Structure of Materials

Dr. Kazi Hanium Maria

Course teacher
PH-407
 Theoretical Density, 
𝑀𝑎𝑠𝑠 𝑜𝑓 𝐴𝑡𝑜𝑚𝑠 𝑖𝑛 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 𝑛𝐴
𝐷𝑒𝑛𝑠𝑖𝑡𝑦, 𝜌 = =
𝑇𝑜𝑡𝑎𝑙 𝑉𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 𝑉𝐶 𝑁𝐴
𝑛 = number of atoms/unit cell
𝐴 = atomic weight
𝑉𝐶 = Volume of unit cell = a3 for cubic
𝑁𝐴 = Avogadro’s number = 6.022 x 1023 atoms/mol
R
a
Consider, Cr (BCC), A = 52.00 g/mol, R = 0.125 nm, n = 2 atoms/unit cell

2×52.00
𝜌= theoretical = 7.18 g/cm3
𝑎3 ×6.023×1023
actual = 7.19 g/cm3

2
 Linear Density
Number of atoms
• Linear Density of Atoms  LD =
Unit length of direction vector

[110]
ex: linear density of Al in [110]
direction
a = 0.405 nm

# atoms
a 2
LD = = 3.5 nm−1
length 2a

3
 Defects or imperfections in Crystals
Defects are deviations from the ideal crystal structure. Materials are not considered
defective from an application viewpoint. Defects can be desirable or undesirable.
Most importantly, some defects can be created intentionally.

Why do we care about Defects or imperfections in Crystals?

Crystal defects have a strong influence on many properties of crystals, such as
strength, electrical conductivity, and hysteresis loss of ferromagnets. Thus some
important properties of crystals are controlled by as much as by defects and by the
nature of the host crystals.
✓ The conductivity of some semiconductors is due entirely to trace amounts of
chemical impurities.
✓ Color and luminescence of many crystals arise from impurities and
imperfections.
✓ Mechanical and plastic properties are usually controlled by defects.
✓ The atomic diffusion may be accelerated enormously by impurities or defects.

The most important features of the microstructure of an engineering material are

the crystalline defects that are manipulated to control its behavior.
 Defects or imperfections in Crystals
Defects/Imperfections can be classified as
➢ Zero-dimension point defects.
➢ One dimension/line defects (dislocations).
➢ Two-dimension defects. (grain boundaries)
➢ Three-dimension defects (cracks)

Advantages of Defects
➢ Pure iron is soft but plain carbon steel exhibits high strength.
➢ Crystal of pure alumina is transparent and colorless but when
chromium is added, it creates ruby crystal.
➢ The addition of P or B atoms to Si imparts special electrical
properties.

Disadvantages of Defects
➢ Small concentration of elements on pure metal will lower its electrical
conductivity.
➢ Grain boundaries create resistance to current flow.
 Point Defects
Point defects are always present in crystals and their presence results in a
decrease in the free energy.
Localized disruptions – involving a region of several atoms or ions.
Point defects arise:
➢ Due to imperfect packing of atoms during crystallization.
➢ Due to vibrations of atoms at high temperatures.
➢ By quenching (quick cooling) from a higher temperature.
➢ By severe deformation of the crystal lattice – hammering or rolling.
➢ By external bombardment by atoms or high-energy particles from the
beam of cyclotrons or neutrons in a nuclear reactor.

Although defect occurs

at one or two sites still
their presence is felt over
a much larger distance.
 Point Defects – Vacancy
➢ Simplest point defect is a vacancy that is formed due to a missing atom or
vacant lattice sites
➢ Vacancy is formed (one in 10000 atoms) during crystallization or mobility of
atoms and refers to an empty (unoccupied) site of a crystal lattice.
➢ When the thermal energy due to vibration is increased, there is always an
increased probability that individual atoms will jump out of their positions of
lowest energy. The energy of formation is 1 ev.
➢ Each temperature has a corresponding equilibrium concentration of vacancies.
Mobility of vacancy results in a cluster of vacancies.
➢ Also caused due to plastic deformation, rapid cooling or particle bombardment.

