Introduction To Software Engineering Lecture Notes

Chapter 1
Basic materials science concepts
Complied by:
Dr. Indranil Lahiri
Metallurgical and Materials Engineering and
Center of Nanotechnology
IIT Roorkee
Metals:
Types of Materials
Strong, ductile
High thermal & electrical conductivity
Opaque, reflective.
Polymers/plastics: Covalent bonding sharing of es

Soft, ductile, low strength, low density
Thermal & electrical insulators
Optically translucent or transparent.
Ceramics: ionic bonding (refractory) compounds of metallic

& non-metallic elements (oxides, carbides, nitrides, sulfides)
Brittle, glassy, elastic
Non-conducting (insulators)
The Materials Selection Process

1.
Pick Application
Determine required Properties
Properties: mechanical, electrical, thermal,

magnetic, optical, deteriorative.
2.
Properties
Identify candidate Material(s)
Material: structure, composition.
3.
Material
Identify required Processing
Processing: changes structure and overall shape

ex: casting, sintering, vapor deposition, doping
forming, joining, annealing.
3
ELECTRICAL
Electrical Resistivity of Copper:
Adapted from Fig. 18.8, Callister &

Rethwisch 8e. (Fig. 18.8 adapted
from: J.O. Linde, Ann Physik 5, 219
(1932); and C.A. Wert and R.M.
Thomson, Physics of Solids, 2nd
edition, McGraw-Hill Company, New
York, 1970.)
(10-8 Ohm
Ohm-m)
Resistivity,
5
4
3
2
1
0
-200
-100
T (C)
Adding impurity atoms to Cu increases resistivity.

Deforming Cu increases resistivity.
4
Chapter 1
Elementary Materials
Science Concepts
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The shell model of the atom in which electrons are confined to live within
certain shells and in subshells within shells
Atoms in Excited State

Ionization Energy:
Smallest energy required to remove a single electron from a
neutral atom and thereby create a positive ion (cation) and an
isolated electron.
Electron Affinity:
Energy needed or released, when we add an electron to a neutral
atom to create a negative ion (anion).
Virial Theorem
1
KE = PE
2
Average kinetic energy is related to the average potential energy
Total Average Energy
E = PE + KE
The planetary model of the hydrogen atom in which the negatively charged
electron orbits the positively charged nucleus.
Important definitions to remember:

Atomic mass
Atomic number
Avogadros number
(a) Force vs. interatomic separation

(b) Energy vs. interatomic separation
FN = net force
FA = attractive force
FR = repulsive force
FN = FA + FR
FN = dE/dr
Net Force in Bonding Between Atoms
FN = FA + FR = 0
At equilibrium
r0 = Bond length
E0 = Bond energy
Formation of a covalent bond between two hydrogen atoms leads to the H2

molecule. Electrons spend majority of their time between the two nuclei
which results in a net attraction between the electrons and the two nuclei
which is the origin of the covalent bond.
(a) Covalent bonding in methane, CH4, involves four hydrogen atoms sharing
Bonds with one carbon atom. Each covalent bond has two shared electrons.
The four bonds are identical and repel each other.
(b) Schematic sketch of CH4 in paper.
(c) In three dimensions, due to symmetry, the bonds are directed towards the
Corners of a tetrahedron.
The diamond crystal is a covalently bonded network of carbon atoms. Each carbon
atom is covalently bonded to four neighbors forming a regular three dimensional
pattern of atoms which constitutes the diamond crystal.
Specific
arrangement of
atom in space -
Crystal
In metallic bonding the valence electrons from the metal atoms form a cloud of
electrons which fills the space between the metal ions and glues the ions together
through the coulombic attraction between the electron gas and the positive metal
ions.
The formation of ionic bond between Na and Cl atoms in NaCl. The attraction
Is due to coulombic forces.
(a)
(b)
(a) A schematic illustration of a cross section from solid NaCl. NaCl is made of Cland Na+ ions arranged alternatingly so that the oppositely charged ions are closest
to each other and attract each other. There are also repulsive forces between
the like ions. In equilibrium the net force acting on any ion is zero.
(b) Solid NaCl.
Sketch of the potential energy per ion-pair in solid NaCl. Zero energy
corresponds to neutral Na and Cl atoms infinitely separated.
Important definitions:
Atomic cohesive energy
Coordination number
Secondary Bonding
(a) A permanently polarized molecule is called an electric dipole moment.

(b) Dipoles can attract or repel each other depending on their relative
orientations.
(c) Suitably oriented dipoles can attract each other to form van der Walls bonds.
The origin of van der Walls bonding between water molecules.

(a) The H2O molecule is polar and has a net permanent dipole moment
(b) Attractions between the various dipole moments in water gives rise to
van der Walls bonding
dE
dx
p
A dipole moment in a nonuniform field

experiences a net force F that depends on the
dipole moment p and the field gradient dE/dx.
When a charged comb (by combing hair) is
brought close to a water jet, the field from the
comb attracts the polarized water molecules
toward higher fields.
[See Question 7.7 in Chapter 7]
A comb, immediately
after combing hair
Induced dipole-induced dipole interaction and the resulting van der Waals force
Mixed Bonding
Bonding:
-- Can be ionic and/or covalent in character.

