Material science & Metallurgy (MME2104)

INTRODUCTION AND CRYSTAL

STRUCTURE

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 Introduction
• Materials: Variety, Refers to solids.

• Science refers to Scientific approach for property

alterations, evaluation.

• Metallurgy refers to material properties behavior w. r. t. :

 Mechanical-Strength
 Chemical-Acidity/Corrosion
 Electrical- Conductivity
 Physical- Shape/ Size, density
 Thermal- thermal expansion
 Optical Properties- Ref. index

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• Material Science:- Studies correlations between
the compositions, structures and properties of
materials.
• Metallurgy:- Science and technology of metals.
Metallurgy deals exclusively with the study of
metals and alloys, their occurrences and behavior.
It is divided into two large groups:
• Process or Extractive Metallurgy
• Physical Metallurgy

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Types of materials
• Naturally available- Wood, Sand, Granite, Diamond
• Ferrous Metals & Alloys- Iron, Cast Iron, Steel
• Nonferrous Metals & Alloys- Aluminium, Silver,
Gold, Brasse, Bronze.
• Ceramics - MgO, ZnO, SiC, SiO2,Glasses
• Organic Polymer - PVC, rubber
• Super Alloys- Ni, Cr, Ti base
• Composites - FRP, Plywood
• Metal and Ceramics- RCC, MMCs
• Plastics- Thermoplastics, Thermosetting

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 Crystal Structure
• Solids may be classified as crystalline, amorphous
or a combination of the two.
• Crystalline solids: Solids with regular, repetitive
arrangement of atoms in three dimensions. Ex.- Gold,
Silver, Iron.

• Amorphous solids: Arrangement of atoms in three

dimensions is not regular and not repetitive & the
pattern breaks at different planes. Ex.- Glass,
plastics.
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 Comparison between the features of crystalline &
amorphous solids:

Crystalline solids Amorphous solids

The basic structural unit is
a crystal.
Number of crystals come
together to form a
crystalline solid.
Each crystal contains
number of repetitive blocks
called unit cells which are
neatly arranged in a
symmetrical order.
The basic structural unit is a
molecule.
Chains of molecules come
together to form an
amorphous solid.
Chains of molecules are
random within the solid and
occur in no particular order.
They are irregular and lack
symmetry.
6
Density of crystalline solid Density of amorphous solid
is generally high. is generally low.
Stable structure. Structure is unstable.
Generally responds heat Response to heat
treatment treatment is poor
e.g. metals, alloys,
e.g. glass, polymer,
Ceramic compounds and
elastomer, etc.
many oxides
 Space lattice, unit cell & lattice points
Space lattice

• Space lattice : an infinite array Unit cell Lattice

points
of points in three dimensions in
which every point has
surroundings or environment
identical to that of other points
in the array.

Space lattice, unit cell & lattice points

Unit Cell: The smallest unit of the space lattice

(crystal) which exhibits full symmetry of the crystal is
called a unit cell.
• The crystal can be built up by repetition of the unit
cell in three dimensions.
 Representation of unit cell
• Crystallographic Axes: Z

R
The three axes OP, OQ &
OR c

 O b Q
Y

• Interfacial angles: P
a 

QOR = , POR =  & X

POQ = 

• Primitives (axial lengths)

or characteristic
intercepts:
The intercepts or edges ‘a’,
‘b’ & ‘c’ of the unit cell along
the crystallographic axes Fig.: Unit cell lattice
parameters
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 Bravais lattices/Crystal structures- 14 types,7 groups
Sl. Interfacial
Crystal system Type of Unit Cell Intercepts
No. angles
Simple, body centered, face
1. Cubic a=b=c  =  =  = 90o
centered (3 types)
Simple, body centered (2
2. Tetragonal a=bc  =  =  = 90o
types)
Simple, base centered, body
3. Orthorhombic centered, face centered (4 abc  =  =  = 90o
types)
Rhombohedral
4. Simple (1 type) a=b=c  =  =   90o
(or trigonal)
 =  = 90o,
5. Hexagonal Simple (1 type) a=bc
 = 120o
Simple, base centered (2
6. Monoclinic abc  =  = 90o  
types)
7. Triclinic Simple (1 type) abc       90o
Total 7 crystal
Total 14 types of unit cells
systems
Pictorial representation of space lattices/unit cell
Types of Unit Cell
SIMPLE CUBIC (SC)

Effective number of atoms per unit cell for SCC

• The contribution of each corner atom per unit cell is
1/8th(one-eighth)
• Therefore, the effective number of atoms per unit cell
may be calculated as follows:
• Contribution of 8 corner atoms/unit cell = 8 × 1/8 = 1
 Effective no. of atoms/unit cell of SCC = 1 atom
EX.: Polonium
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Body centered cubic (BCC)

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 Effective number of atoms per unit cell - BCC
• The contribution of each corner atom per unit cell is
1/8th (one-eighth) and that of body centered atom is 1
(one).

