sub lattice A has it origin of (0,0,0) and sub lattice B has
its origin at (a/4, a/4, a/4) along the body diagonal
 Number of Atoms per Unit Cell (n) in Diamond
Cubic
 No. of corner atom per unit cell = (1/8)*8 = 1 atom
 No. of face centered atoms per unit cell = (1/2)*6 = 3
 No. atoms inside the unit cell = 4
 Total number of atoms per unit cell = 1+3+4 = 8
• Co-ordination Number in Diamond Cubic:
=4
• Atomic radius (r):

r = (a* 3)/8

• Atomic Packing Factor (APF) in Diamond

Cubic :

(APF) =
Comparison Chart for Crystal Structures
S.N Systems SC BCC FCC HCP Diamond
o
1 No. Atoms per 1 2 4 6 8
unit cell
2 Coordination 6 8 12 12 4
number
3 Atomic radius a/2 a3/4 a2/4 a/2 a3/8
4 Atomic Packing p/6 p3/8 p2/6 p/32 p3/16 =
Factor (APF)
 0.52 = 0.68 =0.74 =0.74 0.34
5 Packing density 52% 68% 74% 74% 34%
6 Example Polonium Na, Fe Pb, Ag Mg, Ti Ge, Si
 Sodium Chloride Structure

• No. atoms per unit cell: Na+ = 4; Cl- =

4 atoms
• Coordination Number: Na+ = 6; Cl- =
6
• Atomic radius (r) = a/2
 Zinc Blende (ZnS) Structure
• Sphalerite ( FCC ZnS)

 Wurtzite ( HCP ZnS)

 Fluorite and anti fluorite

• Expanded FCC lattice

• Fluorite: Cations forming the lattice with the anions
occupying both types of tetrahedral hole.
• Ex: CaF, UO2, PbO2
• Anti Fluorite: inverse of Fluorite structure
• Ex: Na2S, Li2O, K2O
 Polymorphism and Allotropy
• The ability of a material to have more
than one structure
• If the change in structure is reversible,
then the polymorphic change is know as
allotropy
– i.e., only physical properties change without
any change in the chemical properties.

Metal Temperature (° Crystal Lattice constant& Property

C) Structure

Iron Up to768° C BCC -- , Highly Magnetic

768 - 910° C , BCC 0.290nm, Non Magnetic
910 -1400° C, FCC 0.363nm, Para Magnetic
1400 -1593° C BCC 0.293nm, --
Cobalt Room Temp HCP
Above 477° C FCC
Graphite Structure
 Crystal Defects
• An ideal crystal can be described in terms a
three-dimensionally periodic arrangement of
points called lattice and an atom or group of
atoms associated with each lattice point called
motif:
Crystal = Lattice + Motif
• However, there can be deviations from this
ideality.
• These deviations are known as crystal defects.
Vacancy: A point defect
Defects Dimensionality Examples
Point 0 Impurity, Vacancy

Line 1 Dislocation
(Edge, Screw)
Surface 2 Free surface,
Grain boundary
Volume 3 Cavities or voids,
Cracks and Holes
 Point Defects
vacancy Interstitial
impurity

Substitutional
impurity
Defects in ionic solids

Frenkel defect

Cation vacancy
+
cation interstitial

Schottky
defect
Cation vacancy
+
anion vacancy
 Line Defects Dislocations
Missing half plane A Defect
An extra half plane…

…or a missing half plane

 What kind of
defect is this?
A line defect?
Or a planar defect?
Extra half plane No extra plane!
Missing plane No missing plane!!!
An extra half plane…

Edge
Dislocation

…or a missing half plane

This is a line defect called an
EDGE DISLOCATION
The atom positions around an edge dislocation; extra
half-plane of atoms shown in perspective.
1 2 3 4 5 6 7 8 9

1 2 3 4 5 6 7 8 9
 1 2 3 4 5 6 7 8 9

1 2 3 4 5 6 7 8 9
 1 2 3 4 5 6 7 8 9

Burgers vector
b Slip plane

slip no slip

boundary = edge dislocation

1 2 3 4 5 6 7 8 9
 Slip plane
slip no slip

Dislocation: slip/no
slip boundary
b: Burgers vector

dislocation
magnitude and
t direction of the slip
t: unit vector tangent to
b the dislocation line
• Dislocation Line:
A dislocation line is the boundary between slip
and no slip regions of a crystal
• Burgers vector:
The magnitude and the direction of the slip is
represented by a vector b called the Burgers
vector,
• Line vector
A unit vector t tangent to the dislocation line
is called a tangent vector or the line vector.
 1 2 3 4 5 6 7 8 9

