MATERIAL SCIENCE

MODULE-1
TOPICS -
1. Introduction : Historical perspective, importance of materials.
2. Fundamentals Of crystal Structure, Crystal lattice: BCC, FCC and HCP,
Concept of unit cell, space lattice
3. Atomic packing factor and Density Miller indices.
4. Xray crystallography techniques. Crystallography and Imperfections::-
Defects & Dislocations ,
5. Mechanism of Plastic Deformation : by twinning and by slip.
 Historical Perspective
Materials are so important in the development of civilization that we associate Ages with
them. In the origin of human life on Earth, the Stone Age, people used only natural materials,
like stone, clay, skins, and wood. When people found copper and how to make it harder by
alloying, the Bronze Age started about 3000 BC. The use of iron and steel, a stronger material
that gave advantage in wars started at about 1200 BC. The next big step was the discovery of a
cheap process to make steel around 1850, which enabled the railroads and the building of the
modern infrastructure of the industrial world.

1.2 Materials Science and Engineering

Understanding of how materials behave like they do, and why they differ in properties was
only possible with the atomistic understanding allowed by quantum mechanics, that first
explained atoms and then solids starting in the 1930s. The combination of physics, chemistry,
and the focus on the relationship between the properties of a material and its microstructure is
the domain of Materials Science. The development of this science allowed designing materials
and provided a knowledge base for the engineering applications (Materials Engineering).

Structure:

 At the atomic level: arrangement of atoms in different ways. (Gives different properties
for graphite than diamond both forms of carbon.)
 At the microscopic level: arrangement of small grains of material that can be identified
by microscopy. (Gives different optical properties to transparent vs. frosted glass.)

Properties are the way the material responds to the environment. For instance,
the mechanical, electrical and magnetic properties are the responses to mechanical, electrical
and magnetic forces, respectively. Other important properties are thermal (transmission of
heat, heat capacity), optical (absorption, transmission and scattering of light), and the chemical
stability in contact with the environment (like corrosion resistance).

Processing of materials is the application of heat (heat treatment), mechanical forces, etc. to
affect their microstructure and, therefore, their properties.

1.3 Why Study Materials Science and Engineering?

 To be able to select a material for a given use based on considerations of cost and
performance.
 To understand the limits of materials and the change of their properties with use.
 To be able to create a new material that will have some desirable properties.

All engineering disciplines need to know about materials. Even the most "immaterial", like
software or system engineering depend on the development of new materials, which in turn
alter the economics, like software-hardware trade-offs. Increasing applications of system
engineering are in materials manufacturing (industrial engineering) and complex
environmental systems.
1.4 Classification of Materials

Like many other things, materials are classified in groups, so that our brain can handle the
complexity. One could classify them according to structure, or properties, or use. The one that
we will use is according to the way the atoms are bound together:

Metals: valence electrons are detached from atoms, and spread in an 'electron sea' that
"glues" the ions together. Metals are usually strong, conduct electricity and heat well and are
opaque to light (shiny if polished). Examples: aluminum, steel, brass, gold.

Semiconductors: the bonding is covalent (electrons are shared between atoms). Their
electrical properties depend extremely strongly on minute proportions of contaminants. They
are opaque to visible light but transparent to the infrared. Examples: Si, Ge, GaAs.

Ceramics: atoms behave mostly like either positive or negative ions, and are bound by
Coulomb forces between them. They are usually combinations of metals or semiconductors
with oxygen, nitrogen or carbon (oxides, nitrides, and carbides). Examples: glass, porcelain,
many minerals.

Polymers: are bound by covalent forces and also by weak van der Waals forces, and usually
based on H, C and other non-metallic elements. They decompose at moderate temperatures
(100 – 400 C), and are lightweight. Other properties vary greatly. Examples: plastics (nylon,
Teflon, polyester) and rubber.

Other categories are not based on bonding. A particular microstructure

identifies composites, made of different materials in intimate contact (example: fiberglass,
concrete, wood) to achieve specific properties. Biomaterials can be any type of material that is
biocompatible and used, for instance, to replace human body parts.

1.5 Advanced Materials

Materials used in "High-Tec" applications, usually designed for maximum performance, and
normally expensive. Examples are titanium alloys for supersonic airplanes, magnetic alloys for
computer disks, special ceramics for the heat shield of the space shuttle, etc.

1.6 Modern Material's Needs

 Engine efficiency increases at high temperatures: requires high temperature structural

materials
 Use of nuclear energy requires solving problem with residues, or advances in nuclear
waste processing.
 Hypersonic flight requires materials that are light, strong and resist high temperatures.
 Optical communications require optical fibers that absorb light negligibly.
 Civil construction – materials for unbreakable windows.
 Structures: materials that are strong like metals and resist corrosion like plastics.
Fundamentals Of crystal Structure, Crystal lattice: BCC,
FCC and HCP, Concept of unit cell, space lattice:-

Space lattice
• A space lattice can be defined as a three dimensional array of points, each
of which has identical surroundings.