• The effective number of atoms per unit cell may be

calculated as follows:
Contribution of 8 corner = 8 × 1/8 = 1 & 1 body
centered atoms/unit cell is = 1 × 1=1

Effective no. of atoms/unit cell of BCC 1+1= 2

atoms.
• Examples for BCC crystal structure are: Cr,
-Fe, -Fe, Mo, V, Na, Li, Be, W, -brass, etc.
 Face centered cubic (FCC)

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 Effective number of atoms per unit cell for FCC

The contribution of each face centered atom per unit cell

is ½ (half).

Effective number of atoms per unit cell may be

calculated as: Contribution of 8 corner atoms/unit cell =
8 × 1/8 = 1 and contribution of 6 face centered atom/unit
cell = 6 × 1/2 = 3.
 Effective no. of atoms/unit cell of FCC is 1+3= 4
atoms
So FCC structure is more densely packed than BCC
structure.
Examples :-Al, Ni, Cu, Au, Ag, Pb, Pt, -Fe, -Sn, -
brass etc.

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 Hexagonal close packed (HCP)

Basic unit cell is a hexagonal prism. 12 corner atoms. At

the center of each hexagonal basal plane a face
centered atom is present, In addition to these, there are
3 atoms lying inside at mid height.

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 Effective number of atoms per unit cell for HCP
Contribution of 12 corner atoms/unit cell 12 × 1/6 = 2

Contribution of 2 face centered atom/unit cell

= 2 × 1/2 = 1

Contribution of 3 internal atoms/unit cell =3×1 =3

 Effective no. of atoms/unit cell of HCP is 6

atoms
• This indicates that HCP structure is more densely
packed than BCC structure.
• Examples:-Mg, Zn, Be, Cd, Co, graphite, etc.

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Derivation of ‘c = 1.633a’

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 Triangle AOD is right-angled at D.
AD = a/2,
 DAO = 30o.
a
AD
cos 300   2
AO AO
a a
2 2 a
i.e., AO  0
 
cos 30 3 3
2
Triangle AOQ right-angled at O
AQ 2  AO 2  OQ 2
2 2
c  a 
i.e., a     
2

2  3
8
c2 2 1 22
 a 1    a  
c  a  1.633a
4  3 3 3 20
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 COORDINATION NUMBER
• The number of nearest surrounding equidistant
atoms with respect to a given atom of the unit cell.
• Higher the coordination number closer is the
packing.

Coordination number: SC=6

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 Coordination number for BCC unit cell

In BCC unit cell the smallest distance

between atoms is = √3a/2. Any given
atom in the unit cell has eight
neighboring atoms spaced at this
distance, and therefore the Atom considered
coordination number is 8.
Coordination number for FCC unit cell:
In FCC unit cell the smallest distance
between atoms is √2a/2 . Any given atom
in the unit cell has twelve neighboring
atoms spaced at this distance, and
therefore the coordination number is 12

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 Coordination number for HCP unit cell

In HCP unit cell the smallest distance between atoms is

‘a’. Any given atom in the unit cell has twelve
neighboring atoms spaced at this distance
(6 corner atoms + 3 atoms above + 3 atoms below),
and therefore the coordination number is12.

Considered atom

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 Atomic Packing Factor (APF) or efficiency()
It is the measure of percentage amount of volume
inside a unit cell that has been occupied by the
effective number of atoms of that unit cell.
It is given by the percentage ratio of total volume of
the effective number of atoms per unit cell to the
volume of the unit cell.

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 Volume of Effective number of atoms per unit cell
APF or   100
Volume of the unit cell
N  Volume of a spherical atom
 100
Volume of the unit cell
 4 r 3 
N  
  3  100
V
where, N = Effective number of atoms per unit cell,
r = Radius of the spherical atom
V = Volume of the unit cell,
The APF gives a measure of the space filled
(density of packing) by the atoms inside the unit cell.
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 Atomic packing factor for BCC unit cell
The relationship between ‘a’ and the atomic
radius ‘r’ can be found by considering the atomic
arrangement on one solid diagonal of a BCC unit cell as
shown in fig.
Triangle XPY is right-angled at P.
a2 + a2 = (XY)2
2a2 = (XY)2 r
Z

