Title

PH22151 – APPLIED PHYSICS

UNIT – 3
QUANTUM PHYSICS
 Crystal Physics
Crystal Structure
A crystal is a 3D solid which consists of a periodic arrangement of atoms.

Crystal Physics
The branch of physics which deals with the internal structure, properties,
external or internal symmetries in a crystal is known as crystal physics.

Ex. Mn3O4
INTRODUCTION TO CRYSTAL PHYSIC

3
What is Crystal Physics

- physical properties of crystalline solids

- determination of their actual structure by using

X-rays, neutron beams and electron beams.-

4
 CLASSIFICATION OF SOLIDS

SOLID MATERIALS

AMORPHOUS
CRYSTALLINE POLYCRYSTALLINE
(Non-crystalline)

Single Crystal

5
 CRYSTALLINE SOLIDS

• arrangement of units of matter is regular and periodic.

• anisotropic substance.

• sharp melting point.

• possesses a regular shape

• Ex: Iron, Copper, Carbon, Germanium

6
 NON CRYSTALLINE SOLIDS

• amorphous solids

• particles are randomly distributed.

• `isotropic’ substances.

• have wide range of melting point

• Examples: Glass, Plastics,

Rubber etc.,

7
 POLYCRYSTALLINE SOLIDS

 aggregate of many small single crystals

 high degree of order over many atomic or

molecular dimensions.

 grain boundaries.

 grains are usually 100 nm - 100 microns in

diameter.

 Polycrystals with grains < 10 nm in diameter are

nanocrystalline

 Examples : Inorganic solids, Most of the metals and

Ceramics

8
CRYSTALLOGRAPHIC TERM

 SPACE LATTICE

 LATTICE POINTS

 LATTICE LINES

 LATTICE PLANES

 BASIS or MOTIF

 CRYSTAL STRUCTURE

 UNIT CELL

 LATTICE PARAMETERS
 SPACE LATTICE

regular and periodic arrangement of points in three dimension.

identical surroundings to that of every other point in the array.

10
 BASIS

a unit assembly of atoms or molecules identical in composition,

arrangement and orientation.

repeatation of basis correct periodicity in all directions

The crystal structure is real, while the lattice is imaginary.

Examples No. of atoms in Basis
Aluminim 01
Barium 01
NaCl 02
KCl 02
CaF2 03
 CRYSTAL STRUCTURE

=
+

Lattice + Basis = Crystal structure

12
 UNIT CELL

• ‘The unit cell defined as the smallest geometric figure which

is repeated in 3Ds to derive the actual crystal structure’
• a fundamental building block
• repeating its own dimensions in various directions gives
crystal structure

13
 Lattice parameters

x, y and z are crystallographic axes

Length of the unit cell along the x, y,

and z direction are a, b, and c

Interaxial angles:

α = the angle between a and b

β = the angle between b and c

γ = the angle between c and a

a, b, c, α, β, γ are collectively known as the lattice parameters

Seven crystal systems and its lattice
Parameters
 BRAVAIS LATTICE
Bravais in 1948 showed that 14 types of unit cells
under seven crystal systems are possible.
Directions and Planes:
Inside the crystal, there exists certain directions along which large
concentration of atoms exists. These directions are called crystal
directions.

A collection of a set of parallel planes passing through lattice points. These

planes are known as lattice planes.
 The crystal lattice may be regarded as made up of an infinite set of
parallel equidistant planes passing through the lattice points which
are known as lattice planes.
In simple terms, the planes that pass through the lattice points are
called ‘lattice planes’.
For a given lattice, the lattice planes can be chosen in a different
number of ways.

DIFFERENT LATTICE PLANES

d
 MILLER INDICES

Miller indices is defined as the reciprocals of the intercepts

made by the plane on the three crystallographic axes which is
used to designate plane in the crystal.