• If the periodicity along a line is a, then position of any point along the line
can be obtained by a simple translation, ru = ua.

• Similarly ruv= ua + vb will repeat the point along a 2D plane, where u and v
are integers.

What Is A Crystal Lattice?

In chemistry, crystals are a type of solid material composed of atoms or groups of atoms
that are arranged in a three-dimensional pattern that is very ordered. In a crystal, the
groups of atoms are repetitive at evenly spaced intervals, all maintaining their orientation
to one another. In other words, the geometric shape of a crystal is highly symmetrical.
When you see the word 'symmetrical,' think about the perfect proportion and balance of
these atoms in a crystal.
A crystal lattice is the arrangement of these atoms, or groups of atoms, in a crystal. These
atoms or groups of atoms are commonly referred to as points within a crystal lattice site.
Thus, think of a crystal lattice site as containing a series of points arranged in a specific
pattern with high symmetry. Note that these points don't tell you the position of an atom in
a crystal. They are simply points 'in space' oriented in such a way to build a lattice structure.

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.

Fundamental Concepts of crystal Structure

 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
• 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.

It is characterized by:
* Type of atom and their radii, R
* Cell dimensions (Lattice spacing a, b and c) in terms of R and
* Angle between the axis α, β, γ
* a*, b*, c* - lattice distances in reciprocal lattice , 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.

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

Bravais Lattice
• The unit vectors a, b and c are called lattice parameters.Based on their
length equality or inequality and theirorientation (the angles between
them ) a total of 7 crystal systems can be defined. With the
centering (face,base and body centering) added to these, 14 kinds of 3D
lattices, known as Bravais lattices, can be generated.
• Total six lattice parameters along the three crystal axes, and three, crystal
angles.
 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.

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., coordination
• 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

2a
Therefore atomic radius = 4

Atomic packing factor

• Atomic packing factor (APF) or packing efficiency indicates how
closely atoms are packed in a unit cell and is given by the ratio of
volume of atoms in the unit cell and volume of the unit cell.

v
APF = V
v = 4  r3

V = a3

4  4r 3
APF = 3a 3

2a
Substituting r = 4 , we get,

3
 2a 
4  4  
 4 
APF = 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

• 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) and Atomic packing factor

• Consider any two corner atoms.

• Each and every corner atom touches each other.

Therefore a = 2r.

i.e., The atomic radius, r = a/2

v = 6  4/3 r3

Substitute r = a/2 ,

v = 6  4/3 

v = a3
 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.
• Miller indices of a plane, indicated by h k l, are given by the reciprocal of
the intercepts of the plane on the three axes.
• The plane, which intersects X axis at 1 (one lattice parameter) and is
parallel to Y and Z axes, has Miller indices h = 1/1 = 1, k = 1/infinity = 0, l
= 1/infinity = 0. It is written as (hkl) =(100).
EXAMPLES-

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 – 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)
 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

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.
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.

Point Defects
Point defects are where an atom is missing or is in an irregular
place in the lattice structure. Point defects include self interstitial
atoms, interstitial impurity atoms, substitutional atoms and
vacancies.

A self interstitial atom is an extra atom that has crowded its way
into an interstitial void in the crystal structure. Self interstitial
atoms occur only in low concentrations in metals because they
distort and highly stress the tightly packed lattice structure.

A substitutional impurity atom is an atom of a different type

than the host atoms, which has replaced one of the host atoms
in the lattice. Substitutional impurity atoms are usually close in
size (within approximately 15%) to the host atom. An example of
substitutional impurity atoms is the zinc atoms in brass. In brass,
zinc atoms with a radius of 0.133 nm have replaced some of the
copper atoms, which have a radius of 0.128 nm.

Interstitial impurity atoms are much smaller than the atoms in the bulk matrix. Interstitial impurity atoms
fit into the open space between the bulk atoms of the lattice structure. An example of interstitial impurity
atoms is the carbon atoms that are added to iron to make steel. Carbon atoms, with a radius of 0.071 nm,
fit nicely in the open spaces between the larger (0.124 nm) iron atoms.

Vacancies are empty spaces where an atom should be, but is missing. They are common, especially at high
temperatures when atoms are frequently and randomly change their positions leaving behind empty
lattice sites. In most cases diffusion (mass transport by atomic motion) can only occur because of
vacancies.

Imperfections in Ceramics
Imperfections in ceramic crystals include point defects and impurities like in metals. However, in ceramics
defect formation is strongly affected by the condition of charge neutrality because the creation of areas of
unbalanced charges requires an expenditure of a large amount of energy. In ionic crystals, charge
neutrality often results in defects that come as pairs of ions with opposite charge or several nearby point
defects in which the sum of all charges is zero. Charge neutral defects include the Frenkel and Schottky
defects.

A Frenkel-defect occurs when a host atom

moves into a nearby interstitial
position to create a vacancy-
interstitial pair of cations i.e. this
defect involves cation-vacancy &
cation-interstitial pair.

