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Crystallographic imperfections:

A perfect crystal, with every atomof the same type in the correct position, does not exist. All
crystals have some defects. Defects contribute to the mechanical properties of metals. In fact,
using the termdefect is sort of a misnomer since these features are commonly intentionally
used to manipulate the mechanical properties of a material. Adding alloying elements to a metal
is one way of introducing a crystal defect. Nevertheless, the termdefect will be used, just this is
not enough to say that crystalline defects are not always bad. There are basic classes of crystal
defects:
1. Point defects or zero-dimensional defects:
i) Vacancy, ii) Schottky defects, iii) Interstitialcy, iv) Frenkel defect,
v) Compositional defects: a) Substitutional impurity, b) Interstitial impurity;
vi) Electronic defects;
2. Line defects or one-dimensional defects or Dislocations
i) Edge dislocation; b) Screw Dislocations
3. Surface defects or Planar defects: a) Grain boundaries; b) Tilt boundaries; c) Twin
boundaries; d) Stacking fault.
4. Volume defects or three dimensional defects.
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 atomis an extra atomthat 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 atomis an atomof a different type than the bulk atoms, which has replaced one of the
bulk atoms in the lattice. Substitutional impurity atoms are usually close in size (within
approximately



















Point defects:
Point defects are imperfect point like regions in a crystal. The typical size of a point defect is one
or two atomic diameters.
These defects are completely local in effect e.g., vacant lattice site.
Point imperfections are always present in crystals and their presence results in a decrease
in the free energy.
The point defects may be created as follows:
i) By thermal fluctuations
ii) By quenching froma high temperature
iii) By severe deformation of the crystal lattice e.g., by hammering or rolling. While the lattice
will retain its general crystalline nature, numerous defects are introduced.
iv) By bombardment of atoms with external high energy particles, e.g., fromthe beamof the
cyclotrons or the neutrons in a nuclear reactor.
The various point defects are discussed below:
1. Vacancy: A vacancy is the simplest point defect and involves a missing atom within a metal.
These defects may come up as a result of imperfect packing during the original crystallisation.
They may also arise fromthermal vibration of the atoms at high temperature.
2. Schottky imperfections: These are closely related to vacancies but are found in compounds
which must maintain a charge balance. They involve vacancies of pair of ions of opposite
charges. This type of defect is dominant in alkali halides.
3. I nterstitialcy: This type of defect occurs when an extra atomof the same size of different or
same element is added to the crystal lattice particularly when the packing factor is low. This
results in atomic distortion. The foreign atom may formadded alloying agent or simply an
impurity. The vacancy and the interstitialcy are therefore reverse phenomena.
4. Frenkel defect: In ionic crystals, the formation of point imperfections is subject to the
requirement that the overall electrical neutrality is maintained. An ion displaced from a regular
site to an interstitial site is called a Frenkel defect. As cations are generally smaller ions, it is
possible for them to get displaced into the void space. Anions do not get displaced like this, as the
void space is too small for their size. A Frenkel imperfection does not change the overall
electrical neutrality of the crystal. The point imperfections in silver halides and CaF
2
are of
Frenkel type. The interstitialcies and Frenkel defects are less in number than Vacancies and
Schottky defects, because additional energy is required to force the atoms into the new position
and the closed-packed structures have still fewer interstitialcies and Frenkel defects than
Vacancies and Schottky defects. When Ionic crystals do not correspond to exact stoichiometric
formulae, defect structures are produced and such defect structures have an appreciable
concentration of point imperfections.
5. Compositional defects:

a) Substitutional impurity: A Substitutional impurity (solute) in ant crystalline matrix is a point
defect. It refers to foreign atomthat substitutes for or replaces a parent atomin the crystal.
Aluminiumand phosphorous doped in silicon are Substitutional impurities in the crystal.