Miller indices are set of three possible integers represented as (h

k l) which is used to designate plane in the crystal ,is the reciprocal
of the intercept made by the planes on the crystallographic axes.
illustrates a unit cell for a crystalline structure

Uses of Miller Indices

To detect direction or distance of lattice point in a crystal.
To find orientation of plane.
 MILLER INDICES
Method of finding Miller Indices:

Step 1: Determine the intercepts of the plane along the axes

X,Y and Z in terms of the lattice constants a, b & c.
Step 2: Determine the reciprocals of these numbers.

Step 3: Find the least common Multiplier (lcM)

and multiply each numerator by this lcM.
Step 4:The result is written in paranthesis. This is
called the `Miller Indices’ of the plane in
the form (h k l).
 IILLUSTRATION: PLANES IN A CRYSTAL

Plane ABC has intercepts of 2 units along X-axis,

3 units along Y-axis and 2 units along Z-axis.

DETERMINATION OF ‘MILLER INDICES’

Step 1: The intercepts are 2,3 and 2 on the three axes.

Step 2: The reciprocals are 1/2, 1/3 and 1/2.

Step 3:The least common Multiplier is ‘6’. Multiplying

each reciprocal by lcM. The result will be 3,2 &3.

Step 4:Hence Miller indices for the plane ABC is (3 2 3)

 MILLER INDICES
THE SIGNIFICANT FEATURES OF MILLER INDICES
For the cubic crystal, the significant features of Miller indices are:
A plane, parallel to any one of the co-ordinate axes has an intercept of infinity ().
Thus, the Miller index for the axis is zero; i.e. for an intercept at infinity, the
corresponding index is zero. A plane passing through the origin is also defined in
terms of a parallel plane having non zero intercepts.
All equally spaced parallel planes have same ‘Miller indices’ i.e. The Miller indices
do not only define a particular plane but also a set of parallel planes. Thus, the planes
whose intercepts are 1, 1,1; 2,2,2; -3,-3,-3 etc., are all represented by the same set of
Miller indices.
It is only the ratio of the indices which is important in this notation. The (6 2 2)
planes are the same as (3 1 1) planes.
If a plane cuts an axis on the negative side of the origin, the corresponding index
is negative. It is represented by a bar, like (It is only the ratio of the indices which is
important in this notation. The (6 2 2) planes are the same as (3 1 1) planes.
If a plane cuts an axis on the negative side of the origin, corresponding index
is negative. It is represented by a bar, like (ī 0 0).i.e. Miller indices (ī 0 0)
indicates that the plane has an intercept in the –ve X –axis..
 INTERPLANAR DISTANCE or d-Spacing
FEATURES OF MILLER INDICES
It is the distance between adjacent planes in a family of parallel planes
labelled by Miller Indices

The relation between the interplanar distance and the

interatomic distance is ,
a
d  for cubic crystal.
h 2  k 2  l2

If (h k l) is the Miller indices of a crystal plane then the

intercepts made by the plane with the crystallographic
axes are: a b c
, and
h k l
where a, b and c are the primitives.
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 Consider a cubic crystal of side ‘a’, and a plane ABC.
This plane belongs to a family of planes whose Miller indices are
(h k l) because Miller indices represent a set of planes.
Let ON = d, be the perpendicular distance of the plane A B C
from the origin.
Let ’, ’ and ’ (different from the interfacial angles ,  and )
are the angles between co-ordinate axes X,Y,Z with ON
respectively.
The intercepts of the plane on the three axes are:
a a a
OA  , OB  and OC  (1)
h k l

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 From the figure,
d1 d1 d1 (2)
cos   1
, cos 
1
and cos 
1

OA OB OC
From the property of direction cosines,
cos2 1  cos21  cos2 1  1 (3)

Using equation 1 in 2
d1 h d1 k d1l
cos 
1
, cos 
1
, and cos 
1
(4)
a a a
Substituting equation (4) in (3),
2 2 2
 d1h   d1k   d1l 
 a    a   a   1
     
2 2 2 2 2
d1 h d1 k d1 l2
2
 2  2 1
a a a
 2
d1
2
(h 2
 k 2
 l 2
) 1
a 2
a
d1 
2

(h 2  k 2  l2 )
a
d1  ON  (5)
h 2  k 2  l2
a
d1 
h 2  k 2  l2
Now, consider the next parallel plane.

