Material Science Module - 1 Slides (FA00178) PDF

MS – Module I
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Classification of Materials
Three basic groups of solid engineering materials based on atomic
bonds and structures:
* Metals
* Ceramics
* Polymers
Classification can also be done based on either properties

(mechanical, electrical, optical), areas of applications (structures,
machines, devices). Further we can subdivide these groups.
According to the present engineering needs:
Composites, Semiconductors, Biomaterials

Metals
* Characteristics are owed to non-localized electrons (metallic
bond between atoms) i.e. electrons are not bound to a
particular atom.
* They are characterized by their high thermal and electrical
conductivities.
* They are opaque, can be polished to high lustre. The opacity
and reflectivity of a metal arise from the response of the
unbound electrons to electromagnetic vibrations at light
frequencies.
* Relatively heavier, strong, yet deformable.
E.g.: Steel, Aluminium, Brass, Bronze, Lead, Titanium, etc.

Ceramics
* They contain both metallic and nonmetallic elements.
* Characterized by their higher resistance to high temperatures
and harsh environments than metals and polymers.
* Typically good insulators to passage of both heat and
electricity.
* Less dense than most metals and alloys.
* They are harder and stiffer, but brittle in nature.
* They are mostly oxides, nitrides, and carbides of metals.
* Wide range: traditional (clay, silicate glass, cement) to
advanced (carbides, pure oxides, non-silicate glasses).
E.g.: Glass, Porcelain, Minerals, etc.

Polymers
* Commercially called plastics; noted for their low density,
flexibility and use as insulators.
* Mostly are of organic compounds i.e. based on carbon,
oxygen and other nonmetallic elements.
* Consists large molecular structures bonded by covalent and
van der Waals forces.
* They decompose at relatively moderate temperatures (100-
400 C).
* Application: packaging, textiles, biomedical devices, optical
devices, household items, toys, etc.
E.g.: Nylon, Teflon, Rubber, Polyester, etc.

Crystal Structures
* All solid materials are made of atoms/molecules, which are
arranged in specific order in some materials, called crystalline
solids. Otherwise non-crystalline or amorphous solids.
* Groups of atoms/molecules specifically arranged – crystal.
* Lattice is used to represent a three-dimensional periodic array

of points coinciding with atom positions.
* Unit cell is smallest repeatable entity that can be used to

completely represent a crystal structure. It is the building
block of crystal structure.

Crystal Structures
Fundamental Concepts
• Atoms self-organize in crystals, most of the time. The crystalline lattice, is a
periodic array of the atoms. When the solid is not crystalline, it is called
amorphous. Examples of crystalline solids are metals, diamond and other
precious stones, ice, graphite. Examples of amorphous solids are glass,
amorphous carbon (a-C), amorphous Si, most plastics
• To discuss crystalline structures it is useful to consider atoms as being hard
spheres, with well-defined radii. In this scheme, the shortest distance between
two like atoms is one diameter.

Unit Cell
It is characterized by:
* Type of atom and their radii, R
* Cell dimensions (Lattice spacing a, b and c) in terms of R and
* A gle etwee the a is α, β, γ
* a*, b*, c* - latti e dista es i re ipro al latti e , α*, β*, γ* -
angles in reciprocal lattice
* Number of atoms per unit cell, n
* Coordination number (CN)– closest neighbors to an atom
* Atomic packing factor, APF
Most common unit cells – Face-centered cubic, Bodycentered
cubic and Hexagonal.
• The unit cell is the smallest structure that repeats itself by translation through
the crystal. We construct these symmetrical units with the hard spheres
• The most common types of unit cells are the faced-centered cubic (FCC), the
body-centered cubic (FCC) and the hexagonal close-packed (HCP). Other types
exist, particularly among minerals. The simple cube (SC) is often used for
didactical purpose, no material has this structure.
Important properties of the unit cells are
•The type of atoms and their radii R.
•cell dimensions (side a in cubic cells, side of base a and height c in HCP) in terms
of R.
•n, number of atoms per unit cell. For an atom that is shared with m adjacent unit
cells, we only count a fraction of the atom, 1/m.
•CN, the coordination number, which is the number of closest neighbors to which
an atom is bonded.
•APF, the atomic packing factor, which is the fraction of the volume of the cell
actually occupied by the hard spheres. APF = Sum of atomic volumes/Volume of
cell. Unit Cell n CN a/R APF
SC 1 6 2 0.52
BCC 2 8 4 3 0.68
FCC 4 12 2 2 0.74
HCP 6 12 0.74

Types of Unit cells

Body Centred Cubic(BCC)
• Body-Centered Cubic (BCC) Structure.
The body-centered cubic unit cell has atoms
at each of the eight corners of a cube (like
the cubic unit cell) plus one atom in the center
of the cube (left image below). Each of the
corner atoms is the corner of another cube so
the corner atoms are shared among eight unit
cells.

BCC
Thus, in a BCC cell, we have:

•8 corners × 1/8 per corner atom = 8 × 1/8 =
1 atom
•1 body center atom = 1 × 1 = 1 atom
Therefore, the total number of atoms present
per unit cell = 2 atoms.