b) I nterstitial impurity: An interstitial imperfection is also a point defect. It is a small sized
atomoccupying the void space in the parent crystal without dislodging any of the parent atoms
fromtheir sites. An atom can enter the interstitial site when it is substantially smaller than the
parent atom. In close-packed structures, the largest atomthat can fit into the octahedral and
tetrahedral voids have radii 0.414r and 0.225r respectively, where r is the radius of the parent
atom. Evidence in favour of the above is found when carbon is an interstitial solute in iron. It
occupies the tetrahedral voids in the high temperature formof iron. The iron atomin FCC crystal
has a radius of 1.29 , whereas the carbon atomhas a radius of 0.71 (covalent radius of in
graphite). The carbon radius is clearly larger than 0.414 x 1.29 =0.53 , which is the size of the
octahedral void. Therefore there are strains around the carbon atoms in the FCC iron, and
solubility is limited to 2 wt %. In the roomtemperature BCC iron crystals, the voids are still
smaller and hence the solubility of carbon is very limited, that is only 0.008 wt %.
Trivalent cations such as Fe
+3
, and Cr
+3
can substitute for Al
+3
ions in the Al
2
O
3
crystals. If,
however, the valency of the Substitutional impurity is not equal to the parent cation, additional
point defects may be created due to such substitution. As an example, a divalent cation Ca
+2
substituting for a univalent parent ion such as Na
+
will, at the same time, create a vacant cation
site in the crystal so that electrical neutrality is maintained.

The presence of a point imperfection introduces distortions in the crystal. If the imperfection is a
vacancy, the bonds that the missing atoms would have formed with its neighbours are not there.
In the case of an impurity atom, as a result of the size difference, elastic strains are created in the
region of the crystal immediately surrounding the impurity atoms. The elastic strains are present
irrespective of whether the impurity atomis larger or smaller than the parent atom. A larger atom
introduces compressive stresses, and corresponding strains around it, while a smaller atomcreates
a tensile stress-strain field. Similarly, an interstitial atomproduces strains around the void it is
occupying. All these factors tend to increase the enthalpy (or the potential energy) of the crystal.
The work required to be done for creating a point imperfection is called the enthalpy of
formation (H
f
) of point imperfection. It is expressed in kJ mole
-1
or eV /point imperfection.

The concept of equilibriumand kinetics are intimately associated with the basic thermodynamic
parameters. Pressure P and Temperature T are familiar intensive parameters ( as these do not
depend on the quantity of materials). As opposed to these, there are extensive parameters (which
depend on the quantity of materials that comprises the system) such as Internal energy (E),
Enthalpy (H), Entropy (S), Free Energy (G) etc.

Internal energy at a temperature T is given by
E = E
0
+ ,
Where E
0
is the internal energy of the material at 0 K and C
v
is the specific heat at constant
volume.

Internal energy = POTENTIAL ENERGY (vibrational + rotational energy terms) + KINETIC
ENERGY (Translational energy= mv
2
; m= mass, v= velocity).

The enthalpy or heat content (H) of a material is defined as
H = H
0
+ , where H
0
is the enthalpy at 0 K and C
p
is the specific heat at constant
pressure.

E & H are related by the expression H = E + PV (Total Heat content = Internal energy +
External energy). External energy = PV or pressure-volume energy i.e., Mechanical Energy.

For a condensed systems like liquid and solid state, at atmospheric pressure, PV termis
negligible so that E H. This approximation can be used in most of the problems concerning the
solid materials.

H
0
represents the enthalpy at 0 K of the solid material. The gaseous state of the material is taken
as the reference zero energy state. To indicate the systemhas lost energy, H
0
is written with a
negative sign. As the temperature increases from0 K, the material absorbs heat fromthe
surroundings and H increases. The solid melts on reaching the melting point and a further
quantity of heat H called the enthalpy of fusion is added at the melting temperature. When the
entire solid has melted, the temperature of the liquid may further increase with the absorption of
more energy.

Al the energy that a systempossesses is not available as work during a chemical change. That
part of the energy which can become available as work is called the Gibbs free energy (or simply
the Gibbs energy). The part which cannot released as work is called the bound energy. Another
thermodynamic function called entropy defines the relationship between the total energy and the
Gibbs energy by the expression
G = H TS
Where, G, H, T & s stand for Gibbs free energy, Enthalpy, absolute Temperature& Entropy of the
systemrespectively. The change in free energy may then be expressed as G = H - T. S
As the temperature increases, H increases; but TS increases more rapidly than H and so G
decreases with increasing temperature.
Gibbs energy is used as the criterion of stability. The most stable state of a material is that which
has the minimumGibbs energy. For a process to occur spontaneously, the Gibbs energy must
decrease during the process. Then, for a spontaneous process to occur at constant temperature
and pressure,
We can write G = (H - T. S) < 0
Only if there is no change in entropy as in the case of a tilting block or any other common
mechanical equilibrium, G can be replaced by H as a criterion of stability ( S=0)

This means that the stability of a systemrefers to the lowest potential energy or enthalpy. Several
chemical reactions are known to be endothermic, that is, they absorb heat during the reaction
making H positive. However they may occur spontaneously indicating that G is negative, TS
> H.