-- % ionic character increases with difference in
electronegativity of atoms.
Degree of ionic character may be large or small:
CaF2: large
SiC: small
Adapted from Fig. 2.7, Callister & Rethwisch 8e. (Fig. 2.7 is adapted from Linus Pauling, The Nature of the
Chemical Bond, 3rd edition, Copyright 1939 and 1940, 3rd edition. Copyright 1960 by
Cornell University.)
24
Bond Hybridization
Bond Hybridization is possible when there is significant
covalent bonding
hybrid electron orbitals form
For example for SiC
XSi = 1.8 and XC = 2.5
% ionic character = 100 {1- exp[-0.25(X Si X C )2 ]} = 11.5%

~ 89% covalent bonding
Both Si and C prefer sp3 hybridization
Therefore, for SiC, Si tomas occupy tetrahedral sites
25
Definition of Elastic Modulus
= Y
= applied stress (force per unit area), Y = elastic modulus, =
elastic strain (fractional increase in the length of the solid)
Elastic Modulus and Bonding

1
Y
ro
dF
1
d
E
N
2
dr
r = ro ro dr r = ro
Y = elastic modulus, ro = interatomic equilibrium separation, FN = net

force, r = interatomic separation, E = bonding energy
(a) Applied forces F stretch the solid elastically from L0 to L. The force is
divided amongst chains of atoms that make the solid. Each chain carries a
a force FN.
(b) In equilibrium, the applied force is balanced by the net force FN between
the atoms as a result of their increased separation.
Elastic Modulus and Bond Energy

Ebond
Y f 3
ro
Y = elastic modulus
f = numerical factor (constant) that depends on the type of
the crystal and the type of the bond
Ebond = bonding energy
ro = interatomic equilibrium separation
Kinetic Molecular Theory for Gases
1
2
PV = Nmv
3
P = gas pressure
2
v = mean square velocity

N = number of gas molecules
m = mass of the gas molecules
Ideal Gas Equation

PV = (N/NA)RT
N = number of molecules, R = gas constant, T = temperature,
P = gas pressure, V = volume, NA = Avogadros number
Change in Momentum of a Molecule

p = 2mvx
p = change in momentum, m = mass of the molecule, vx = velocity
in the x direction
The gas molecules in the container are in random motion
Rate of Change of Momentum
p
2mvx
mv
F=
=
=
t (2a/ vx )
a
2
x
F = force exerted by the molecule, p = change in momentum, t =

change in time, m = mass of the molecule, vx = velocity in the x
direction, a = side length of cubic container
Total Pressure Exerted by N Molecules
mN v2x
P=
V
P = total pressure, m = mass of the molecule, vx2 = mean square
velocity along x, V = volume of the cubic container
Mean Square Velocity

2
x
2
y
2
z
v =v = v
Mean square velocities in the x, y, and z directions are the same
Mean Velocity for a Molecule
2
x
2
y
2
z
2
x
v = v + v + v = 3v
Gas Pressure in the Kinetic Theory

Nmv 2 1
P=
= v2
3V
3
P = gas pressure, N = number of molecules, m = mass of the gas
molecule, v = velocity, V = volume, = density.
Mean Kinetic Energy per Atom

1 2
3
KE = mv =
kT
2
2
k = Boltzmann constant, T = temperature
Internal Energy per Mole for a Monatomic Gas

1
3
2
U = N A mv = N A kT
2
2
U = total internal energy per mole, NA = Avogadros number, m =
mass of the gas molecule, k = Boltzmann constant, T = temperature
Molar Heat Capacity at Constant Volume
Cm
dU
3
3
=
=
N Ak =
R
dT
2
2
Cm = heat capacity per mole at constant volume (J K-1 mole-1), U =

total internal energy per mole, R = gas constant
Possible translational and rotational motions of a diatomic molecule. Vibrational

motions are neglected.
(a) The ball and spring model of solids in which the springs represent the interatomic
bonds. Each ball (atom) is linked to its nearest neighbors by springs. Atomic
vibrations in a solid involve 3 dimensions.
(b) An atom vibrating about its equilibrium position stretches and compresses its
springs to the neighbors and has both kinetic and potential energy.
Internal Energy per Mole

