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Materials differ in their properties due to its crystal structure, based on which solids are classified in to

two types.

i. Crystalline materials Arrangement of atoms in periodic manner; Examples: Copper, Silver

ii. Amorphous materials Arrangement of atoms in an irregular fashion; Examples: Glass, rubber

Crystallographic terms

i. Crystal Three dimensional solid which consists of a periodic arrangement of atoms

ii. Space lattice Space lattice is an infinite arrangement of points in three dimensions in which

every point has an identical surrounding

iii. Basis The crystal structure is obtained by adding a unit assembly of atoms to each lattice point.

This unit assembly is called as basis.

iv. Unit cell A unit cell is the smallest unit which, when repeated in space indefinitely, will

generate the space lattice.

v. Lattice parameters - The intercepts a, b, c of a unit cell and the interfacial angles , and along

the three axes are called the lattice parameters.

Bravais lattice According to Bravais, there are 14 possible types of space lattices out of seven crystal

systems. These 14 space lattices are called Bravais lattices.

Characteristics of unit cell

i) No of atoms per unit cell Number of atoms possessed by a unit cell

ii) Coordination number Number of nearest atoms directly surrounding a particular atom in a

crystal.

iii) Nearest neighbor distance (a) Distance between the centers of two nearest neighbouring atoms

(2r).

iv) Atomic radius (r) Half of the nearest neighbouring distance in a crystal.

v) Atomic packing factor Ratio of the volume of atoms in the unit cell to the volume of the unit

cell. There is no unit for it since it is a ratio.

Number of atoms per unit cell

The total number of atoms present or shared by a unit cell is known as number of atoms per unit

cell. This number depends on the number of corner atoms; body centered and face centered atoms, which

vary from structure to structure. It is evaluated as follows,

The Simple Cubic system (SC) consists of one lattice point on each corner of the cube. Each atom

at a lattice point is then shared equally between eight adjacent cubes, and the unit cell therefore contains

in total one atom (18 8)=1.

Atomic radius

In a Simple Cubic structure the corner atoms touch each other along

the edges as shown in fig. Let us consider one face (front face) of the structure

r = a/2

Co-ordination number

Is the number of nearest neighbouring atoms to a particular atom.

Each corner atom is in contact with six other corner atoms. Hence the coordination number is 6.

Packing factor

Let a be the edge length of the unit cell and r be the

radius of sphere.

As the atoms are touching each other

a = 2r

No. of atoms per unit cell = 1/8 8 = 1

Volume of the sphere = 4/3 r3

Volume of the cube = a3= (2r)3 = 8r3

Fraction of the space occupied = 1/3r3 / 8r3 = 0.524

% occupied = 52.4 %

Body Centered Cubic System: BCC

Number of atoms per unit cell

The body-centered cubic system (BCC) has one lattice point in the center of the unit cell in

addition to the eight corner points. It has a net total of 2 lattice points per unit cell (18 8 + 1) = 1+1 = 2.

Atomic radius

In BCC, the corner atoms do not touch each other. But each corner atom touches the body

centered atom along the body diagonal as shown. From the geometry of the fig, we can write

(AD)2 = (AC)2 + (CD)2

= (AB)2 + (BC)2 + (CD)2

= a2 + a2+ a2 = 3a2

AD = a3

The diagonal of the cube= AD = 4r

4r = a3

r= a3/4

Coordination number

In BCC there will be one body centered atom at the center of the unit

cell and eight corner atoms. The corner atoms does not touch each other, but

the corner atoms touch the body centered atom along the body diagonal, thus

there are 8 nearest atoms. Hence the co-ordination number is 8.

Packing Factor

The ratio between the volume of the atoms in the unit cell and the

total volume of the unit cell is called packing factor.

Packing factor for BCC

A.P.F =

r= a3/4

a = 4r/ 3

A.P.F =

A.P.F = = 0.68

Face centered cubic structure: FCC

The face centered cubic structure consists of six face centered atoms

in addition to the eight corner atoms.

Each corner atom is shared by 8 adjacent unit cells; therefore the

contribution of the corner atoms is 1. (8 x1/8 = 1)

The contribution of each face centered atom to the unit cell is .

Therefore there are totally 3 face centered atoms in each unit cell.

Hence, the total number of atoms in the unit cell is 3 + 1= 4

Coordination number

In FCC each face centered atom is in contact with 4 corner atoms in

the same plane, 4 face centered atoms in the plane above and 4 face centered

atoms in the plane below.

The totals nearest neighbouring atoms are 12.

Atomic radius

Three atoms are in contact along the face diagonal. Therefore,

r + 2r + r = 4r

From geometry of the unit cell, the face diagonal of a cube of side

a is a2.