7
 Point Defects – Interstitially
✓ Atom in a crystal, sometimes, occupies an interstitial site. In a close-packed
structure, the largest size of an atom that can fit in the interstitial void or space
has a radius of about 22.5% of the radii of parent atoms.
✓ Interstitials may also be single interstitials, di-interstitials and tri-interstitials.
✓ This does not occur naturally and can be induced by irradiation which causes
structural distortion.
✓ The number of interstitial atoms remains constant with temperature.

8
 Point Defects – Substitutional defect
➢ Whenever a foreign atom replaces the parent atom of the lattice and thus
occupies the position of the parent atom the defect caused is called a
substitutional defect which occupies the normal lattice sites.
➢ The atom that replaces the parent atom may be of the same size or slightly
smaller or greater than that of the parent atom.
➢ The number of defects is relatively independent of temperature and will
increase the strength of metallic materials.

Random, substitution solid solutions can Solid solution of nickel in copper

occur in ionic crystalline materials as well. shown along a (100) plane. This is a
−
Here of 𝑁𝑖𝑂 in 𝑀𝑔𝑂. The 𝑂2 arrangement substitutional solid solution with
is unaffected. The substitution occurs nickel atoms substituting for copper
+ +
among 𝑁𝑖2 and 𝑀𝑔2 ions. atoms on 𝑓𝑐𝑐 atom sites.
 Point Defects (0-dimensional)
❖ Intrinsic (vacancies)
❖ Extrinsic (interstitial and substitutional
In semiconductors, substitutional impurity atoms)
impurities are called dopants, and ❖ Alter the mechanical properties (by affecting
control the amount of charge slip and dislocation motion), electronic
carriers properties (doping in semiconductors), etc.

An avenue for atomic motion

within the lattice, in response In stainless steel, carbon, which makes it steel, is an
to an external mechanical or interstitial impurity in the iron lattice (and chromium,
electrical load which makes it stainless, is a substitutional impurity)
 Point Defects in Ionic Crystals
❖ Complex as electric neutrality
has to be maintained.
Ideal crystal
❖ If two oppositely charged
particles are missing, cation-
anion divacancy is created.
This is a Schottky defect.

❖ Frenkel defect is created when

Schottky defect
the cation moves to the
interstitial site.

❖ Impurity atoms are also

considered as point defects.
Frenkel defect

11
 Point Defects in Ionic Crystals: Schottky defect
➢ A Schottky defect is a type of point defect in a crystal lattice named after Walter H.
Schottky. In non-ionic crystals, it means a lattice vacancy defect. In ionic crystals, the
defect forms when oppositely charged ions leave their lattice sites, creating vacancies.
These vacancies are formed in stoichiometric units, to maintain an overall neutral charge
in the ionic solid.
➢ Just because an equal number of anions and cations are missing, the whole crystal
arrangement is maintained as electrically neutral.
➢ This occurs only when there is a small difference in the size of cations and anions. This
type of defect is shown by highly ionic compounds such as NaCl, KCl, CsCl, AgBr, KBr
which has high coordination number.