1
U = N A 6 kT = 3RT
2
U = total internal energy per mole, NA = Avogadros number, R = gas
constant, k = Boltzmann constant, T = temperature
Dulong-Petit Rule
Cm
dU
-1
-1
=
= 3R = 25 J K mol
dT
Cm = Heat capacity per mole at constant volume (J K-1 mole-1)
Thermal Expansion
The potential energy PE curve has a minimum when the atoms in the solid attain the
interatomic separation r = r0. Due to thermal energy, the atoms will be vibrating and
will have vibrational kinetic energy. At T = T1, the atoms will be vibrating in such a way
that the bond will be stretched and compressed by an amount corresponding to the KE of the
atoms. A pair of atoms will be vibrating between B and C. This average separation will be at
A and greater than r0.
Vibrations of atoms in the solid. We consider, for simplicity a pair of atom. Total energy
E = PE + KE and this is constant for a pair of vibrating atoms executing simple harmonic
Motion. At B and C KE is zero (atoms are stationary and about to reverse direction of
oscillation) and PE is maximum.
Definition of Thermal Expansion Coefficient
1 L
=
Lo T
= thermal coefficient of linear expansion or thermal expansion
coefficient, Lo = original length, L = length at temperature T
Thermal Expansion
L = Lo [1+ (T To )]
L = length at temperature T, Lo = length at temperature To
Dependence of the linear thermal expansion coefficient (K-1) on temperature T (K) on a

log-log plot. HDPE, high density polyethylene; PMMA, Polymethylmethacrylate (acrylic);
PC, polycarbonate; PET, polyethylene terepthalate (polyester); fused silica, SiO2; alumina,
Al2O3.
SOURCE: Data extracted from various sources including G.A. Slack and S.F. Bartram,
J. Appl. Phys., 46, 89, 1975.
Solid in equilibrium in air. During collisions between the gas and solid atoms, kinetic
energy is exchanged.
Fluctuations of a mass attached to a spring due to random bombardment of air molecules.
Root Mean Square Fluctuations of a Body

Attached to a Spring of Stiffness K
(x )rms =
kT
K
K = spring constant, T = temperature, (x)rms = rms value of the

fluctuations of the mass about its equilibrium position.
Random motion of conduction electrons in a conductor results in electrical noise.
Charging and discharging of a capacitor by a conductor due to the random thermal

motions of the conduction electrons.
Root Mean Square Noise Voltage Across a

Resistance
vrms = 4kTRB
R = resistance, B = bandwidth of the electrical system in which noise
is being measured, vrms = root mean square noise voltage, k =
Boltzmann constant, T = temperature
Tilting a filing cabinet from state A to its edge in state A* requires an energy EA. After
reaching A*, the cabinet spontaneously drops to the stable position B. PE of state B is lower
than A and therefore state B is more stable than A.
Diffusion of an interstitial impurity atom in a crystal from one void to a

neighboring void. The impurity atom at position A must posses an energy EA to
push the host atoms away and move into the neighboring void at B.
Rate for a
Thermally Activated Process
= Av exp(EA/kT)
EA = UA* UA
= frequency of jumps, A = a dimensionless constant that has only a
weak temperature dependence, vo = vibrational frequency, EA =
activation energy, k = Boltzmann constant, T = temperature, UA* =
potential energy at the activated state A*, UA = potential energy at
state A.
An impurity atom has four site choices for diffusion to a neighboring interstitial
interstitial vacancy. After N jumps, the impurity atom would have been displaced
from the original position at O.
Mean Square Displacement

L2 = a2t = 2Dt
L = distance diffused after time t, a = closest void to void
separation (jump distance), = frequency of jumps, t = time, D =
diffusion coefficient
Diffusion coefficient is thermally activated
EA
D = a = Do exp
kT
1
2
D = diffusion coefficient, DO = constant, EA = activation energy, k =

Boltzmann constant, T = temperature
Crystal Systems
Most solids are crystalline with their atoms arranged in a
regular manner.
Long-range order : the regularity can extend throughout the
crystal.
Short-range order : the regularity does not persist over
appreciable distances. eg. amorphous materials such as glass
and wax.
Liquids have short-range order, but lack long-range order.
Gases lack both long-range and short-range order
Ref: http://me.kaist.ac.kr/upload/course/MAE800C/chapter2-1.pdf
Materials Science (Electrical and
Electronic Materials)
55
Crystal Structures (Contd)

Five regular arrangements of lattice points that can
occur in two dimensions.
(a) square; (b) primitive rectangular;
(c) centered rectangular; (d) hexagonal;
(e) oblique.

56
Unit cell
Lattice parameters: a, b, c, , and

57
The seven crystal systems (unit cell geometries) and fourteen Bravais lattices.
Number of lattice points per cell
Where,
Ni = number of interior points,
Nf = number of points on faces,
Nc = number of points on corners.

59
FCC

60

61

62
BCC

63
BCC

64
HCP

65
DC

66
Z
G
C G
F I
H
I

67
ZnS

68
SiO2

69
Graphite

70
C60

71
Three allotropes of carbon

Materials Science (Electrical and Electronic Materials)
Fig 1.43
CNT

73
NaCl

74
A possible reduced sphere unit cell for the NaCl (rock salt) crystal. An alternative
Unit cell may have Na+ and Cl- interchanged. Examples: AgCl, CaO, CsF, LiF, LiCl,
NaF, NaCl, KF, KCl, MgO.
NaCl or halite crystals are transparent
|SOURCE: Photo by SOK
A possible reduced sphere unit cell for the CsCl crystal. An alternative unit cell may have
Cs+ and Cl- interchanged. Examples: CsCl, CsBr, CsI, TlCl, TlBr, TlI.
Fig 1.40
Lattice
directions- MI
The direction of any line
in a lattice
may be described by first
drawing a line through
the origin parallel
to the given line and
then giving the
coordinates of any point
on the line
through the origin.
-smallest integer value
- Negative directions are
shown by bars eg.
-
0,0,0