Triangle XYZ is right-angled at Y r a

with hypotenuse, r
Y
2 2
XZ = 4r ; (XY) + (YZ) = (XZ) 2 r
a
X P
2 2
2a + a = (4r) 2 ;
4r
3a = 16r  a 
2 2 a

3
Effective number of atoms = 2 per unit cell
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  4 r 3 
N BCC   
 BCC   3   100
V
 4 r 3 
N BCC   
  3   100
a3
 4 r 3 
2 
 3   100  8 r 3
3 3
 3
 3
 100
 4r  3 64 r
 
 3 
 68.02%
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 Atomic packing factor for FCC unit cell
Relationship between ‘a’ and ‘r’  4 r 3 
can be found by considering one N FCC   
face of a FCC unit cell as shown  FCC   3 
100
V
 
in fig. ; a2 + a2 = (4r)2 4r
2
2a = 16r 2  a  2 2 r   4 r 3

2 N FCC   
 4 r 3    3  100
4  3
 3  16 r 2 2
3 a
 3
100   3
100
 4r  3 64 r
  r
 2  r
 74.04% r
a

r
Effective number of atoms,
NFCC = 4 per unit cell a

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 Atomic packing factor for HCP unit cell
Volume of the hexagonal unit cell, V = Area of the
hexagonal plane × height. Plane can be divided into six
equilateral triangles as shown in fig.
R
Then, area of the hexagon a
h
= 6 × area of triangle PQR P a Q
Area of HCP basal
plane
a 3
Altitude of the triangle PQR, h = tan 60o × a/2 =
2
2

Area of triangle PQR = ½ × a × h = ½ × a ×a 3 = a

4
3
2
2 3 3a 2
Area of the hexagonal basal plane = 6 × a 3 = 2
4
Volume of the hexagonal unit cell, V = Area of the hexagonal basal
plane × height, Height of HCP unit cell,
8 Note: In the exam., derivation C=1.633a
ca  1.633a
3 is a must.
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 3 3a 2 × 8 =
V= a 3 2a 3
2 3
It may be observed that, a = 2r
 4 r 3 
N HCP   
 HCP   3   100
V
 4 r 3 
N HCP   
  3   100
3 2a 3
 4 r 3 
6 
 3  24 r 3
1
  100    100
3 2  (2r ) 3
3 24 2 r 3

 74.05%
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 Crystallographic Planes and Directions –
Miller Indices
• A set of integers(whole numbers) used to represent
crystallographic planes and directions is known as
Miller indices.

• A directional line which is used to indicate a direction

of slip with in the crystal.

• A crystallographic direction is basically a vector

between two points in the crystal. Any direction can
be defined by following a simple procedure.

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 Notation of crystallographic directions:

• Directions are enclosed in square brackets.

• Negative directions are represented by putting a bar
above the appropriate integer, e.g. is the
opposite direction to [111].
• The choice of negative directions is arbitrary but it is
essential to be consistent.

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Find the Miller indices for the vector shown in the
unit cell where, a=b=c.
Step 1: The given vector is passing through the origin of the
coordinate system.
Step 2: Take the intercepts of the vector on the X, Y & Z axes.
Step 3: Since a=b=c, the intercepts
will be: ½, 1 & 0. Multiplying
throughout by 2 and enclosing
within square brackets we get,
[120] to be the direction indices of
the given vector.

Intercept on X axis Intercept on Y axis Intercept on Z axis

a/2 b 0
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Few examples of Crystallographic directions

(000)

(000)
(000)

(000)

(000)
(000)

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 Crystallographic Planes

•The planes along which the atoms are arranged is

known as crystallographic planes.

Notation of crystallographic planes

• Planes are enclosed in round brackets (parenthesis).
(111) is the plane.
• The plane obtained by negative intercept is
represented by (012) , where Y intercept is negative.

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 Miller indices for crystallographic plane
Intercep Intercep
Intercept
Find the Miller indices for the t on X t on Y
on Z axis
plane shown in fig.1. where, axis axis
a=b=c.  -b c/2
Note: Plane must not pass through  -1 1/2
the origin
Fig.1

(OOO)

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 Miller indices for crystallographic plane

Step 1: Since plane passes through the origin, shift it to

the adjacent unit cell as shown in fig.(b).
Step 2: Find the intercepts of the plane with the X, Y &
Z axes:
Step 3: Take the reciprocals of the intercepts we get: 0,
-1 & 2
Step 4: Enclose the indices in round brackets
(parenthesis). So Miller Indices is of the plane is (012) .
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 Miller indices for Crystallographic planes

(000)
(000)

(000)

(000) (000)
(000)