A Schottky-defect is a pair of nearby

cation and anion vacancies. Schottky
defect occurs when a host atom
leaves its position and moves to the
surface creating a vacancy-vacancy pair
i.e. this defect involve cation-vacancy &
anion-vacancy pair.

Linear Defects – Dislocations

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

Edge Dislocations
The edge defect can be easily visualized as an extra half-plane of atoms in a lattice. The dislocation is called
a line defect because the locus of defective points produced in the lattice by the dislocation lie along a line.
This line runs along the top of the extra half-plane. The inter-atomic bonds are significantly distorted only
in the immediate vicinity of the dislocation line.
Understanding the movement of a dislocation is key to understanding why dislocations allow deformation
to occur at much lower stress than in a perfect crystal. Dislocation motion is analogous to movement of a
caterpillar. The caterpillar would have to exert a large force to move its entire body at once. Instead it
moves the rear portion of its body forward a small amount and creates a hump. The hump then moves
forward and eventual moves all of the body forward by a small amount.

As shown in the set of images above, the dislocation moves similarly moves a small amount at a time. The
dislocation in the top half of the crystal is slipping one plane at a time as it moves to the right from its
position in image (a) to its position in image (b) and finally image (c). In the process of slipping one plane at
a time the dislocation propagates across the crystal. The movement of the dislocation across the plane
eventually causes the top half of the crystal to move with respect to the bottom half. However, only a
small fraction of the bonds are broken at any given time. Movement in this manner requires a much
smaller force than breaking all the bonds across the middle plane simultaneously.

Screw Dislocations (Burger’s dislocation)

There is a second basic type of dislocation, called screw dislocation. The screw dislocation is slightly more
difficult to visualize. The motion of a screw dislocation is also a result of shear stress, but the defect line
movement is perpendicular to direction of the stress and the atom displacement, rather than parallel. To
visualize a screw dislocation, imagine a block of metal with a shear stress applied across one end so that
the metal begins to rip. This is shown in the upper right image. The lower right image shows the plane of
atoms just above the rip. The atoms represented by the blue circles have not yet moved from their original
position. The atoms represented by the red circles have moved to their new position in the lattice and have
reestablished metallic bonds. The atoms represented by the green circles are in the process of moving. It
can be seen that only a portion of the bonds are broke at any given time. As was the case with the edge
dislocation, movement in this manner requires a much smaller force than breaking all the bonds across the
middle plane simultaneously.

If the shear force is increased, the atoms will continue to slip to the right. A row of the green atoms will
find their way back into a proper spot in the lattice (and become red) and a row of the blue atoms will slip
out of position (and become green). In this way, the screw dislocation will move upward in the image,
which is perpendicular to direction of the stress. Recall that the edge dislocation moves parallel to the
direction of stress. As shown in the image below, the net plastic deformation of both edge and screw
dislocations are the same, however.
The dislocations move along the densest planes of atoms in a material, because the stress needed to move
the dislocation increases with the spacing between the planes. FCC and BCC metals have many dense
planes, so dislocations move relatively easy and these materials have high ductility.

Metals are strengthened by making it more difficult for dislocations to move. This may involve the
introduction of obstacles, such as interstitial atoms or grain boundaries, to “pin” the dislocations. Also, as a
material plastically deforms, more dislocations are produced and they will get into each other’s way and
impede movement. This is why strain or work hardening occurs.

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 BOUNDRIES TWIN BOUNDARIES

 Mechanisms of plastic deformation
Twinning and Slip.
Slip:
• Slip is a permanent displacement of one part of crystal relative to the
other part.

• Slip involves sliding of one plane of atoms over the other.

• The plane on which the slip occurs are called slip planes and the direction
in which this occurs are called slip direction.

• Slip occurs when shear stress applied exceeds a critical value.

• 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.

• Slip planes are usually the most close packed planes i.e., the planes of
maximum atomic density. Such planes obviously will be widely spaced i.e.,
the inter planar distance between such planes is more.

• Slip results from the motion of dislocations from one place to the other
place.
• There are two basic types of dislocations movements called as glide and
climb.

• In glide, the dislocation moves in a surface defined by its line (glide is

conservative motion of dislocations).

• In climb, the dislocation moves out of the glide surface and therefore,
climb becomes a non conservation motion of dislocation.

• Slip is the most common manifestation of glide.

[Note: Dislocations are another type of defect in crystals. Dislocations are areas were the atoms are
out of position in the crystal structure. Dislocations are generated and move when a stress is
applied. The motion of dislocations allows slip – plastic deformation to occur.]

Twinning:
• Twinning is a process in which the atoms in a part of the crystal subjected to stress
rearrange themselves so that the orientation of the part changes in such a way that
the distorted part becomes a mirror image of the other part.

• The plane across which the two part are mirror images is called twinning plane or
composition plane.

• Like slip, twinning also occurs along the certain crystallographic planes and
directions.

• These planes and directions are called as twin planes and twin directions.

• The important role of twinning in plastic deformation is that it causes changes in

plane orientation so that further slip can occur.
COMPARISION