The entropy of a systemis generally looked upon as the sumof the two entropy terms as under.

Total entropy =Thermal Entropy +Configurational Entropy

Normally, entropy is a measure of the thermal disorder as a major part. The solid state is
characterised by random vibration of atoms about their mean position. There are two important
parameters in atomic vibration in a solid material; one is frequency of vibration, and the other is
ii) amplitude of vibration. Frequency of vibration does not considerably vary with temperature
but the amplitude of vibration varies significantly with temperature. In the liquid state, the atoms
have more freedom and also can move past one another. Consequently, the entropy in the gaseous
state of a substance is much more than in the liquid state and that in the liquid state is
considerably more than that in the solid state.

At constant pressure, the entropy S of a systemis given by S =
The entropy of a material at 0 K is zero, in contrast to enthalpy and internal energy terms, which
have non-zero negative energy terms at 0 K. The entropy increases with increasing temperature.


In addition to the thermal entropy, a system may also possess Configurational Entropy, which is
dependent on the configuration of the system. By virtue of the fact that a point imperfection is
distinguishable from the parent atom, the Configurational entropy of a crystal increases from zero
for a perfect crystal to positive values with increasing concentration of the point imperfection.
Although mass transport through crystals may result from mechanisms other than vacancy
motion, the vacancies and their motions are attractive because unlike other defects, vacancies
exist at equilibriumin all crystals. Suppose the energy E
v
is required to create a single vacancy. In
solids, PV changes very little, and energy and enthalpy are essentially the same. The entropy of
the mixture of a full and vacant lattice sites in a crystal is calculated in exactly the same manner
as the Configurational entropy of a binary alloy.

Let us consider that one mole of binary solid solution or an alloy containing N
A
of component A
and N
B
atoms of component B. In the crystal structure of the solid solution there are, therefore,
(N
A
+N
B
) sites for the atoms. There are many ways (say, W) of arranging the atoms on the sites.

In fact there are
alternative arrangements [Frompermutation and combination of N
A
& N
B
].
Statistical mechanics following Maxwell-Boltzmann definition shows that the Configurational
entropy due to existence of such alternative arrangements is S =k ln W,

Where, k is Boltzmann constant and W is the number of different configurations of equal
potential energy in which the system can exist. The probability of a system existing in a
disordered configuration is almost unity. One mole of a solid contains more than 10
23
atoms. If
we mix two different kinds of atoms randomly in a solid, we end up with an extremely large
number of distinguishable configurations and an appreciable amount of Configurational entropy.
Sine w can never be less than 1 , the Configurational entropy may be either zero or positive. It is
zero for an absolutely pure solid consisting of the same kind of atoms on all its sites or for a
perfectly ordered solid like a compound.

If we consider total number of sites as N in a crystal (assuming N =N
A
+ N
B
) and replacing N
A

by n as the number point imperfections & automatically the number of perfect sites in the crystal,
if assumed to be N
B
=(N n); Considering that configurational entropy is zero for a pure or
perfectly ordered crystal or before mixing the two components (N-n) & n we may write
S = k ln = k ln = k [ln N! ln n! ln (N-n)!]
Following Sterlings approximation when n 1, ln n! =n ln n n
S = k[ N ln N (N-n) ln (N-n) n ln n ]

When we introduce n point Imperfections in one mole of crystal, the change in the free energy
G of the crystal can be written as

G = H T S = n H
f
k T [N ln N (N-n) ln (N-n) n ln n],

When, N is Avogadros number. The equilibriumstate of the crystal will correspond to the
minimumin its free Energy, as shown below in the figure.