Equating, 4r = a2

Atomic radius r = a2/ 4.

A.P.F =

r= a2/4

a = 4r/ 2

A.P.F =

A.P.F = = 0.74

Hexagonal Close packed structure

The HCP unit cell consists of three types of atoms

12 corner atoms, one at each corner of the hexagon

2 base centered atoms, one at the top face and another at the bottom face of the hexagon

3 atoms are situated in-between the top and bottom face of the hexagon, in alternate vertical

faces, at a distance c/2 from the bottom face.

a) No of corner atoms = 12

Contribution of each corner atom = 1/6

Effective no of corner atoms = 12 x 1/6 = 2

Contribution of each base centered atom = 1/2

Effective no of base centered atoms = 2 x = 1

solely to the unit cell. Therefore effective number is

3x1=3

Atomic radius:

r = a/2

Coordination number:

The base centered atom is in contact with 6 corner atoms in the same plane, 3 central atoms in a

plane c/2 above it and 3 more central atoms in a plane c/2 below. The coordination number becomes,

6 + 3 + 3 = 12.

c/a ratio:

between two neighbouring atomsIn the diagram,

cos 30= AY/AB

But AX =

AX = a/3

a2 = (a/3)2 + (c/2)2

Therefore,

= 1.633

Packing factor

Volume of all six atoms in the unit cell, v = 6 x

v =

Volume of the unit cell, V=

A.P.F = v/V

= = 0.74

Miller Indices

Miller indices are defined as the three smallest possible integers which have the same ratio as the

reciprocals of the intercepts of the plane concerned along the three axes.

(i) Find the intercepts on the axes along the basis vector a, b, c in terms of the lattice constants a,

b and c. The axes may be those of a primitive or nonprimitive cell.

" $

Let these intercepts be x, y, z. We form the fractional triplet

! # !

(ii) Take the reciprocals of these numbers.

(iii) Reduce the numbers to three smallest integers by multiplying the numbers with the same

integral multipliers.

This last set is enclosed in parentheses (h k l), is called the index of the plane or Miller Indices.

The Miller indices specify not just one plane but an infinite set of equivalent planes. Note that for cubic

crystals the direction [hkl] is perpendicular to a plane (hkl) having the same indices, but this is not

generally true for other crystal systems

Significance of Miller indices:

Parallel planes have the same Miller indices.

If a plane is parallel to any one of the coordinate axis, then its intercept will be at infinity

and the Miller index for that particular axis is zero

The plane passing through the origin has non-zero intercepts.

If a plane cuts the axis on the negative side of the origin, then the corresponding Miller

index will be negative.

Let us consider a cubic crystal with a as length of

the cube edge and a plane ABC as shown in figure. Let this

plane belong to a family of planes whose Miller indices are

(hkl).The perpendicular OD from the origin of the cube to

the plane ABC represents interplanar spacing (d).

intercepts on the reference axes, OX, OY and OZ

respectively. , , and are the angles between reference

axes OX, OY, OZ and OD.

reciprocals of the intercepts. Therefore intercepts are

expressed as Miller indices.

we have

Cos = OD/OA = d/(a/h) = dh/a

Similarly,

Cos = OD/OB = dk/a and Cos = OD/OC = dl/a

Cos 2 +Cos 2 + Cos 2 = 1

d2(h2 + k2 + l2) = a2

or

%

& '( ')

5. Mention the various defects in a crystal lattice and explain them with suitable diagrams.

The different types of crystal defects are

zero-dimensional or point defects

one-dimensional or line defects (dislocation)

two-dimensional or planar defects

three-dimensional or volume defects

a) Point defects

Vacancy atom is missing, may be created by

local disturbances during the crystal growth

atomic arrangements in an existing crystal

plastic deformation, rapid cooling

bombardment with energetic particles

between surrounding atoms. It can be introduced by irradiation

Schottky imperfection It arises due to two oppositely charged ions missing form an

ionic crystal i.e a cation-anion divacancy

Frenkel imperfection Occurs when a cation moves into an interstitial site, and a cation

vacancy is created. A vacancy-interstitialcy pair is produced. The presence of these

defects in ionic crystals increases their electrical conductivity.