79
Plane designation by Miller indices

-Miller indices are always cleared of
fractions
- If a plane is parallel to a given
axis, its fractional intercept on that
axis is taken as infinity, Miller index
is zero
- If a plane cuts a negative axis, the
corresponding index is negative
and is written with a bar over it.
-Planes whose indices are the
negatives of one another are
parallel and lie on opposite sides of
the origin, e.g., (210) and (2l0).
-- Planes belonging to the same
family is denoted by curly bracket ,
{hkl}

80
Labeling of crystal planes and typical examples in the cubic lattice

Fig 1.41
Miller indices of lattice planes

82
Miller Index

84

85
The hexagonal unit cell :

Miller Bravais indices of planes and directions

86
Zone= zonal planes + zonal axis
-Zone axis and (hkl) the zonal plane
All shaded planes belong to the same zone

i.e parallel to an axis called zone axsis
87
Coordination number
Number of nearest neighbors of an atom in the crystal lattice

88
SIMPLE CUBIC STRUCTURE (SC)

Rare due to poor packing (only Po has this structure)
Close-packed directions are cube edges.
Coordination # = 6
(# nearest neighbors)
(Courtesy P.M. Anderson)

89
ATOMIC PACKING FACTOR

Volume of atoms in unit cell*
APF =
Volume of unit cell
*assume hard spheres
APF for a simple cubic structure = 0.52
atoms
unit cell
a
R=0.5a
APF =
volume
atom
4
(0.5a)3
1
3
a3
close-packed directions
contains 8 x 1/8 =
1 atom/unit cell
Adapted from Fig. 3.19,
Callister 6e.

volume
unit cell
6
90
BODY CENTERED CUBIC STRUCTURE (BCC)

Close packed directions are cube diagonals.
--Note: All atoms are identical; the center atom is shaded
differently only for ease of viewing.
Coordination # = 8
Adapted from Fig. 3.2,
Callister 6e.

91
ATOMIC PACKING FACTOR: BCC

APF for a body-centered cubic structure = 0.68
Close-packed directions:
length = 4R
= 3a
R
Adapted from
Fig. 3.2,
Callister 6e.
Unit cell contains:

1 + 8 x 1/8
= 2 atoms/unit cell
a
atoms
volume
atom
( 3a/4)3
2
unit cell
3
APF =
volume
3
a
unit cell
92
FACE CENTERED CUBIC STRUCTURE (FCC)

Close packed directions are face diagonals.
--Note: All atoms are identical; the face-centered atoms are shaded
differently only for ease of viewing.
Coordination # = 12
Adapted from Fig. 3.1(a),
Callister 6e.

93
ATOMIC PACKING FACTOR: FCC

APF for a body-centered cubic structure = 0.74
Close-packed directions:
length = 4R
= 2a
Unit cell contains:
6 x 1/2 + 8 x 1/8
= 4 atoms/unit cell
a
Adapted from
Fig. 3.1(a),
Callister 6e.
atoms
volume
4
3
( 2a/4)
4
unit cell
atom
3
APF =
volume
3
a
unit cell
10
94
THEORETICAL DENSITY,
# atoms/unit cell
Atomic weight (g/mol)
= nA
VcNA
Volume/unit cell
(cm3/unit cell)
Avogadro's number
(6.023 x 10 23 atoms/mol)
Example: Copper
Data from Table inside front cover of Callister (see next slide):
crystal structure = FCC: 4 atoms/unit cell
atomic weight = 63.55 g/mol (1 amu = 1 g/mol)
atomic radius R = 0.128 nm (1 nm = 10 -7cm)
Vc = a3 ; For FCC, a = 4R/ 2 ; Vc = 4.75 x 10-23cm3
Result: theoretical Cu = 8.89 g/cm3

Compare to actual: Cu = 8.94 g/cm3
14
95
Characteristics of Selected Elements at 20C
Crystal
At. Weight Density
Element
Symbol (amu)
(g/cm3)
Structure
Aluminum Al
2.71
FCC
26.98
Argon
Ar
----------39.95
Barium
Ba
3.5
BCC
137.33
Beryllium
Be
1.85
HCP
9.012
Boron
B
2.34
Rhomb
10.81
Bromine
Br
----------79.90
Cadmium
Cd
8.65
HCP
112.41
Calcium
Ca
1.55
FCC
40.08
Carbon
C
2.25
Hex
12.011
Cesium
Cs
1.87
BCC
132.91
Chlorine
Cl
----------35.45
Chromium Cr
7.19
BCC
52.00
Cobalt
Co
8.9
HCP
58.93
Copper
Cu
8.94
FCC
63.55
Flourine
F
----------19.00
Gallium
Ga
5.90
Ortho.
69.72
Germanium Ge
5.32
Dia. cubic
72.59
Gold
Au
19.32
FCC
196.97
Helium
He
----------4.003
Materials Science
Hydrogen
H
------(Electrical and
-----1.008
Atomic radius
(nm)
0.143
-----0.217
0.114
Adapted from
-----Table, "Charac-----teristics of
0.149 Selected
Elements",
0.197 inside front
0.071 cover,
0.265 Callister 6e.
-----0.125
0.125
0.128
-----0.122
0.122
0.144
-----96
-----15
DENSITIES OF MATERIAL CLASSES