Let OM = d2 be the perpendicular distance of this second plane from the origin.

The intercepts of this plane along the three axes are:

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 2a 2a 2a
OA  1
, OB 
1
, OC 
1
,
h k l
2a
 OM  d 2 
h 2  k 2  l2
• Therefore, the interplanar spacing between two adjacent parallel planes of Miller
indices (h k l ) is NM = OM – ON

i.e. Interplanar spacing

a
d   d 2  d1   (6)
h 2  k 2  l2
 CHARACTERISTICS OF UNIT CELL

• Number of atoms per unit cell

• Coordination number
• Atomic radius
• Atomic Packing factor or Packing Density

34
• Number of atoms per unit cell: The number of
atoms present in the unit cell .
• Coordination number: The number of equidistant
nearest neighbouring atoms surrounding the
particular atom considered.
• Atomic Radius (r) : It is defined as half the distance
between the nearest neighbouring atoms in a crystal.
• Atomic Packing factor or Packing Density: It is the
ratio of the volume occupied by the atoms in an unit
cell (v) to the volume of the unit cell (V). It is also
called packing fraction or packing density.
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CALCULATION OF STRUCTURE PARAMETERS OF UNIT
CELLS

SIMPLE CUBIC CELL STRUCTURE

BODY CENTRED CUBIC STRUCTURE
FACE CENTERED CUBIC STRUCTURE
HEXAGONAL CLOSED PACKED STRUCTURE

36
 SIMPLE CUBIC CELL (SCC)STRUCTURE

Each corner atom contributes 1/8 of it to its nearest

neighbour atom.

Therefore, Number of atoms per unit cell = 1/8 * 8 = 1

atom

Coordination No. = 6
(Number of nearest neighbors)
 ONE ATOM PER UNIT CELL

2r = a
r=a/2

• Rare due to poor packing (only Po has this structure)

• Close-packed directions are cube edges.
 BODY CENTERED CUBIC CELL (BCC)STRUCTURE
How is ‘a’ and ‘R’ related for an BCC?
[a= unit cell dimension, R = atomic radius].
All atoms are identical
Each corner atom contributes 1/8 of it to its nearest neighbour
atom.
Number of atoms per unit cell = 1/8 * 8 = 1 atom.
There is 1 atom at the BC of each unit cell.
No. of atoms/unit cell = 1+1 = 2 atoms

Coordination number = 8
 BODY CENTERED CUBIC (BCC) STRUCTURE

B
B

A C

A
C

AB = 4r BC=AD=CD=a

Consider ACB (4r)2 = a2 +a2 +a2

AB2 = BC2 +AC2
Consider ADC 16r2 = 3a2
AC2 = CD2 +AD2= a2 +a2 r = 3 a/4
 FACE CENTERED CUBIC (FCC) STRUCTURE

• 4 atoms/unit cell
• Coordination number = 12
• Close packed directions are face diagonals
Example: Al, Cu, Au, Ag, Ni, Pt

All atoms are identical

6 x (1/2 face) + 8 x 1/8 (corner) = 4 atoms/unit cell

FACE CENTERED CUBIC (FCC)STRUCTURE
No. of atoms per unit cell in FCC:

The atoms in a FCC unit cell touches along

the face diagonal.

Each and every corner atom is shared by

eight adjacent unit cells.

Therefore each and every corner atom

contributes 1/8 of its part to one unit cell.

So the total number of atoms contributed by

the corner atoms is  1   8 = 1.
 
8
FACE CENTERED CUBIC (FCC)STRUCTURE

No. of atoms per unit cell in FCC:

Two unit cells share each and every face centered

atom.