Consequence of Schottky defect: As

the number of ions decreases as a
result of this defect, the mass
decreases whereas the volume
remains the same. Hence density of
the solid decreases. The crystal begins
to conduct electricity to a small extent by ionic mechanism. The presence of too many
voids lowers lattice energy and the stability of the crystal.
 Point Defects in Ionic Crystals: Frenkel defect
➢ A Frenkel defect is a type of point defect in a crystal lattice named after Soviet
Physicist Yakov Frenkel. In a Frenkel defect, an atom is displaced from its
lattice position to an interstitial site, creating a vacancy at the original site and
becoming an interstitial defect at the new nearby location within the same
element without any changes in chemical properties.
➢ Since cations are usually smaller it is more common to find the cations
occupying interstitial sites. Therefore, it is a combination of vacancy and
interstitial atoms.
➢ This type of defect is shown by
ionic compounds such as AgCl,
AgI, and ZnS which has low
coordination number but larger
difference in the size of cation
and anions.
Consequence of Frenkel defect: As a number of ions shift from the crystal lattice
as a whole, therefore the density of the solid remains the same. The closeness of
like charges tends to increase the dielectric constant of the crystal. The crystal
conducts electricity to a small extent by ionic mechanism.
 Concentration Of Defects
The formation of defects is always an endothermic process. Although there is a cost in
energy, there is a gain in entropy in the formation of a defect. At equilibrium, the overall
change in free energy of the crystal due to the defect formation is zero according to:
∆𝐺 = ∆𝐻 − 𝑇∆𝑆
At any temperature, there will always be an
equilibrium population of defects. The number of
−∆𝐻𝑠
defects is given by, 𝑛𝑠 ≈ 𝑁𝑒𝑥𝑝
2𝑘 𝑇𝐵

The Boltzmann formula tells us that the entropy

of such a system is, 𝑆 = 𝑘𝑙𝑛𝑊
where 𝑊 is the number of ways of distributing 𝑛𝑠
defects over 𝑁 possible sites at random, and 𝑘𝐵
is the Boltzmann constant (1.38x10-23J/K).
𝑁!
Probability theory shows that 𝑊 is given by, 𝑊 =
𝑁−𝑛 !𝑛!
Number of ways of distributing cation vacancies= Number of ways of distributing anion
𝑁!
vacancies 𝑊𝑐 = 𝑊𝑎 =
𝑁−𝑛𝑠 !𝑛𝑠 !
The total number of ways of distributing these defects is, 𝑊 = 𝑊𝑐 𝑊𝑎
 Concentration Of Defects
The change in entropy due to introducing defects into a perfect crystal:

𝑁! 2
𝑁!
∆𝑆 = 𝑘𝑙𝑛𝑊 = 𝑘𝑙𝑛 = 2𝑘𝑙𝑛
𝑁 − 𝑛𝑠 ! 𝑛𝑠 ! 𝑁 − 𝑛𝑠 ! 𝑛𝑠 !

Simplify using Stirling’s approximation(for values of 𝑁 ≫ 1):

𝑙𝑛𝑁! ≈ 𝑁𝑙𝑛𝑁 − 𝑁
and the expression become(after manipulation)
∆𝑆 = 2𝑘{𝑁𝑙𝑛𝑁 − 𝑁 − 𝑛𝑠 ln 𝑁 − 𝑛𝑠 − 𝑛𝑠 𝑙𝑛𝑛𝑠 }
∆𝐺 = 𝑛𝑠 ∆𝐻𝑠 − 2𝑘𝑇{𝑁𝑙𝑛𝑁 − 𝑁 − 𝑛𝑠 ln 𝑁 − 𝑛𝑠 − 𝑛𝑠 𝑙𝑛𝑛𝑠 }
At equilibrium, at constant T, the Gibbs free energy of the system must be a
minimum with respect to changes in the number of defects ns; thus

𝑑∆𝐺
=0
𝑑 𝑑𝑛𝑠
∆𝐻𝑠 − 2𝑘𝑇 𝑁𝑙𝑛𝑁 − 𝑁 − 𝑛𝑠 ln 𝑁 − 𝑛𝑠 − 𝑛𝑠 𝑙𝑛𝑛𝑠 = 0
𝑑𝑛𝑠
𝑁𝑙𝑛𝑁 is a constant and hence its differential is zero; the differential of 𝑙𝑛𝑥 is 1Τ𝑥
and of (𝑥𝑙𝑛𝑥) is 1 + 𝑙𝑛𝑥 .
∆𝐻𝑠 − 2𝑘𝑇 ln 𝑁 − 𝑛𝑠 + 1 − 𝑙𝑛𝑛𝑠 − 1 = 0
 Concentration Of Defects
𝑁−𝑛𝑠 −∆𝐻𝑠
Hence, ∆𝐻𝑠 = 2𝑘𝑇𝑙𝑛 → 𝑛𝑠 = 𝑁 − 𝑛𝑠 exp( )
𝑛𝑠 2𝑘𝑇