metals ceramics polymers
Metals/
Alloys
30
Metals have...
close-packing
(metallic bonding)
large atomic mass
(g/cm3)
Ceramics have...
less dense packing

(covalent bonding)
often lighter elements
Polymers have...
poor packing
(often amorphous)
lighter elements (C,H,O)
Composites have...
intermediate values
20
Platinum
Gold, W
Tantalum
10
Silver, Mo
Cu,Ni
Steels
Tin, Zinc
5
4
3
2
Titanium
Aluminum
Magnesium
Graphite/
Ceramics/ Polymers
Semicond
Based on data in Table B1, Callister

*GFRE, CFRE, & AFRE are Glass,
Carbon, & Aramid Fiber-Reinforced
Epoxy composites (values based on
60% volume fraction of aligned fibers
in an epoxy matrix).
Zirconia
Al oxide
Diamond
Si nitride
Glass-soda
Concrete
Silicon
Graphite
0.5
0.4
0.3
Composites/
fibers
Glass fibers
PTFE
Silicone
PVC
PET
PC
HDPE, PS
PP, LDPE
GFRE*
Carbon fibers
CFRE*
Aramid fibers
AFRE*
Wood
Data from Table B1, Callister 6e.

16
97
Mechanical properties
Physical Properties
Acoustical properties
Atomic properties
Chemical properties
Electrical properties
Environmental properties
Magnetic properties
Optical properties
Density
Compressive strength
Ductility
Fatigue limit
Flexural modulus
Flexural strength
Fracture toughness
Hardness
Poisson's ratio
Shear modulus
Shear strain
Shear strength
Softness
Specific modulus
Specific weight
Tensile strength
Yield strength
Young's modulus

98
POLYCRYSTALS
Most engineering materials are polycrystals.
Adapted from Fig. K,

color inset pages of
Callister 6e.
(Fig. K is courtesy of
Paul E. Danielson,
Teledyne Wah Chang
Albany)
1 mm
Nb-Hf-W plate with an electron beam weld.

Each "grain" is a single crystal.
If crystals are randomly oriented,
overall component properties are not directional.

Crystal sizes typ. range from 1 nm to 2 cm
(i.e., from a few to millions of atomic layers).

18
99
SINGLE VS POLYCRYSTALS
Single Crystals
E (diagonal) = 273 GPa

Data from Table 3.3,
Callister 6e.
(Source of data is
R.W. Hertzberg,
-Properties vary with

direction: anisotropic.
-Example: the modulus
of elasticity (E) in BCC iron:
Deformation and
Fracture Mechanics of
Engineering Materials,
3rd ed., John Wiley
and Sons, 1989.)
E (edge) = 125 GPa
Polycrystals
-Properties may/may not

vary with direction.
-If grains are randomly
oriented: isotropic.
200 m
(Epoly iron = 210 GPa)
-If grains are textured,

anisotropic.
Adapted from Fig.

4.12(b), Callister 6e.
(Fig. 4.12(b) is
courtesy of L.C. Smith
and C. Brady, the
National Bureau of
Standards,
Washington, DC [now
the National Institute
of Standards and
Technology,
Gaithersburg, MD].)
100
19
Crystal defects
1.Point defectVacancy,
Impurity atoms ( substitutional and interstitial)
Frankel and Schottky defect ( ionic solids & nonstochiometric)
2. Line defectEdge dislocation

Screw dislocation,
Mixed dislocation
3. Surface defectsGrain boundaries

Twin boundary
Surfaces, stacking faults
Interphases
101
Equilibrium Concentration of Vacancies
Ev
nv = N exp
kT
nv = vacancy concentration
N = number of atoms per unit volume
Ev = vacancy formation energy
k = Boltzmann constant
T = temperature (K)
Generation of a vacancy by the diffusion of atom to the surface and the subsequent diffusion
of the vacancy into the bulk.
Point defects in the crystal structure. The regions around the point defect become distorted;
the lattice becomes strained.
Interstitial Sites
X on figure is called an
octahedral site
The radius(aoct) of octahedral
site is = 0.41421ao
where ao is the radius of

the spheres.
There are also smaller
sites, called tetrahedral
sites, labeled T
This is a smaller site since its
radius aT= 0.2247ao
105
Void types