Therefore, the contribution of a face centered atom

to unit cell is 1/2.

So, the total number of atoms contributed by the

face centred atoms = 1/2  6 = 3.

The total number of atoms present in a FCC unit

cell = 1+3 = 4.
 FACE CENTERED CUBIC (FCC)STRUCTURE

COORDINATION NUMBER
In its own plane it touches four face centered atoms.
The face centered atoms are its nearest neighbors.

In a plane, which lies just above this corner atom, it

has four more face centered atoms as nearest neighbours.
Similarly, in a plane, which lies just below this corner atom it has
yet four more face centered atoms as its nearest neighbours.
Therefore the number of nearest neighbors i.e., co-ordination
number for FCC unit cell = 4 + 4 + 4 = 12
 FACE CENTERED CUBIC (FCC)STRUCTURE

ATOMIC RADIUS (R)

Consider the figure , AB = BC = ‘a’
and AC = 4r.
From the triangle ABC,
AC2 = AB2 + BC2
AC2 = a2 + a2 B
C
AC2 = 2a2 ;
AC = 2a a 4r

i.e. 4r = 2a
A
Therefore atomic radius = 2a
4 a D
 FACE CENTERED CUBIC (FCC)STRUCTURE

Atomic Packing Factor

v
APF = V
v = 4  4/3 r3: V = a3

APF = 4  4r 3
3a 3
2a
Substituting r = , we get,
4
3
 2a 
4  4   
 4 
APF = = 3 2 = 0.74
3a 3
Thus 74 percent of the volume of the FCC unit cell is occupied by atoms and the
remaining 26 percent volume of the unit cell is vacant or void space.
 HEXAGONAL CLOSED PACKED STRUCTURE

1. No. of atoms per unit cell

It consists of three layers of atoms.

The bottom layer has six corner atoms
and one face centred atom.
The middle layer has three full atoms.
The upper layer has six corner atoms
and one face centred atom.
Each and every corner atom
contributes 1/6 of its part to one unit cell.
The number of total atoms contributed
by the corner
atoms of both top and bottom layers is
1/6  12 = 2.
The face centred atom contributes 1/2 of its part to one unit
cell.
Since there are 2 face centred atoms, one in the top and the
other in the bottom layers, the number of atoms contributed
by face centred atoms is 1/2 2 = 1.
Besides these atoms, there are 3 full atoms in the middle
layer.
Total number of atoms present in an HCP unit cell is
2+1+3 = 6.
2. CO-ORDINATION NUMBER 3. ATOMIC RADIUS
The face centered atom touches Consider any two corner
6 corner atoms in its plane. atoms.
The middle layer has 3 atoms. Each and every corner
There are three more atoms, atom touches each other.
which are in the middle layer of Therefore a = 2r.
the unit cell. i.e., The atomic radius,
Therefore the total number of r = a/2
nearest neighbours is 6+3+3=12.

a
4. ATOMIC PACKING FACTOR :

v
APF 
V
4 3
v  6*  r
3
3
4 a
v  6*   
3 2
v a 3
To find the Volume of HCP structure

AB = AC = BO = ‘a’. CX = c/2
where c  height of the hcp unit cell.
Area of the base = 6  area of the triangle ABO
= 6  1/2  AB  OO
Area of the base = 6 1/2 a  OO
In triangle O’OB O 'OB  30
OO ' OO '

cos30º = BO a 3
 OO = a cos 30º = a 2
Now, substituting the value of OO, 2
Area of the base = 6   a  a =
1 3 3 3a
2 2 2
O
V = Area of the base × height A

B
CALCULATION OF c/a RATIO

In the triangle ABA,

A ' AB  30

Cos 30º = AA '

AB
3
AA = AB cos 30º = a
2
2 2 3
But AX = AA = a
3 3 2
i.e. AX = a
3

55
CALCULATION OF c/a RATIO

In the triangle AXC,

AC2 = AX2 + CX2

Substituting the values of AC, AX and CX,
2
 a 
2
c
a2 =  3    
2
2 2
a c
a2  
3 4
c2 a2
 a 
2