Face-centered Cubic Unit Cell (FCC)
• A FCC unit cell contains atoms at all the corners of the crystal lattice and at the
center of all the faces of the cube. The atom present at the face-center is shared
between 2 adjacent unit cells and only 1/2 of each atom belongs to an individual
cell.
• Thus, in a face-centered cubic unit cell, we have:
• 8 corners × 1/8 per corner atom = 8 × 1/8 = 1 atom
• b) 6 face-centered atoms × 1/2 atom per unit cell = 3 atoms
• Therefore, the total number of atoms in a unit cell = 4 atoms.

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
• neighbors.
Similarly, in a plane, which lies just below this corner

• atom it has yet four more face centered atoms as its
• nearest neighbors.

Therefore the number of nearest neighbours i.e., co-
ordination
• number for FCC unit cell = 4+4+4 = 12
• ATOMIC RADIUS (R)

Consider the figure 4.25(c) From the figure, AB = AC
= ‘a’
• and AC = 4r.
• From the triangle ABC,

• AC2 = AB2 + BC2
• AC2 = a2 + a2
• AC2 = 2a2
• AC = 2a
• i.e. 4r = 2a
• Therefore atomic radius = 2a
4
• ATOMIC PACKING FACTOR (APF)

• v
• APF = V

• v = 4  r3
• V = a3
4  4r 3
• APF = 3a 3
2a
• Substituting r = 4 , we get,
•  2a 
4  4 
3

• APF = 3a 3
 4 

APF =  = 0.74
3 2
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

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.

• CO-ORDINATION NUMBER (CN)
The face centered atom touches 6 corner atoms in its

• plane.
The middle layer has 3 atoms.
There are three more atoms, which are in the middle
• layer of the unit cell.
Therefore the total number of nearest neighbours is
• 6+3+3=12.

• ATOMIC RADIUS (R)

Consider any two corner atoms.
Each and every corner atom touches each
other.
• Therefore a = 2r.
• i.e., The atomic radius, r = a/2

• ATOMIC PACKING FACTOR (APF)
• APF =
• v = 6  4/3 r3
• Substitute r = ,
• v = 6  4/3 
• v = a3

a
O
30 
A
30  A
X

AB = AC = BO = ‘a’. CX = 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 OBO
O ' OB  30

cos30º = OO ' OO '


BO a
•  OO = a cos 30º = a 3

2
Now, substituting the value of OO,
Area of the base = 6 1  a  3 a

• 2 2
• = 3 3a 2
2
V = Area of the base × height

• V = 3 3a 2 c
2
 APF = v  a 3

V 3 3 a2 c
= 2 a 3
2
3 3a 2 c
  APF = 2 a
3 3 c

HEXAGONAL CLOSED PACKED
STRUCTURE
• In the triangle ABA,
A ' AB  30
AA '
• Cos 30º =
AB
•
3
 AA = AB cos 30º = a
2
2 2 3
• But AX = AA = a
3 3 2
a
• i.e. AX =
3

STRUCTURE
• In the triangle AXC,
• AC2 = AX2 + CX2

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

STRUCTURE
2 3
• APF = 3 3 8
2 3
• = 3 3 2 2

 0.74
•  APF = 3 2
• Packing Fraction =74%

X-Ray Crystallography

X-Ray Crystallography
• X-ray crystallography is a technique used for
determining the atomic and molecular
structure of a crystal, in which the crystalline
atoms cause a beam of incident X-rays to
diffract into many specific directions.

Miller Indices
* A system of notation of planes within a crystal of space
lattice. They are required to identify particular direction(s)
or plane(s) to characterize the arrangement of atoms in a
unit cell.
* They are based on the intercepts of plane with the three
crystal axes i.e edges of the unit cell.
* The intercepts are measured in terms of the edge
lengths or dimensions of the unit cell which are unit
distances from the origin along three axes.

Procedure for finding Miller Indices
1) Find the intercepts of the plane along the axes x,y,z(The
intercepts are measured as intercepts of the fundamental
vector) 4,2,3
2) Take reciprocals of the dimensions. 1/4,1/2,1/3
3) Convert into smallest integers in the same ratio 3,6,4
4)Enclose in parentheses (3,6,4)

Miller Indices - Plane
The following procedure is adopted for sketching any
direction:
1) First of all sketch the plane with the given Miller
Indices.
2) Now through the origin, draw a line normal to the
sketched plane, which will give the required direction.