Line defects in crystalline solids are defects that cause lattice distortion centered around a

line formed by plastic deformation, vacancy condensation, and atomic mismatch. There are two

types of dislocations

Edge dislocation It is created by the insertion of an extra half plane of atoms above

slip or Burgers vector is perpendicular to the edge dislocation line. It causes a region of

compressive strain where the extra half plane is, region of tensile strain below the extra

half plane

perfect crystal that have been separated by a cutting a plane. The slip vector is parallel to

the dislocation line most dislocations are of the mixed type

c) Planar defects

External surface It is the most common type of planar defect. The atoms on the

surface are bonded to other atoms only on one side, the higher energy associated with

these atoms makes the surface susceptible to reaction

Grain boundaries It is a narrow region between two grains of about 2~5 atomic diameters in

width and a region of atomic mismatch between adjacent grains the higher energy of grain

boundaries and more open structure make them more favorable for nucleation and growth of

precipitates

Twin or twin boundary A Twin Boundary happens when the crystals on either side of a plane

are mirror images of each other. The boundary between the twinned crystals will be a single plane

of atoms. There is no region of disorder and the boundary atoms can be viewed as belonging to

the crystal structures of both twins. Twins are either grown-in during crystallisation, or the result

of mechanical or

thermal work.

Tilt boundary is a special type of small angle grain boundary: Tilt Boundary is defined by an

array of edge dislocations that are perpendicular to the angle of misorientation, .

Twist boundary - the boundary region consisting of arrays of screw dislocations (consider joint

of two halves of a cube and twist an angle around the cross section normal) misorientation angle

is generally < 100 small-angle boundaries are regions of high energy and tend to strengthen a

metal.

A stacking fault is a one or two layer interruption in the stacking sequence of atom planes.

Stacking faults occur in a number of crystal structures, but it is easiest to see how they occur in

close packed structures. For example, it is know from a previous discussion that face centered

cubic (fcc) structures differ from hexagonal close packed (hcp) structures only in their stacking

order. For hcp and fcc structures, the first two layers arrange themselves identically, and are said

to have an AB arrangement. If the third layer is placed so that its atoms are directly above those

of the first (A) layer, the stacking will be ABA. This is the hcp structure, and it continues

ABABABAB. However it is possible for the third layer atoms to arrange themselves so that they

are in line with the first layer to produce an ABC arrangement which is that of the fcc structure.

So, if the hcp structure is going along as ABABAB and suddenly switches to ABABABCABAB,

there is a stacking fault present.

Alternately, in the fcc arrangement the pattern is ABCABCABC. A stacking fault in an fcc

structure would appear as one of the C planes missing. In other words the pattern would become

ABCABCAB_ABCABC.

immediately

ly but continues over some number of atomic

spacings, it will produce a second stacking fault that is the twin of the first one. For example if

the stacking pattern is ABABABAB but switches to ABCABCABC for a period of time before

switching back to ABABABA

ABABABAB, B, a pair of twin stacking faults is produced. The red region in the

stacking sequence that goes ABCABCACBACBABCABC is the twin plane and the twin

boundaries are the A planes on each end of the highlighted region.

d) Volume defects

They are a cluster of point defects join to form a three

three-dimensional

dimensional void or a pore a cluster of

impurity atoms join to form a three

three-dimensional

dimensional precipitate the size from a few nm to cm.

cm

Pores - can greatly affect optical, thermal, mechanical properties

Cracks - can greatly affect

ect mechanical properties

Foreign inclusions - can greatly affect electrical, mechanical, optical properties

Burgers vector

The Burgers vector is a precise statement of the magnitude and direction of shear that a

dislocation produces. It is defined by means of a circuit around the dislocation on any surface which

intersects the dislocation. Burgers vvector closes gap in Burgers Circuit. Burgers circuit

ircuit would close in a

perfect Crystal. The Burgers vector of an edge dislocation is normal to the dislocation. The slip or glide

plane is defined by the Burgers vector and the dislocation line. The Burgers vector is normal to an edge

but parallel to a screw dislocation.

A change in temperature or pressure, if not accompanied by melting or vaporization, may cause a

solid to change its internal arrangement of atoms.

Polymorphism is a physical phenomenon where a material may have more than one crystal

structure. A material that shows polymorphism exists in more than one type of space lattice in the solid

state.

If the change in structure is reversible, then the polymorphic change is known as allotropy.

The prevailing crystal structure depends on both the temperature and the external pressure.

Allotropy is a physical phenomenon by which an element can have more than one structure and in all

structures there is no change in the chemical properties but there are change in the physical properties.

Examples

1. In the cobalt, at ordinary temperatures it has HCP structure. But when heated above 477 oC, its

structure changes into FCC structure.

2. Iron which exists at room temperature as - iron. It has BCC structure and it is a magnetic material.

When heated above 910 oC, its crystal structure changes to FCC and then it is called -iron which is a

non-magnetic material. On further heating to above 1400 oC, it reverts to BCC with -iron structure and at

1539oC it melts.

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