4 3

56
 CALCULATION OF c/a RATIO

c2  1
 a 2 1  
4  3
c2 8
2

a 3
c 8

a 3
Now substituting the value of to calculate APF of an
hcp unit cell,

57
HEXAGONAL CLOSED PACKED STRUCTURE

2 3
APF =
3 3 8
2 3
=
3 3 2 2

 APF =  0.74
3 2

Packing Fraction =74%

58
 DIAMOND CUBIC STRUCTURE (DC)

•Exhibited by Carbon (C), Silicon (Si) and Germanium

(Ge).
•Consists of two interpenetrating FCC lattices, displaced
along the body diagonal of the cubic cell by 1/4 the
length of the diagonal.
• Also regarded as an FCC lattice with two atoms per
lattice site: one centered on the lattice site, and the other
at a distance of a/4 along all axes, ie an FCC lattice with
the two-point basis.
DIAMOND STRUCTURE

a = lattice constant
8 atoms at each corner, 6 atoms on each face, 4 atoms
entirely inside the cell
 STRUCTURE PARAMETERS
1. Number of atoms per unit cell:
 Total number of atoms per unit cell = 1 + 3 + 4 = 8
2. Atomic radius :
Distance formula :
XY  (x 2
 x )1
2
 (y 2
 y )
1
2
 (z 2
 z )
1
2

a  a  a 
2 2 2

XY    0   0   0
4  4  4 
2 2 2 2
a a a 3a 3a
2r     
16 16 16 16 4
a 3
r 
8
3. Coordination number:
The coordination number of diamond is 4.
4. Packing factor:
Since the packing density is very low, it is termed as loosely packed
3
structure. 4 a 3 
8*   
v 3  8  3
APF  =   0.34
V a3 16
Crystal Imperfections or Crystal defects:
The disturbance occurred in the regular orientation of atoms is called
crystal defect or imperfection.
They are different types as follows,
1. Point Defects  i. Vacancies ii. Interstitials iii. Impurities
2. Line Defects  i. Edge dislocation ii. Screw dislocation
3. Surface Defects  i. Grain boundaries ii. Tilt boundaries iii. Twin
boundaries iv. Stacking faults.
4. Volume Defects  Cracks

1. Point Defects
i. Vacancies
A vacancy is a type of point defect in
a crystal where an atom is missing
from one of the lattice sites.
ii. Interstitials
When an extra atom occupies interstitial space within the crystal
structures without removing parent atom.
There are two types,
i. Self Interstitials - If an atom from same crystal occupies Interstitial site.
ii. Foreign Interstitials - If an impurity atom occupies Interstitial site.
iii. Impurities
When the foreign atoms are added to crystal lattices.
There are two types,
i. Substitutional impurity defect - Substitutional impurity refers to
foreign atom that replace a parent atom in the lattice.
ii. Interstitial impurity – An interstitial impurity is a small size atom
occupying the empty space in the parent crystal.
Line Defects: There are two types,

1. Edge Dislocation
An edge dislocation arises when of the atomic planes forms only partailly
and does not extended through the entire crystal. The edge of such a
plane forms a line defect ( or edge dislocation).
2. Screw dislocation
Due to a displacement of atoms in one part of a crystal relative to rest of
the crystal. The row of atoms marking the termination of the dislocation is
the screw dislocation.
 BURGERS CIRCUIT &VECTOR

• The magnitude and the direction of the displacement are defined by a vector, called
the Burgers Vector.
• In figure (a), starting from the point P, we go up by 6 steps, then move towards right
by 5 steps, move down by 6 steps and finally move towards left by 5 steps to reach the
origin P. Now the Burgers circuit or Burger loop gets closed.
• When the same operation is performed on the defect crystal (figure (b)) that end up at
Q instead of the origin.
 BURGERS VECTOR

So, we have to move an extra step to return to P, in order to close the

Burgers circuit.