As 𝑁 ≫ 𝑛𝑠 , we can approximate 𝑁 − 𝑛𝑠 by 𝑁

−∆𝐻𝑠 𝑖𝑛 𝑚𝑜𝑙𝑎𝑟 𝑞𝑢𝑎𝑛𝑡𝑖𝑡𝑖𝑒𝑠 −∆𝐻𝑠

𝑛𝑠 ≈ 𝑁𝑒𝑥𝑝( ) 𝑛𝑠 ≈ 𝑁𝑒𝑥𝑝( )
2𝑘𝑇 2𝑅𝑇
(𝑅 = 8.314 𝐽Τ𝑚𝑜𝑙 𝐾)
∆𝐻𝑠 is the enthalpy required to form one mole of Schottky defects.
−∆𝐻𝑓
The number of Frenkel defects present in a MX crystal is: 𝑛𝑓 ≈ 𝑁𝑁𝑖 1Τ2 exp
2𝑘𝑇
where 𝑛𝐹 is the number of Frenkel defects per unit volume, 𝑁 is the number of lattice sites
and 𝑁𝑖 the number of interstitial sites available. ∆𝐻𝐹 is the enthalpy of formation of one
Frenkel defect. If ∆𝐻𝐹 is the enthalpy of formation of one mole of Frenkel defects the
1Τ2 −∆𝐻𝑓
expression becomes: 𝑛𝑓 ≈ 𝑁𝑁𝑖 exp
2𝑅𝑇

Knowing the enthalpy of formation for Schottky and Frenkel defects, one can estimate how
many defects are present in a crystal.
Assuming ∆𝐻𝑠 = 5×10-19 J, the proportion of vacant sites ns/N at 300 K is
6.12×10-27, whereas at 1000K this increases to 1.37×10-8.At room temperature
there are very few Schottky defects, even at 1000K there are only about 1 or 2
defects per hundred million sites. Depending on the value of ∆𝐻, a Schottky or
Frenkel defect may be present. The lower ∆𝐻 dominates, but in some crystals it is
possible that both types of defects may be present.
−𝑄𝑣
Equilibrium concentration varies with temperature, 𝑁𝑉 = 𝑁 exp
𝑘𝐵 𝑇
𝑁𝑣 is the no of defects
𝑁 is the no of potential defect sites, 𝑄𝑣 is the activation energy,
 Estimating Vacancy Concentration
1. Find the number of vacancies in 1 m3 of Cu at 1000℃.
8.4𝑔 𝑔 𝑒𝑉
Given, 𝜌 = 𝑐𝑚3 , 𝐴𝐶𝑢 = 63.5 𝑚𝑜𝑙 , 𝑄𝑣 = 0.9 𝑎𝑡𝑜𝑚 , 𝑁𝐴 = 6.02 × 1023 𝑎𝑡𝑜𝑚𝑠/𝑚𝑜𝑙
𝑁
Solution: For, 1 m3, 𝑁 = 𝜌 × 𝐴 𝐴 × 1𝑚3 = 8 × 1028 𝑠𝑖𝑡𝑒𝑠
𝐶𝑢
𝑁𝑣 = 2.7 × 10−4 8× 1028 𝑠𝑖𝑡𝑒𝑠 = 2.2 × 1025 vacancies

