Unit 4: Crystal Structure, X-rays and Electrodynamics

General Discussion on Sphere and Cube

What is a sphere?
A sphere is a geometrical object that is a three-dimensional analogue to a two-dimensional circle. A sphere
is the set of points that are all at the same distance r from a given point in three-dimensional space. That
given point is the centre of the sphere, and r is the sphere's radius
Can we break the sphere into equal parts?

1/8th part of sphere

Basic Information of Cube

➢ All sides of the cube are equal

➢ Cube has 6 faces
➢ Cube has 12edges
➢ Cube has a total of 8 corners
➢ Volume of the cube is equal to a3
 What Is Matter????

• Solid, Liquid, Gas

• Mass, Density, Volume
• size
• shape

Solid Material

Crystalline Solid Non-Crystalline/ Amorphous Solid

 Crystal Structure
Crystalline Materials

• Made up of regular and periodic three dimensional arrangement of atoms

or molecules in space
• They have directional properties (different) and hence called anisotropic
substances
• Posses sharp melting point and regular shape
• Diffract x-rays at characteristic angles given by Braggs laws 2d sinθ = nλ
• Can be in the form of single crystal or polycrystalline
• E.g. Metallic crystals: Cu, Ag, Al etc.
Nonmetallic crystals: Carbon, Silicon, Germanium etc.
Crystal Structure
Non-crystalline (Amorphous) Materials

• The constituent particles are not arranged in an ordinary manner.

(Randomly distributed)

• They do not have directional properties and hence called as isotropic

substances.

• Scatter x- rays at all angles

• They have wide range of melting point and do not posses a regular
shape.

E.g. Glass, Rubber, plastic etc.

 Crystal Structure

• A crystal is a solid in which the constituent atoms, molecules, or ions are packed
in a regularly ordered, repeating pattern extending in all three dimensions.

• The word crystal originates from the Greek word "Krystallos" meaning clear ice,
as it was thought to be an especially solid form of water.

• Most metals encountered in everyday life are polycrystals.

Crystal Structure
Space Lattice

An infinite array of points in space (lattice point) in

which each point has identical surrounding to all of
the other lattice points.
Crystal Structure
Space Lattice
Crystal Structure
Unit Cell

• A unit cell is the smallest geometric figure, the repetition of which

gives the actual crystal structure.

• The smallest fundamental building unit having definite arrangement of

atoms, ions or molecules or group of molecules which represent fully

all the characteristics of the crystal, is called unit cell.

Crystal Structure
Unit Cell
Crystal Structure
Unit Cell
Crystal Structure
Unit Cell
Crystal Structure
Unit Cell
Crystal Structure
Unit Cell
Crystal Structure
Unit Cell

lattice parameters:

The parameter that define a unit

cell are
a, b, c = unit cell dimensions
along x, y, z respectively

Interfacial angles,  ,  ,  = angles between bc ( ), ac ( ), ab ( )

 Crystal Structure
Crystal system:

• On the basis of length and direction of symmetry, all the crystal may be
classified into seven crystal system as

1. Cubic
2. Tetragonal
3. Orthorhombic
4. Monoclinic
5. Triclinic
6. Rhombohedral
7. Hexagonal
Bravais lattice
 Crystal Structure
Bravais lattice (1880) – Crystal system:

Bravais show that there is only 14 different lattice under the seven systems of the
crystals. This distinct lattice types have a common nomenclature called the Bravais lattice.
For a cubic system there exist three types of lattices:
1) Simple cubic cell: There is one lattice point at each of the eight corners of the unit cell.
2) Body center cubic cell: There is one lattice point at each of the eight corners and one
lattice point at the center of the cubic cell.
3) Face center cubic cell: There is one lattice point at each of the eight corners and one
lattice point at the centers of each of the six faces of the cubic cell.
Space Lattices of Cubic Crystal System
Cubic crystal system is the simplest one in which the magnitude of three-axis are equal ( a = b = c) and they
are mutually perpendicular interfacial angles ( α = β = γ = 900).
1. Simple Cubic (SC):
A simple cubic (SC) is a primitive unit cell with lattice points located only at the cube’s eight corners.
Hence each unit cell has 8 corner atoms.
2. Body Center Cubic (BCC)
In body-centred cubic cell is a non-primitive cell. The unit cell has 8 atoms at the 8 corners and one
atom at the body center of the cell. Each corner atom is shared by eight unit cells shown in fig.
3. Face Center Cubic (BCC)
The face-centered cubic cell is a non-primitive cell having one atom at each corner and one atom at the
centre of the face of the unit cell. Hence the unit cell of the FCC structure has 8 corner atoms and 6 face-
centered atoms.
 Crystal Structure
Number of atoms per unit cell (n)
• Simple Cubic Structure (SC)
The Total number of atoms per unit cell are,
N N N
n = C + B + F
8 1 2

where N = Number of corner points

C
N = Number of atoms in face
F
N = Number of in body, for a unit cell
B

n = 8/8 + 0/1 + 0/2

n = 1 for simple cubic.