The magnitude and the direction of the step defines the Burgers
Vector (BV).

BV =QP = b

The Burgers Vector is perpendicular to the edge dislocation line.

 SURFACE IMPERFECTIONS

Surface imperfections arise from a change in the stacking

of atomic planes on or across a boundary.
The change may be one of the orientations or of the
stacking sequence of atomic planes.
In geometric concept, surface imperfections are two-
dimensional. They are of two types external and internal
surface imperfections.
 EXTERNAL SURFACE IMPERFECTIONS

They are the imperfections represented by a boundary.At the

boundary the atomic bonds are terminated.
The atoms on the surface cannot be compared with the atoms
within the crystal.The reason is that the surface atoms have
neighbours on one side only. Where as the atoms inside the
crystal have neighbours on either sides. Since these surface
atoms are not surrounded by others, they possess higher energy
than that of internal atoms.
For most metals, the energy of the surface atoms is of the
order of 1J/m2.
 INTERNAL SURFACE IMPERFECTIONS

Internal surface imperfections are the imperfections

which occurred inside a crystal.
It is caused by the defects such as, grain boundaries.
tilt boundaries, twin boundaries and stacking faults.
 GRAIN BOUNDARIES

They are the imperfections which separate crystals or grains of

different orientation in a poly crystalline solid during nucleation or
crystallization.
It is a two dimensional imperfection. During crystallization, new
crystals form in different parts and they are randomly oriented with
respect to one another.
They grow and impinge on each other.
The atoms held in between are attracted by crystals on either side
and depending on the forces, the atoms occupy equilibrium
positions.
 GRAIN BOUNDARIES
These positions at the boundary region between two crystals are
Distorted. As a result, a region of transition exists in which the
atomic packing is imperfect.
The thickness of this region is 2 to 10 or more atomic
diameters.
The boundary region is called a crystal boundary or a grain
boundary .
The boundary between two crystals which have different
crystalline arrangements or different compositions, is called as
interphase boundary or commonly an interface.
 TILT BOUNDARIES
This is called low-angle boundary as the
orientation difference between two neighbouring
crystals is less than 10°.
The disruption in the boundary is not so severe as
in the high-angle boundary. In general low-angle
boundaries can be described by suitable arrays of
dislocation.
Actually a low-angle tilt boundary is composed of
edge dislocation lying one above the other
The angle or tilt will be b

D
where b = Length of Burgers vector and D = the
average vertical distance between dislocations
spacing.
 TWIN BOUNDARIES
If the atomic arrangement on one side of a boundary is a mirror
reflection of the arrangement on the other side, then it is called as
twin boundary.
As they occur in pair, they are called twin boundaries. At one
boundary, orientation of atomic arrangement changes.
At another boundary, it is restored back. The region between the
pair of boundaries is called the twinned region.
These boundaries are easily identified under an optical microscope.
 STACKING FAULTS
Whenever the stacking of atomic planes is not in a proper sequence
throughout the crystal, the fault caused is known as stacking fault.
For example, the stacking sequence in an ideal FCC crystal may be
described as A-B-C-A-B-C- A-B-C-……. But the stacking fault may
change the sequence to A-B-C-A-B-A-B-A-B-C. The region in which
the stacking fault occurs (A-B-A-B) forms a thin region and it becomes
HCP.
This thin region is a surface imperfection and is called a stacking
fault.
 VOLUME IMPERFECTIONS

Volume defects such as cracks may arise in crystals when there is

only small electrostatic dissimilarity between the stacking sequences
of close packed planes in metals. Presence of a large vacancy or void
space, when cluster of atoms are missed is also considered as a
volume imperfection.
Foreign particle inclusions and non crystalline regions which have
the dimensions of the order of 0.20 nm are also called as volume
imperfections.
Pores – affect optical, thermal and mechanical properties
Cracks – affect mechanical properties
Foreign inclusions – affect electrical, mechanical, optical properties