2. The moles of Schottky and Frenkel defects in an ionic crystal is given as

𝑁𝑆 = 𝑁0 𝑒 −𝐸/2𝑅𝑇 and 𝑁𝐹 = 𝑁0 𝑁𝑖 𝑒 −𝐸/2𝑅𝑇

where 𝑁0 is the number of ideal lattice points=2,
𝑁𝑖 is the number of available interstitial sites =1
and 𝐸 is the activation energy of the formation of respective defect.
For crystal, the activation energies of formation of these defects are 46 × 103 𝐶𝑎𝑙 and
73.6 × 103 𝐶𝑎𝑙 respectively

The mole fraction of Frenkel defects in a crystal at is,

−73.6×103
𝑁𝐹 = 𝑁0 𝑁𝑖 𝑒 −𝐸/2𝑅𝑇 = 2 × 1 × 𝑒 2×2×1000 =1.41 × 10−8
 Problems
(a) The fraction of point defects in a solid can be predicted by an Arrhenius equation:
−𝐸𝑑𝑒𝑓𝑒𝑐𝑡
𝑛𝑑𝑒𝑓𝑒𝑐𝑡𝑠
= 𝐶𝑒 𝑘𝑇
𝑛𝑠𝑖𝑡𝑒𝑠

A material has a defect fraction of 9.1 × 10−4 at 900℃ and a defect fraction of
1.7 × 10−5at 700℃. Find 𝐸𝑑𝑒𝑓𝑒𝑐𝑡 , the energy of defect formation, for this material.
(a) Show that the number of Schottky defects is: ns = N exp(-AEs/2kT), where N is the
number of possible anion or cation sites in a lattice, AEs is the energy to form a
Schottky defect, k is the Boltzmann's constant (8.61x10-5 eV/K), and T is the
temperature.
(b) Calculate the number of Schottky defects in an MgO single crystal at 1320 °C.
The Schottky defect formation enthalpy of MgO is 6.6 eV. The value of the
elementary charge is 1.6 x 10-19 Coulomb.
(c) Calculate the mobility of the Schottky defects in MgO at 1320 °C if the measured
conductivity is 5 x 10-4 Ohm-cm. The density of MgO is 3.58 g/cm3. The molecular
mass of MgO is 40.3 g/mol. The lattice constant of MgO is 0.4212 nm.
 Solid solutions- Hume-Rothery rules
The Hume-Rothery rules, named after William Hume-Rothery, are a set of basic rules
describing the conditions under which an element could dissolve in a metal, forming a
solid solution. There are two sets of rules, one which refers to substitutional solid
solutions, and another which refers to interstitial solid solutions.
For interstitial solid solutions, the Hume-Rothery rules are:
1. Solute atoms must be smaller than the interstitial sites in the solvent lattice.
2. The solute and solvent should have similar electronegativity.

For substitutional solid solutions, the Hume-Rothery rules are:

✓ The atomic radii of the solute and solvent atoms must differ by no more than 15%.
✓ The crystal structures of solute and solvent must match. Complete solubility occurs
when the solvent and solute have the same valency.
✓ A metal will dissolve a metal of higher valency to a greater extent than one of lower
valency.
✓ The solute and solvent should have similar electronegativity. If the electronegativity
difference is too great, the metals will tend to form intermetallic compounds instead
of solid solutions.
 Application of Hume-Rothery rules- Solid solutions
➢ An example of a substitutional solid solution is found for copper and nickel. These
two elements are completely soluble in one another at all proportions.
➢ About the aforementioned rules that govern the degree of solubility, the atomic
radii for copper and nickel are 0.128 and 0.125 nm, respectively,
➢ both have the FCC crystal structure, and their electronegativities are 1.9 and 1.8 ;
➢ finally, the most common valences are +1 for copper (although it sometimes can be
+ 2) and +2 for nickel.
➢ For interstitial solid solutions, impurity atoms fill the voids or interstices among the
host atoms. For metallic materials that have relatively high atomic packing factors,
these interstitial positions are relatively small. Consequently, the atomic diameter of
an interstitial impurity must be substantially smaller than that of the host atoms.
➢ Carbon forms an interstitial solid solution when added to iron; the maximum
concentration of carbon is about 2%. The atomic radius of the carbon atom is much
less than that for iron: 0.071 nm versus 0.124 nm.
 Application of Hume-Rothery rules- Solid solutions
➢ Would you predict more Al or Ag to
dissolve in Zn?
More Al because size is closer and
value is higher. But not too much
because of the structural differences
–FCC in HCP.
➢ More Zn or Al in Cu?
Surely Zn since size is closer causing
distortion (4% vs 12%)
 line defect (1-dimensional)
1D, Linear defects: distorted atomic configurations are extended along a line and have
microscopic dimensions in the directions perpendicular to the line