106
Point defects in ionic crystals
Non stochiometry
Conduction in ionic crystal
ZnO crystal containing extra Zn2+

Crystal is electronically neutral, (i.e. 2+ & 2- )
O2-
Zn2+

108
Stoichiometry and nonstoichiometry and the resulting crystal structure

Dislocation line and b are perpendicular to each other
110
Movement of edge dislocation

111

112
Dislocation line and b are parallel to each other

113
Cause of slip

114
Elastic stress field responsible for electron scattering and

increase in electrical resistivity
lattice strain around dislocation

115

116
The plane and directions for the dislocation movement
The closest packed plane and the closest packed direction of FCC
117
By resolving, the contribution

from both types of
dislocations can be
determined

118
TEM
-dislocaions

119
Solidification of a polycrystalline solid from the melt. (a) Nucleation. (b) Growth. (c) The
solidified polycrystalline solid. For simplicity cubes represent atoms.
3. Surface defects

123
The grain boundaries have broken bonds, voids, vacancies, strained bonds and interstitial
type atoms. The structure of the grain boundary is disordered and the atoms in the grain
boundaries have higher energies than those within the grains.
At the surface of a hypothetical two dimensional crystal, the atoms cannot fulfill their
bonding requirements and therefore have broken, or dangling, bonds. Some of the surface
atoms bond with each other; the surface becomes reconstructed. The surface can have
physisorbed and chemisorbed atoms.
Typically a crystal surface has many types of imperfections such as steps, ledges, kinks,
cervices, holes and dislocations.

127
Low angle GB

128

129
Stacking fault
-occurs when there is a
flaw in the stacking
sequence

130
Interfaces of phases
Coherent
semi-coherent
Al-Cu system
incoherent
131
Definition of Phase:
A phase is a region of material that is chemically
uniform, physically distinct, and (often)
mechanically separable.
A phase is a physically separable part of the
system with distinct physical and chemical
properties.
System - A system is that part of the universe
which is under consideration.
In a system consisting of ice and water in a
glass jar, the ice cubes are one phase, the water
is a second phase, and the humid air over the
water is a third phase. The glass of the jar is
another separate phase.
132
Gibbs' phase rule proposed by Josiah Willard Gibbs

The phase rule is an expression of the number of variables
in equation(s) that can be used to describe a system in equilibrium.
Degrees of freedom, F
F=CP+2
Where,
P is the number of phases in thermodynamic equilibrium with each other
C is the number of components

133
Phase rule at constant pressure

Condensed systems have no gas phase. When their
properties are insensitive to the (small) changes in
pressure, which results in the phase rule at constant
pressure as,
F=CP+1

134
Types of Phase diagram

1. Unary phase diagram
2. Binary phase diagrams
3. Ternary phase diagram

135
Pressure
Unary phase diagram
Critical pressure Liquid

phase
Solid Phase
gaseous phase
Temperature
136
Binary phase diagrams

1. Binary isomorphous systems (complete
solid solubility)
2. Binary eutectic systems (limited solid
solubility)
3. Binary systems with intermediate
phases/compounds
137
Solid solutions can be disordered substitutional, ordered substitutional and interstitial

substitutional
Binary phase diagram

- isomorphous system

139
The Lever Rule

Finding the amounts of phases in a two phase region:
1. Locate composition and temperature in diagram
2. In two phase region draw the tie line or isotherm
3. Fraction of a phase is determined by taking the length of the
tie line to the phase boundary for the other phase, and
dividing by the total length of tie line
The lever rule is a mechanical analogy to the mass balance
calculation. The tie line in the two-phase region is analogous to
a lever balanced on a fulcrum.

140
microstrucures

141
Solidification of an isomorphous
alloy such as Cu-Ni.
(a) Typical cooling curves
(b) The phase diagram marking the
regions of existence for the
phases
Cooling of a 80%Cu-20%Ni alloy from the melt to the solid state.
Segregation in a grain due to rapid cooling (nonequilibrium cooling)
Lever Rule
CS CO
WL =
CS CL
and
CO C L
WS =
CS CL
WL = the weight fraction of the liquid phase, WS = the weight fraction

of the solid phase, CS = composition of the solid phase, CL =
composition of the liquid phase, CO = overall composition.
The phase diagram of Si with impurities near the low-concentration region
The principle of zone refining
We can only dissolve so much salt in brine (solution of salt in water).

Eventually we reach the solubility limit at Xs, which depends on the temperature. If
we add more salt, then the excess salt does not dissolve and coexists with the brine. Past
Xs we have two phases, brine (solution) and salt (solid).
Binary phase diagram

2. limited solubility
A phase diagram for a
binary system
displaying an eutectic
point.