Fig: The variation of G (Gibbs free energy) with the number of point imperfections n.
Minimum in G also corresponds to the minimum in G (considering negative sign). Then by
setting


G =0; we obtain the following expression
(nH
f
RT[ N ln N (N-n) ln (N-n) n ln n ]) =0
Or, H
f
=RT [N ln N (N-n) ln (N-n) n ln n]

Or, [N ln N (N-n) ln (N-n) n ln n] =
RT
Hf A

Or, N ln N (N-n) ln (N-n) n ln n =
RT
Hf A

Or, 0 N ln (N-n) + [n ln (N-n)] n ln n =
RT
Hf A

n N
N

+ln (N-n)
n N
n

1 ln n =
RT
Hf A

Or,
n N
N


n N
n

1 +ln (N-n) ln n =
RT
Hf A


Or, 1 1 +ln
n
n N
=
RT
Hf A

ln
n N
n

=
RT
Hf A


n N
n

=
e RT
Hf
A

Or,
N
n
=
e RT
Hf
A

; since N >>n, in a crystal,


N n N


Problem:

1. Calculate the ratio of the number of vacancies in equilibrium at 300 K in aluminium
to that produced by rapid quenching from 800 K. Given that enthalpy of formation
(H
f
)of vacancies in Aluminium is 68 kJ mole
-1
.

Ans: We know that equilibrium concentration of vacancies in any crystal can be calculated
using the following expression,


N
n
=
e RT
Hf
A

; where n=number of vacancies introduced or created in a crystal


Total number of sites in the crystal =N

R =universal gas constant =8. 314 kJ mole
-1
K
-1

T
1
=300 K for the equilibrium concentration of vacancies n
1

T
2
=800 K for the equilibrium concentration of vacancies n
2
Given H
f
=68 kJ mole
-1

n
n
2
1 =
e RT
Hf
1
A


e RT
H f
2
A


=
e
H
T T
f
R
|
|
|
|
|
.
|

\
|

2
1
1
1
1
=
e
3
10 68
800
1
300
1
314 . 8
1

|
|
|
.
|

\
|
=3.989
x 10
8


Problem 2:
In aluminium crystals, the number of vacancies triples itself, on increasing the
temperature from 300 to 312.5 K. Calculate the enthalpy of formation of vacancies.
Ans: use the formula as above.

N
n
=
e RT
Hf
A

; where n=number of vacancies introduced or created in a crystal


Total number of sites in the crystal =N

R =universal gas constant =8. 314 kJ mole
-1
K
-1

T
1
=300 K for the equilibriumconcentration of vacancies n
1

T
2
=312.5 K for the equilibriumconcentration of vacancies n
2
Given,
n
n
2
1
=
3
1
Calculate : H
f


Problem3
Arrive at an order of the magnitude of the value for the concentration of vacancies in any
elemental crystal just below its melting point fromthe following data.

Element H
f
kJ mole
-1
Melting point
0
C
Pb 48 327
Ag 106 961
Cu 120 1083
Ans: 10
-4
to 10
-5



DI SLOCATI ONS

Q 1. a) Define dislocations.
b) Explain with the help of sketches two extreme types of dislocations and also c) the role of
dislocations in the mechanical properties of the metals. 15 Marks

Ref: i) Guy, ii) Hayden, Moffat & J ohn Wolf, iii) Raghavan, iv) Rajput & v) Internet docs
Answer:

a) Imperfections or defects in the crystal structure are practically common to most of the
materials which are utilised in imparting different electrical, electronic and mechanical properties
to materials of our interest. Imperfections are present in the crystals are either natural as a result
of stacking fault during the growth or artificially built in the structure of the crystal and suitably
maneuvered in terms of their types, concentration, orientation or configuration.
The lack of periodicity in parts of the crystals lattice introduced during the growth of the crystals
fromthe melt or during plastic deformations is termed as imperfection or defects. The types of
imperfections envisaged in the crystal lattices are i) point defects, ii) line imperfection, iii) surface
defects & iv) volume defects. Out of all the above imperfections, line imperfections are very
important in regard to the mechanical behaviour of metals when subjected to stress, in particular
resulting in deformation.

Line imperfections are called dislocations. Line imperfections are one-dimensional
imperfections, as a line is one-dimensional. They are instrumental in affecting the breaking stress
and plastic properties and chemical properties of crystalline materials and metals in particular.
The importance of dislocations lies primarily in the fact that they can move.