 Crystal Structure
Number of atoms per unit cell (n)
• Body centred Cubic Structure (BCC)

N N N
n = C + B + F
8 1 2
• For B.C.C. 8 corner atoms and 1 atom in the body
and no atom in the face

• Hence, n = 8/8 + 1/1 + 0/2

n = 2 for B.C.C
Crystal Structure
Number of atoms per unit cell (n)
• Face centred Cubic Structure (FCC)

N N N
n = C + B + F
8 1 2

• For F.C.C. 8 corner atoms and 6 atoms in the face

and no atom in the body

• Hence n = 8/8 + 0/1 + 6/2

n = 4 for F.C.C
Crystal Structure
Atomic Radius

• Atomic radius is defined as half the distance between the nearest

neighbors in a crystal of pure element

• It is possible to calculate the atomic radius by assuming that atoms

are sphere in contact in a crystal, if the structure and lattice
parameters are known.
Crystal Structure
Atomic Radius
• Simple Cubic Structure (S.C)

In SC structure,
• since the atoms
touch along cube
edges, the atomic
radius is:
r = a/2
Crystal Structure
Atomic Radius
• Body centred Cubic Structure (B.C.C)
AB = BC = AD = a

CD = 4r
From ABC
AC2 = AB2 + BC2 = a2 + a2 = 2a2
AC2 = 2a2 From ACD
CD2 = AC2 + AD2 = 2a2 + a2 = 3a2
(4r)2 = 3a2
16r2 = 3a2
3a 2 a 3
r2 = 16 Atomic radius r = 4
Crystal Structure
Atomic Radius
• Face centred Cubic Structure (F.C.C)

From Fig., AB = BC = a and AC = 4r

From ABC
AC2 = AB2 + BC2 = a2 + a2 = 2a2
AC = a √2 4r = a √2

a 2
Atomic radius = r =
4
 Crystal Structure
Co-ordination number (CN)

• Simple Cubic Structure (S.C)

• The number of closest neighbors that an atom in the unit cell has.
For any atom in SC structure there are 4 nearest
neighbors in its own plane. One nearest neighbor in a
plane which lies just above this atom and another
nearest neighbor which lies just below this atom.
Hence the total number is 6 (six).
 Crystal Structure
Co-ordination number (CN)
• Body centred Cubic Structure (B.C.C)

In B.C.C, for any corner atom of the unit cell, the nearest atoms
are the atoms which are at the center of the unit cells. As such
corner atom is having surrounded by eight unit cells eight body
centred atoms. Hence the coordination number is 8 (eight).
Similarly for the centred atom of each unit cell we can say that
the coordination number is eight because every atom is
surrounded by eight equidistant neighbors.
 Crystal Structure
Co-ordination number (CN)
• Face centred Cubic Structure (F.C.C)
In FCC, for any corner atom of the unit cell, the
nearest are the face centered atoms. For any corner
atoms there will be 4 face centered atoms of the
surrounding unit cells in its own plane, 4 face
centered atoms below this plane and 4 face centered
atoms above this plane. Hence the co-ordination
number for this case = 4 + 4 + 4 = 12.
Crystal Structure
Atomic Packing Factor (APF) or Relative packing density.

It can be defined as the ratio between the volume of the basic

atoms of the unit cell (which represent the volume of all
atoms in one unit cell ) to the volume of the unit cell it self.

Volume of the atoms per unit cell (v)

APF =
Volume of the unit cell (V)
Crystal Structure
Atomic Packing Factor (APF) or Relative packing density.

• Simple Cubic Structure (S.C.)

SC structure has only one atom in its unit cell.
Volume of the atom (v) = 4/3  r3
3
4 a a
v=   (since r = for SC)
3 2 2
 a3
v = Volume of the unit cell (V) = a3
6
v  a3 
APF = = 3
= = 0.52
V 6a 6

The % of packing density = 52 %.

Crystal Structure
Atomic Packing Factor (APF) or Relative packing density.

• Body centred Cubic Structure (B.C.C.)

BCC structure has two atoms in its unit cell.
Volume of the atom (v) = 4/3  r3 x 2
3
4 a 3 a 3
v =    x 2 ( Q r = )
3  4  4
 3 a3 Volume of the unit cell (V) = a3
v=
8
v  a3 3  3
APF = = 3
= = 0.68
V 8a 8
Percentage of packing = 68%
Crystal Structure
Atomic Packing Factor (APF) or Relative packing density.

• Face centred Cubic Structure (F.C.C.)

FCC structure has four atoms in its unit cell.