Burgers vector
b Slip plane

slip t
no slip

boundary = edge dislocation

1 2 3 4 5 6 7 8 9
• In general, there can be any angle between
the Burgers vector b (magnitude and the
direction of slip) and the line vector t (unit
vector tangent to the dislocation line)

• b  t  Edge dislocation
• b  t  Screw dislocation
• b  t , b  t  Mixed dislocation
 t
b || t

3
2
1
 • If b || t

• Then parallel planes  to the dislocation line

lose their distinct identity and become one
continuous spiral ramp

• Hence the name SCREW DISLOCATION

 Positive Negative

Extra half plane Extra half plane

Edge above the slip below the slip
Dislocation plane plane

Left-handed Right-handed
spiral ramp spiral ramp
Screw
Dislocation b parallel to t b antiparallel to t
 Edge Dislocation


432 atoms
55 x 38 x 15 cm3
 525 atoms
Screw Dislocation
45 x 20 x 15 cm3
Screw Dislocation (another view)
 Burgers vector

Johannes Martinus
BURGERS

Burger’s vector Burgers vector

 S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
F 1
9
2
8
3
7 A closed Burgers 4
6
Circuit in an ideal 5
5
4
crystal 6
7
3
8
2
1 9

16 15 14 13 12 1 10 9 8 7 6 5 4 3 2 1
1
 b 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
F S 1
9
2
8

 same
3
7
Map the 4
6
5
Burgers circuit on a 5
6
4 real crystal
7
3
8
2
1 9

16 15 14 13 12 11 10 9 8 7 6 5 4 3 2 1

RHFS convention
 b is a lattice translation

Surface defect

If b is not a complete lattice translation then a surface defect

will be created along with the line defect.
Elastic strain field associated with an
edge dislocation
N+1 planes

Compression
Above the slip plane

Tension
Below the slip plane

N planes
 A dislocation line cannot end abruptly
inside a crystal

Slip plane Slip plane

slip no slip

Dislocation:
slip/no slip
dislocation

boundary
slip no slip
b
A dislocation line cannot end abruptly
inside a crystal

F
A dislocation line cannot end abruptly
inside a crystal
T

It can end on a free surface

 Dislocation can end on a grain boundary

Grain
Boundary

Grain 1 Grain 2
A dislocation line cannot end abruptly
inside a crystal
• It can end on
– Free surfaces
– Grain boundaries
– On other dislocations at a point called a node
– On itself forming a loop
 Slip plane
The plane containing both b and t is called the
slip plane of a dislocation line.

An edge or a mixed dislocation has a unique

slip plane

A screw dislocation does not have a unique

slip plane.
Any plane passing through a screw
dislocation is a possible slip plane
Glide of an Edge 
Dislocation


Glide of an Edge crss
Dislocation

crss is
critical
resolved
shear stress
on the slip
plane in the
direction of
b.

crss
 A dislocation cannot end
abruptly inside a crystal

 Burgers vector of a
dislocation is constant
 Surface Defects

External Internal

Free surface Grain boundary

Stacking fault Same

phase

Twin boundary

Interphase boundary Different

phases
 External surface: Free surface

Area A

Broken Area A
bonds

If bond are broken over an area A then two

free surfaces of a total area 2A is created
 External surface: Free surface

nA=no. of surface atoms per

unit area
nB=no. of broken bonds per
surface atom Area A
=bond energy per atom
Broken Area A
bonds
1
  n A nB 
2
Surface energy per If bond are broken over an area A
unit area then two free surfaces of a total
area 2A is created
Internal surface: grain boundary
Grain
Boundary

Grain 2
Grain 1
A grain boundary is a boundary between two regions of
identical crystal structure but different orientation
Optical Microscopy

Photomicrograph an iron
chromium alloy. 100X.
 Edge dislocation model of
Tilt boundary a small angle tilt
boundary
 b B
C
B
Grain 1 C
 b 
 sin
2h 2
Grain 2 
2h
 Or approximately 2

A
 b
 tan 
h

A
 Stacking fault

C A
B C
A
C
B
B Stacking A HCP
fault B
A
C A
B C
A B
A

FCC FCC
C C
B Twin Plane
A
A B
C C
B A
A B
C Twin plane C
B B
A A
C C
B B
A A