149
The equilibrium phase diagram of the Pb-Sn alloy. The microstructure on the left show
the observations at various points during the cooling of a 90% Pb-10% Sn from the melt
along the dashed line (the overall alloy composition remains constant at 10% Sn).
The alloy with the eutectic composition cools like a pure element exhibiting a single
solidification temperature at 183C. The solid has the special eutectic structure. The alloy with
the composition 60%Pb-40%Sn when solidified is a mixture of primary a and eutectic solid.
Cu-Ag system

152
Sn-Bi system

153
Pb-Sn system
154
Pb-Sn system
155
Pb-Sn system
Mechanism
of growth
156
Cu- Zn system

157
Ternary phase diagrams
MgO-Al2O3-SiO2 system at 1 atm. pressure
Fe-Ni-Cr ternary alloy system

158
Single crystal
A single crystal solid is a material in
which the crystal lattice of the entire
sample is continuous
no grain boundaries- grain boundaries can
have significant effects on the physical
and electrical properties of a material
single crystals are of interest to electric
device applications
159
(a) Schematic illustration of the growth of a single-crystal Si ingot by the Czochralski technique.
(b) The crystallographic orientation of the silicon ingot is marked by grounding a flat. The ingot can
be as long as 2m. Wafers are cut using a rotating annula diamond saw. Typical wafer thickness is
0.6-0.7 mm.
Silicon
A silicon ingot is a single crystal of Si. Within the bulk of the crystal, the atoms are
arranged on a well-defined periodical lattice. The crystal structure is that of
diamond.
|Courtesy of MEMC, Electronic Materials Inc.
Left: Silicon crystal ingots grown by the

Czochralski crystal drawers in the background
|Courtesy of MEMC, Electronic Materials Inc.
Right: 200 mm and 300 mm Si

|Courtesy of MEMC, Electronic Materials
Inc.
Crystalline and amorphous structures illustrated schematically in two dimensions
Silicon can be grown as a semiconductor crystal or as an amorphous semiconductor film.

Each line represents an electron in a band. A full covalent bond has two lines, and a
broken bond has one line.
It is possible to rapidly quench a molten metallic alloy,

thereby bypassing crystallization, and forming a glassy
metal commonly called a metallic glass. The process is
called melt spinning.
Amorphous silicon, a-Si, can be prepared by an electron beam evaporation of

silicon. Silicon has a high melting temperature so that an energetic electron beam is
used to melt the crystal in the crucible locally and thereby vaporize Si atoms. Si
atoms condense on a substrate placed above the crucible to form a film of a-Si.
Hydrogenated amorphous silicon, a-Si:H, is generally prepared by the decomposition of

silane molecules in a radio frequency (RF) plasma discharge. Si and H atoms condense on a
substrate to form a film of a-Si:H
Doping
Minute addition of elements in a controlled way to
the matrix is called doping.
During Bulk crystal growth dopants can be added
An epitaxial layer can be doped during deposition
by adding impurities to the source gas, such as
arsine, phosphine or diborane. The concentration
of impurity in the gas phase determines its
concentration in the deposited film.
Doping can be done by diffusion, allowing the
dopants to diffuse at elevated temperature.
Ion implantation- bombarding the dopants at high
speed
170
Thin films: Epitaxial growth

Epitaxy,
The term epitaxy comes from the Greek roots,
epi, meaning "above
taxis, meaning "in ordered manner
Epitaxial growth refers to the method of depositing a

monocrystalline film on a monocrystalline substrate.
The deposited film is denoted as epitaxial film or
epitaxial layer.

171
Applications
Epitaxy is used in nanotechnology and in semiconductor
fabrication.
Semiconductor materials (technologically important) are,
silicon-germanium, gallium nitride, gallium arsenide, indium
phosphide and graphene.
Epitaxy is also used to grow layers of pre-doped silicon on the
polished sides of silicon wafers, before they are processed into
semiconductor devices. This is typical of power devices, such as
those used in pacemakers, vending machine controllers,
automobile computers, etc.

172
Methods
1. vapor-phase epitaxy (VPE), a modification
of chemical vapour deposition.
2. Liquid-phase epitaxy (LPE)
3. Solid-phase epitaxy is used primarily for crystal-damage healing
4. Molecular-beam epitaxy (MBE)

173
1. vapor-phase epitaxy (VPE), a modification

of chemical vapour deposition
Silicon is most commonly deposited from
silicon tetrachloride in hydrogen at 1200 C:
SiCl4(g) + 2H2(g) Si(s) + 4HCl(g)
Growth rates above 2m/minute to produce polycrystalline
silicon.

174
Hydrogenated amorphous silicon

High-quality hydrogenated amorphous silicon films (a-Si:H) have
been produced by decomposition of low-pressure silane gas on a
very hot surface with deposition on a nearby, typically 210 C
substrate.
A high-temperature tungsten filament provides the surface for
heterogeneous thermal decomposition of the low-pressure silane
and subsequent evaporation of atomic silicon and hydrogen.
The silane reaction occurs at 650 C :
SiH4 Si + 2H2
The substrates: flat, oxide-free, single-crystal silicon