Volume of the atom (v) = 4/3  r3 x 4
3
4 a 2 a 2
v =    x 4 ( Q r = )
3  4  4
 2a 3
v= 3
Volume of the unit cell (V) = a
6
v  2a 3  2
APF = = = = 0.74
V 6a3 6
Percentage of packing = 74%
 Crystal Structure
Relation between lattice constant and density.

Consider a cubic lattice of lattice constant ‘a’.

If ρ is the density of the crystal then,
Mass in each unit cell = a3ρ -------------------(1)
Where, a3 = volume of unit cell.
If M is the molecular weight, N the Avogadro number (the number of
molecules per kg. mole of the substance) then,
Mass of each molecule = M/N
If n is the number of molecules (lattice points) per unit cell, then
Mass of each unit cell = nM/N -------------------(2)
From equation 1 and 2,
a3ρ = nM/N
Or a = (nM/Nρ)1/3 -------------------(3)
 Miller Indices of Crystallographic Planes and Directions

1. A crystal contains planes of atoms, these planes influence properties and behavior of the material.

2. Thus it will be useful to identify various planes within crystal.

3. The crystal structure may be regarded as made up of an aggregate of a set of parallel equidistant planes passing

through at least one lattice point or a number of lattice points which are known as lattice planes

In a given crystal system a plane may be selected in

number of ways as shown in figure
1. In fig plane ABC has intercept of two axial units on X-axis, three axial units on Y
axis and two axial units on Z-axis.
2. Hence intercept values are (2, 3, 2)
3. However Miller suggested a useful method to describe the orientation of the
plane by the reciprocal of its numerical parameters rather than its linear
parameter.
4. These reciprocals when converted approximately to whole numbers are called
Miller indices.
5. For the plane ABC the Miller indices are obtained by converting the reciprocals
(1/2, 1/3, 1/2) into smallest whole numbers (3, 2, 3).
6. Hence, Miller indices may be defined as the three smallest possible integers h, k, l
which have the same ratios as the reciprocals of intercepts of the concerned plane
on three axes.
7. The general expression for indices of a plane is (hkl). The symbol for a family of
parallel planes is {hkl}.
Procedure for Finding Miller Indices:

• Take the intercepts of the planes on the three axes as lattice constant a, b, c.

• Take the reciprocal of these numbers

• Multiply the reciprocal by Lowest common divisor

• The result is the Miller Indices written in parenthesis as

(h, k, l)
Example:

Let the intercepts on the three axes are 2, 3, 6.

The reciprocals are 1/2, 1/3, 1/6

Multiply LCD of the denominator 6 to each.

Hence we get Miller Indices as (3 2 1)

Important features of Miller Indices:

1. Miller indices do not define a particular plane but a set of parallel planes.

2. All equally spaced parallel planes have the same index number (hkl)

3. A plane parallel to one of the co-ordinate axes has an intercept of ∞ so index will be 0 fir that axes

4. It is only the ratio of indices which is of importance i.e. (4 2 2) planes are the same as (2 1 1) planes.

5. A plane passing through the origin is defined in terms of a parallel plane having non zero intercepts.

6. As in the case of directions planes not parallel to one another may be equivalent due to rotational symmetry.

7. When the intercept of the plane on any axis is negative a bar (-) is put on the corresponding Miller index.

8. If a normal is drawn to a plane (hkl), the direction of normal is [hkl].

By taking the reciprocals we bring all the planes inside a single unit cell, so that we can discuss all crystal planes
in terms of the planes passing through a single unit cell.
Since the entire crystal can be generated from it the unit cell can be taken as representative of the whole
crystal.
The (100), (110) and (111) planes in a cubic crystal are shown in fig.
Interplaner Spacing (d) for cubic system:
Let  1,  1 and  1 (different from the interfacial angles ,  and
) be the angles between co-ordinate axes X,Y,Z and ON
respectively.
The intercepts of the plane on the three axes are,
a a a
OA = , OB = and OC = (1)
h k l
From the figure, we have,
d1 d1 d1 (2)
cos  = ,cos =
1 1
and cos =
1

OA OB OC
From the property of direction of cosines,

cos2 1 + cos 21 + cos 2 1 = 1 (3)

Using equation 1 in 2, we get,
d1h d1k d1l
cos =1
,cos =
1
, and cos =
1 (4)
a a a
Substituting equation (4) in (3), we get,
2 2 2
 d1h   d1k   d1l 
 a  +  a  + a  = 1
     
2 2 2
d1 h 2 d1 k 2 d1 l2
i.e. 2
+ 2 + 2 =1
a a a
2
d1
2
(h 2
+ k 2
+ l 2
) =1
a
a2
=
2
d
(h 2 + k 2 + l2 )
1

a a
d1 = ON = d1 =
h +k +l
2 2 2
h 2 + k 2 + l2