Home work: (001), (010), (121), (246), (426), (-4 -6 8)

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 Examples
1. A crystal makes intercepts 3, 2 and 1 on the
crystal aces x, y, z. Find out its miller indices. Show
the crystal plane.
Intercepts of the plane x=3, y=2 and z=1; Reciprocals of
the intercepts 1/3, 1/2 & 1/1 ; Convert into smallest
possible integers by maintaining the same ratio ; 1/3 X6,
y 1/2 X6 & 1/1 x6 that is =2 3 6

Enclose in a bracket 2 (2 3 6)
(2 3 6) is the Miller
o x
Indices.
1 3

z
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 Relationship between crystallographic
planes & directions
• Conventionally, a direction is
expressed by a vector normal to
the plane(of same indices) under
consideration.

• For example, the miller indices

for a plane perpendicular to X
axis is (100) and the direction of
same indices [100] is a vector
normal to the plane (100).

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 Crystal imperfections / Defects
Types of defects:
The main types of crystal defects (imperfections) are:
1. Point Imperfections (Zero Dimensional Defects)
2. Line or Linear Imperfections (One Dimensional
Defects)
3. Surface or Plane Imperfections (Two Dimensional
Defects)
4. Volume Imperfections(Three Dimensional Defects)

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 Point Imperfections include
Vacancy Defect –
lattice points at which atoms are absent.
Interstitial Defect – presence of extra atom
in between regular lattice points.

Substitutional / Impurity
defect:
If a foreign atom substitutes a
Presence of extra atom

parent atom in the regular

lattice structure

Interstitial

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 Ionic defects
Schottky Defect: Cations Anions

• Occurs in ionic crystals. Miss Missi

• Pair of ionic vacancy (cat ion ing

Cati
ng
Anio
on n
& anion) in an ionic crystal. Pair of
vacancy
Frenkel Defect:
•Formed when cat ion displaces Schotty’s Defect in an ionic crystal

from its regular location to an

interstitial location. Cations Anions

• Usually, the cat ions being the

Initial
Disp position
lace of
displace
smaller sized ions, are the ones d
Cati
on
d Cation

which are displaced to the

Pair of vacancy
interstitial position. and interstitials
Frenkel’s Defect in an ionic
crystal

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 Linear Imperfections or Line Defects or
Dislocations
The Line/Linear defects in crystalline solids that result
from lattice distortion centered about a line is called
dislocation.

Dislocations are of two types:

Edge Dislocation

Screw Dislocation

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 Edge Dislocation
An edge dislocation in its cross section is essentially a
localized distortion of the crystal lattice due to the
presence of an extra half plane of atoms. Dislocations
occur when an extra incomplete plane is formed. The
dislocation line is at the end of the plane.
Dislocation movement in slip plane
 Screw dislocation Fig.: Screw
dislocation.
Screw Dislocation line
Localized distortion of the crystal lattice
Ө͝ such that the atomic planes are bent into
a helical surface about a central
distortion line.
If the movement is around the center of distortion so produced,
the linear movement parallel to the line of distortion is by one inter
atomic distance. Similar to screw moving forward or backward by
a distance equal to its pitch when turned through 360o. This center
line of distortion is ‘Screw Dislocation Line’.
There is angular displacement (Ө) of one part of the crystal with
respect to other so that atomic planes seems to wound about a
line in the form of helix (screw thread).
 Burger’s Circuit & Burger’s Vector
The direction and magnitude of permanent
deformation (by slip) in any dislocation is given by
the Burger’s Vector.
Figure 2.26(b) shows the Burger’s circuit A-B-C-D-E
drawn around a region of edge dislocation. Trying to
maintain equal number of horizontal and vertical
interatomic movements (vectors) on the opposite arms
of the Burger’s circuit, results in the non-closure of the
circuit. This indicates that the region of the crystal where
the circuit is drawn possesses a dislocation. An extra
inter atomic movement E-A, directed from E to A is
required to complete the circuit. The length of EA gives
the magnitude of Burger’s Vector and the direction from
E to A gives the direction of the Burger’s Vector. It can
be clearly noted in figure 2.26(b) that the Burger’s
Vector is perpendicular to the edge dislocation line.
Figure 2.26(c) shows the
Burger’s circuit drawn around
Screw
a region of screw dislocation. Dislocation line
The circuit is incomplete in
between Q & P. It can be
clearly noted that for the
Burger’s Circuit to close, a
Burger’s Vector from Q to P or
must be drawn. Also it can be
noted that the Burger’s
Vector is parallel to the
screw dislocation line. Figure 2.26(c)