mediates

• Lattice distortions are centered around a line.

• Formed during Solidification, Permanent Deformation or Vacancy condensation
Dislocations make slip 1000 times easier, which is why metals deform easily
• Slip of atom planes over each other due to deformation occurs one atom row at a
time, analogous to caterpillar motion or moving a pile of bricks one at a time
•
line defect (1-dimensional): Dislocations
Dislocations are linear defects, around which the atoms of the crystal lattice are
misaligned. There are three basic types of dislocations:
1. edge dislocation
2. screw dislocation
3. “mixed" dislocations, combining aspects of both types.
The concept of dislocation was first suggested by Tyler et al. in 1934. In 1956,
Hirsch et al. confirmed the existence of dislocation using transmission electron
microscopy. The mechanical properties of the metal are affected by dislocations.
 Edge Dislocations
Edge dislocations are caused by the termination of a plane of atoms in the
middle of a crystal. In such a case, the adjacent planes are not straight, but
instead bend around the edge of the terminating plane so that the crystal
structure is perfectly ordered on either side

If one of the vertical planes does not extend to the full

length, but ends in between, within the crystal, then such
a defect is known as edge dislocation. In perfect crystal,
atoms are arranged in both vertical and horizontal planes
as shown in Fig . From the figure it is clear that the atoms
are in perfect equilibrium in their positions and all bond
lengths are in an equilibrium state.
 Edge Dislocations
➢ If one of the vertical planes does not extend to the
full length, but ends in between within the crystal
as shown in Fig. it is called edge dislocation.

➢ Because of dislocation, (i) just above the

discontinuity, the atoms are squeezed and are in
state of compression and (ii) just below the
discontinuity; the atoms are pulled apart and are in
state of tension.

The distorted configuration spreads all along the edge into the crystal. The
maximum distortion is centered around the edge of the incomplete plane. This
distortion represents a line imperfection and is called an edge dislocation.

positive edge dislocation “┴” negative edge dislocation “┬”

 Screw Dislocations
The screw dislocation is more difficult to visualize but comprises a structure in
which a helical path is traced around the linear defect (dislocation line) by the
atomic planes of atoms in the crystal lattice. The screw dislocations are also known
as Burger dislocations. These dislocations arise due to the displacement of atoms
in one part of a crystal relative to the other part [forming a spiral ramp around the
dislocation line].

Consider a perfect crystal having regular

periodic arrangement of atoms. When one face
of the crystal is cut midway along AB, and
applying a shear stress parallel to the cutting
plane P. Let the crystal on the right side of the
cut be shifted (sheared) relative to that on the
left side by an amount of ‘b’, as shown in figure.
 Screw Dislocations
➢ From the figure one can see that the shift has occurred for the length of one
atomic spacing in the predominant part of the crystal and reached the line OO1.

➢ Away from the line OO1, the crystal structure is undisturbed and shows an
ordered atomic arrangement.

➢ Along the cut boundary, the atoms get

displaced and two regions will be in
mismatched condition i.e., dislocation of atoms
take place around the edge line AB known as
dislocation line.