Miller Indices - Example

Miller Indices – Features
* If a plane is parallel to an axis, its intercept is at infinity and
its Miller index will be zero
* All parallel equidistant planes have same Miller Indices, thus Miller
Indices define a set of parallel planes
* A plane parallel to one of the coordinate axes has an intercept of
infinity.
* A plane passing through the origin is defined in terms of a parallel
plane having non zero intercepts.
* Multiplying or dividing a Miller index by constant has no
effect on the orientation of the plane
* When the integers used in the Miller indices contain more
than one digit, the indices must be separated by commas. E.g.:
(3,10,13)
Miller Indices – Features
* The normal to the plane with indices (hkl) is the direction [hkl]
* For negative intercepts use bar over the number to represent
negative numbers.
* By changing the signs of all the indices of crystal direction, we
obtain antiparallel or opposite direction.
* The smaller the Miller index, more nearly parallel the plane
to that axis, and vice versa
* The plane (hkl) is parallel to the line [uvw] if hu+kv+lw=0

Miller Indices
Given Miller Indices, how to draw the plane:
1) Find the reciprocal of the given Miller Indices. These
reciprocals give the intercepts made by the plane on
X,Y and Z axes respectively.
2) Draw the cube and select a proper origin and show X,Y
and Z axes respectively.
3) With respect to origin mark these intercepts and join
through straight lines. The plane obtained is the
required plane.

Point Defects
Point defects are of zero-dimensional i.e. atomic disorder
is restricted to point-like regions.

Point defects – Contd.

Line Defects
* Line defects or Dislocations are abrupt change in atomic
order along a line.
* They occur if an incomplete plane inserted between perfect
planes of atoms or when vacancies are aligned in a line.
* A dislocation is the defect responsible for the phenomenon
of slip, by which most metals deform plastically.
* Dislocations occur in high densities (108-1010 m-2 ), and are
intimately connected to almost all mechanical properties
which are in fact structure-sensitive.
* Dislocation form during plastic deformation, solidification
or due to thermal stresses arising from rapid cooling.

Line Defects
It will have regions of compressive and tensile stresses on
either side of the plane containing dislocation.

Screw Dislocation
* It is also called as Burger’s dislocation.
* It will have regions of shear stress around the dislocation
line

Surface Defects
* An interfacial defect is a 2-D imperfection in crystalline
solids, and have different crystallographic orientations on
either side of it.
* Region of distortion is about few atomic distances.
* They usually arise from clustering of line defects into a
plane.
* These imperfections are not thermodynamically stable, but
meta-stable in nature.
E.g.: External surface, Grain boundaries, Stacking faults,
Twin boundaries, Dislocations and Phase boundaries.

Grain Boundaries

Twin boundaries

Volume Defects
* Volume defects are three-dimensional in nature.
* These defects are introduced, usually, during processing
and fabrication operations like casting, forming etc.
E.g.: Pores, Cracks, Foreign particles
* These defects act like stress raisers, thus deleterious to
mechanical properties of parent solids.
* In some instances, foreign particles are added to strengthen
the solid – dispersion hardening. Particles added are
hindrances to movement of dislocations which have to cut
through or bypass the particles thus increasing the strength.

Mechanisms of plastic deformation in metals
• Two prominent mechanisms of plastic

deformation, namely slip and twinning .
• •Slip is the prominent mechanism of plastic
deformation in metals. It involves sliding of blocks
of crystal over one other along definite
crystallographic planes, called slip planes.
• •it is a alogous to a de k of ards whe it is
pushed from one end. Slip occurs when shear
stress applied exceeds a critical value.
Mechanisms of plastic deformation in
metals
• During slip each atom usually moves same integral number

of atomic distances along the slip plane producing a step,
but the orientation of the crystal remains the same.
• •Ge erall slip pla e is the pla e of greatest ato i
density, and the slip direction is the close packed direction
within the slip plane.
• Twining :
• Portion of crystal takes up an orientation that is related to
the orientation of the rest of the untwined lattice in a
definite, symmetrical way.

metals
• The twinned portion of the crystal is a mirror

image of the parent crystal.
• •The pla e of s etr is alled twi i g
plane.
• •The i porta t role of twi i g i plasti
deformation is that it causes changes in plane
orientation so that further slip can occur.
metals

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MS – Module I

Downloaded From https://www.amityhub.com

Classification can also be done based on either properties

According to the present engineering needs:

Composites, Semiconductors, Biomaterials

Downloaded From https://www.amityhub.com

Downloaded From https://www.amityhub.com

Downloaded From https://www.amityhub.com

Downloaded From https://www.amityhub.com

* Groups of atoms/molecules specifically arranged – crystal.

* Lattice is used to represent a three-dimensional periodic array

* Unit cell is smallest repeatable entity that can be used to

Downloaded From https://www.amityhub.com

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Thus, in a BCC cell, we have:

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

Similarly, in a plane, which lies just below this corner

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• ATOMIC RADIUS (R)

• From the triangle ABC,

• ATOMIC PACKING FACTOR (APF)

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It consists of three layers of atoms.

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• CO-ORDINATION NUMBER (CN)

The face centered atom touches 6 corner atoms in its

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• ATOMIC RADIUS (R)

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• ATOMIC PACKING FACTOR (APF)

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AB = AC = BO = ‘a’. CX = where c  height of the

Area of the base = 6  1/2  a  OO

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cos30º = OO ' OO '

•  OO = a cos 30º = a 3

Now, substituting the value of OO,

Area of the base = 6 1  a  3 a

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• AC2 = AX2 + CX2

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• Packing Fraction =74%

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