175
2. Liquid-phase
From the melt containing dissolved semiconductor
on solid substrates.
The thermal expansion coefficient of substrate and grown
layer should be similar
Deposition rates for films range from 0.1 to 1 m/minute.
Doping can be achieved by the addition of dopants.
Example :
ternary and quaternary III-V compounds on gallium arsenide
(GaAs) and indium phosphide (InP) substrates
.
176
3. Solid-phase
Solid Phase Epitaxy (SPE) is a transition between the
amorphous and crystalline phases of a material.
It is usually done by first depositing a film of amorphous
material on a crystalline substrate.
The substrate is then heated to crystallize the film.
The single crystal substrate serves as a template for crystal
growth.
The annealing step used to recrystallize or heal silicon layers
amorphized during ion implantation is also considered one type
of Solid Phase Epitaxy.
177
4. Molecular-beam
In MBE, a source material is heated to produce an evaporated
beam of particles.
These particles travel through a very high vacuum (10-8 Pa;
practically free space) to the substrate, where they condense.
MBE has lower throughput than other forms of epitaxy.
This technique is widely used for growing III-V semiconductor
crystals.

178
Lattice matching- essential condition for the epitaxial growth
Matching of lattice structures between two different semiconductor

materials, allows a region of band gap change to be formed in a material
without introducing a change in crystal structure.
It allows construction of advanced light-emitting diodes and diode lasers.
For example, gallium arsenide, aluminium gallium arsenide, and aluminium

arsenide have almost equal lattice constants, making it possible to grow
almost arbitrarily thick layers of one on the other one.

179
Lattice grading
The beginning of the grading layer will have a ratio to
match the underlying lattice and the alloy at the end of
the layer growth will match the desired final lattice.
For example, Indium gallium phosphide layers with a
band-gap above 1.9 eV can be grown on Gallium
Arsenide wafers with index grading

180
Design of semiconducting compound materials
Ternary and quaternary compounds

Basic criteria
Eg requirements
Application oriented
1. Design GaxAl(1-x)As for different

device applications.
2. How can GaxIn(1-x)AsyP(1-y) compound
is designed for device applications?
3. What is graded semiconducting
compound?
181
Q.1: Give the Miller Indices of planes A,B & directions C,D.
Pb-Sn system
Draw the microstructure of the alloy at B. Give the weight fractions

of the phase/s and concentration of Pb & Sn elements of each phase.
183
Q.3: Draw a neat sketch of DC unit cell.

Calculate the Packing Factor of DC.
184

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Chapter 1

Basic materials science concepts

Polymers/plastics: Covalent bonding sharing of es

Ceramics: ionic bonding (refractory) compounds of metallic

The Materials Selection Process

Determine required Properties

Properties: mechanical, electrical, thermal,

Identify candidate Material(s)

Material: structure, composition.

Identify required Processing

Processing: changes structure and overall shape

Adapted from Fig. 18.8, Callister &

Adding impurity atoms to Cu increases resistivity.

Atoms in Excited State

Total Average Energy

Important definitions to remember:

(a) Force vs. interatomic separation

Net Force in Bonding Between Atoms

Formation of a covalent bond between two hydrogen atoms leads to the H2

(a) A permanently polarized molecule is called an electric dipole moment.

The origin of van der Walls bonding between water molecules.

A dipole moment in a nonuniform field

-- Can be ionic and/or covalent in character.

XSi = 1.8 and XC = 2.5

% ionic character = 100 {1- exp[-0.25(X Si X C )2 ]} = 11.5%

Definition of Elastic Modulus

Elastic Modulus and Bonding

Y = elastic modulus, ro = interatomic equilibrium separation, FN = net

Elastic Modulus and Bond Energy

Kinetic Molecular Theory for Gases

v = mean square velocity

Ideal Gas Equation

Change in Momentum of a Molecule

The gas molecules in the container are in random motion

Rate of Change of Momentum

F = force exerted by the molecule, p = change in momentum, t =

Total Pressure Exerted by N Molecules

Mean Square Velocity

Mean square velocities in the x, y, and z directions are the same

Mean Velocity for a Molecule

Gas Pressure in the Kinetic Theory

Mean Kinetic Energy per Atom

Internal Energy per Mole for a Monatomic Gas

Molar Heat Capacity at Constant Volume

Cm = heat capacity per mole at constant volume (J K-1 mole-1), U =

Possible translational and rotational motions of a diatomic molecule. Vibrational

Internal Energy per Mole

Cm = Heat capacity per mole at constant volume (J K-1 mole-1)

Definition of Thermal Expansion Coefficient

Dependence of the linear thermal expansion coefficient (K-1) on temperature T (K) on a

Fluctuations of a mass attached to a spring due to random bombardment of air molecules.

Root Mean Square Fluctuations of a Body

K = spring constant, T = temperature, (x)rms = rms value of the

Random motion of conduction electrons in a conductor results in electrical noise.

Charging and discharging of a capacitor by a conductor due to the random thermal

Root Mean Square Noise Voltage Across a

Diffusion of an interstitial impurity atom in a crystal from one void to a

Mean Square Displacement

Diffusion coefficient is thermally activated

D = diffusion coefficient, DO = constant, EA = activation energy, k =

Crystal Structures (Contd)

Materials Science (Electrical and

Lattice parameters: a, b, c, , and