➢ From the top surface, the dislocation of atoms

will be in the form of screw or spiral around AB.
Hence, this dislocation is known as screw
dislocation.
 Burger Vector
➢ Dislocations are quantitatively described by the Burger vector, and are donated
by ‘b’. The magnitude and direction of the lattice distortion associated with a
dislocation is called the Burger vector.

➢ The magnitude of the Burger vector is found by drawing a closed circuit around
the dislocation line. This circuit is called Burger’s circuit.

Consider a perfect crystal as shown in Fig-a. In fig. starting

from point A, we move towards right by 5 steps, move down
by 4 steps, then move towards left by 5 steps, and finally go
up by 4 steps to reach point A and the Burger circuit gets
closed.
Consider the case of edge dislocated crystal shown in Fig-a
Fig-2. When the same operation is performed on the
crystal, we end up at point B instead of the starting
point A. Now, we have to move an extra step to return
to point A to close the Burger circuit. The magnitude
and direction of the step is called Burger Vector.

Burger vector = 𝐵𝐴 = 𝑏
The Burger vector is perpendicular to the edge dislocation Fig-b
 Burger Vector

Fig-a Fig-b

➢ Consider the Berger circuit in a crystal that contains screw dislocation. In the perfect
crystal, starting from P, if we trace the Burger circuit, the circuit is closed path
PMNOP as shown in Fig-a.

➢ In the case of a crystal with a screw dislocation shown in Fig. (b), the circuit would
not be completed and requires an extra step b = FA, parallel to the dislocation axis
to close the circuit. This additional vector b is called Burger vector.

The Burger vector is parallel to the screw dislocation

 Burger Vector
✓ In the case of Screw dislocation, the spiral stacking of
crystal planes leads to the Burgers vector being
parallel to the dislocation line.

✓ The force required to form and move a screw

dislocation is somewhat greater than that required to
initiate an edge dislocation.

✓ Without breaking the continuity of the lattice, the

plastic deformation is possible under low stress.

✓ Screw dislocation distorts

the crystal lattice for a
considerable distance from
the center of the line and
takes the form of spiral
distortion of the planes.
 Dislocation movement
➢ Dislocation moves in steps. The edge dislocation at P moves to Q in steps as
depicted by the red (half-plane) and blue atoms. This movement is analogous
to the movement of a caterpillar.

➢ When the half-plane reaches a free surface it produces a slip step. Edge
dislocations can move only on the slip plane while screw dislocations do not
have a fixed glide plane.

➢ Since plastic deformation takes place by the movement of dislocations, any

hindrance to their motion will increase the strength of metals.
 Mixed Dislocation
Dislocations of both types, i.e., combinations of edge and screw, are closely
associated with the crystallization as well as deformation. This dislocation has
both edge and screw character with a single Burgers vector consistent with the
pure edge and pure screw regions.
 Problems
1. Indicate ‘edge dislocation’ and ‘screw dislocation’
with the help of arrows. Also, write about the alignment
of Burger’s vector b concerning the dislocation line for
the two dislocations as you see in the figure.

2. Dislocations are described by the Burger’s vector.

Edge and screw dislocations are shown to the right
as the end of the dislocation line passes through a
simple cubic a lattice with lattice parameter, 𝒂.
(i) How long is the Burger’s vector (units of 𝒂)?
(ii) Is A or B the screw dislocation?
(iii) Is b parallel or perpendicular to the dislocation
line at an edge dislocation?
(iv) What is the volume of a simple cubic unit cell in
terms of 𝒂?
(v) If the model represents a diamond, how many
atoms are actually in each unit cell?
(vi) If the model is for silicon, how many atoms are
present in each unit cell?
3. The figure shows a sketch of a crystal
containing some dislocations.
(a) identify all the dislocation lines in the
crystal and the appropriate dislocation
line and Burgers vectors.
(b) Construct a Burgers circuit around the
entire area ABCD. What is the
resultant Burgers vector?
(c) shows that the resultant Burgers vector
is equal to σ𝑁𝑖=1 𝑏𝑖

4. The figure shows a screw dislocations.

Draw a circuit and show the Burgers
vector.
5. (a) Which of the following figures corresponds to a screw dislocations?
(b) Draw the Burgers vector direction for both directions shown below.
 Surface Defects (2-dimensional)
The regions of distortions that lie about a surface having a thickness of a few
atomic diameters are known as surface defects. Surface defects are two-
dimensional defects that separate two regions of the crystal. Surface
imperfections are metastable imperfections. If the crystal is heated close to its
melting point, many of the surface imperfections disappear.
Surface defects are of four types
1. External surfaces
2. Grain boundaries
3. Twin boundaries
4. Staking faults
External surfaces: The surface of a crystal itself is a defect. The surface atoms
have formed bonds with neighbors only on one side, whereas the atoms inside the
crystal formed bonds with neighbors on either side of them. Since the surface
atoms are not bonded to the maximum number of nearest neighbors, they are in a
state of higher energy than the atoms in the interior of the crystal. This gives rise to
surface energy. The crystal tends to minimize the total surface area to reduce the
surface energy, but it is not possible because solids are mechanically rigid.
 Grain Boundaries
The most important defect in crystalline samples is the grain boundary. Grain
boundaries are 2D defects in the crystal structure. A grain boundary is the
interface between two grains, or crystallites in a polycrystalline material. They
tend to decrease the electrical and thermal conductivity of the material.

Grain boundaries are illustrated in Fig (a). Grain boundaries disrupt the motion
of dislocations through a material, Fig (b). Therefore, reducing crystallite size is
a common way to improve mechanical strength.
 Twin Boundaries
A region in which a mirror image of a structure exists across a boundary is known
as a twin boundary. They are formed during plastic deformation and
recrystallization. They may be produced by shear deformation.

The atomic arrangement on one

side of a twin boundary is a
mirror reflection of the
arrangement on the other side as
shown in Figure.

➢ At one boundary, the orientation of atomic arrangement changes, whereas at

the other boundary, it is restored back.

➢ Hence, one side of a twin boundary is a mirror reflection of the other side.

➢ The region between the pair of boundaries is called twinned region.

➢ Twin boundaries are identified under an optical microscope.

 Staking Faults
Stacking faults are planar surface imperfections caused by faults in the
stacking sequence of atomic layers in crystals.

In FCC crystal we have three different

stacking layers ABC (Fig. a), while in
HCP stacking we have only two
different layers BC (Fig. b). Hence,
when FCC crystal grows we have the
stackings as …….. ABCABCABCABC ………..

While growing, if the plane A is missing then we get the sequence

 Staking Faults
➢ Thus, the sequence is interrupted and a stacking fault is produced.

➢ Therefore, we find that the stacking in the missing region becomes

HCP.

➢ The stacking faults are usually produced during the growth of the
crystals.

Stacking faults are observed in FCC metals

 Volume defects
➢ Volume defects are two-dimensional defects.

➢ Volume defects such as cracks may arise in crystals during the

process of crystal growth.

➢ While growing, any possible small electrostatic dissimilarity

between the stacking layers may result in a crack. A large vacancy
may arise due to missing clusters of atoms which is a volume
defect.

➢ Inclusion of foreign particles or non-crystalline regions of

dimensions of at least 10-30Å also belongs to the category of
volume defects.

➢ Using optical microscopes, the presence of volume defects can be

detected.

➢ Interferometric techniques can also be applied to study the volume

defects.
 TSK model
Most surface defects can be illustrated schematically in terms of a model, called
the terrace-step-kink or TSK model, as shown in Figure below. It is also referred to
as the terrace-ledge-kink or TLK model. The TSK model portrays a simple cubic
crystal, in which each atom in the lattice is represented by a cube or a sphere.

The names for the various atomic positions in the TSK model.
This graphic representation is for a simple cubic lattice.