B) The basic two extreme types of dislocations are observed in the crystals.
i) Edge dislocation (or Taylor-Orowan dislocation)
ii) Screw dislocation (or Burgers dislocation)
Any general dislocation in a real crystal is a mixture of these two extreme types. These may be
regarded as the components of general dislocation.

i) Edge dislocation:
An edge dislocation is a defect where an extra half-plane of atoms is introduced mid way through
the crystal, distorting nearby planes of atoms.
This dislocation has the following properties:
- A line direction, which is the direction running along the bottomof the extra half
plane, and due to the existence of this type of distortion in the crystal, tensile,
compressive and shear fields, may be present.
- Burgers vector which describes the magnitude and direction of distortion to the
lattice. I n an edge dislocation, the Burgers vector (BV), denoted by the
symbol b, is perpendicular to the line direction. The BV characterizes a
dislocation.


- Burgers vector is described by drawing a rectangle in the region being
investigated by connecting an equal number of atoms on opposite sides of the
centre of dislocation. I n case of an edge dislocation in a real crystal, the
circuit traced as above fail to close. The circuit so traced is known as
Burgers circuit.
- I n a real crystal however, the atoms just above the edge incomplete plane
are squeezed together and are in a state of compression. J ust below the edge,
the atoms are pulled apart and are in a state of tension.
- The edge dislocations of opposite nature are represented by the symbol &
denoting the insertion of extra incomplete atomic plane from the top and
bottom of the crystal respectively.
- A pure edge dislocation exhibits both climb and glide motion.
Unlike that in a perfect crystal, the atoms in real crystals, having dislocations are shifted from the
equilibrium positions and the bond lengths are drifted from the equilibrium value. The bond
lengths are stretched to above the normal value. The distorted configuration extends all along the
edge into the crystal.
The plane over which the displacement of atoms is done to cause a dislocation is called the slip
plane and the region on the slip plane over which the displacement of atoms terminates is called
the slipped part of the slip plane.





The stresses caused by an edge dislocation are complex due to its inherent asymmetry.

ii) Screw dislocation:
When a part of the crystal from the top or bottom is shifted by one interatomic distance to the left
or right with respect to the bottomor top part of the crystal respectively, screw dislocation results












in a crystal. The screw dislocation occurs at the boundary between the displaced and un-displaced
parts of the slip plane as shown in the figure.



The screw dislocation is characterized by the following general criteria:

- The Burgers circuit is drawn in the region under investigation by tracing the equal
number of atoms on opposite sides of the centre of dislocation and the Burgers circuit
fails to close, if any screw dislocation exists in the region.
- Burgers vector is determined by the step needed to close the circuit and the step is
denoted by b and has the same direction as the direction of dislocation line i.e. Burgers
vector is parallel to the screw dislocation line.
- The atomic bonds in the region immediately surrounding the screw dislocation line
undergo shear distortion and the dislocation line appears to be the vertical pillar of a
spiral staircase, when compared.
- Screw dislocations are represented by or depending on whether the Burgers
vector and dislocation lines parallel or anti-parallel.
The identification of a screw dislocation may be more precisely described as under:
- Screw dislocation may originate froma partial slipping of section of crystal plane.
- Shear stresses are associated with this type of dislocation and the extra energy is stored as
elastic strain energy along the dislocation.
- The successive planes of atoms are transferred into the surface of the helix of screw.
- A screw dislocation has its displacement of Burgers vector parallel to the linear
imperfection but there is distortion of the plane.
- In case of a screw dislocation, the complete plane of atoms normal to the dislocation line
does not exist. Rather all the atoms lie on a single surface spirally from one end to the
other with dislocation line as the axis of spiral. The displacement of the atoms from their
original position in a perfect crystal is given by the equation:

2
b
r = , where r =the displacement along the direction;
=the angle measured fromsome axis perpendicular to the dislocation line;
If = 2, the displacement becomes b, indicating that b is the measure of the strength of
screw dislocation.
- A screw dislocation does not exhibit climb motion but glide motion only.

Mixed dislocations:
Any general dislocation line in a real crystal can be resolved into two extreme types of
dislocation such as edge & screw dislocations. Due the combined effect of two different types
of dislocations having burgers vector each being perpendicular to the other, the resultant
displacement of the mixed dislocation is a curved line rather than the linear lines as in the
case of pure edge or screw dislocations.
Dislocations have certain other geometrical characteristics:
- When the vector sum of the Burgers vector of different dislocations present in a crystal
meet at point, called the node, is zero. This is analogous to Kirchhoffs law for electrical
currents, meeting at a junction.
- A dislocation line cannot end abruptly within the crystal. It either ends at a node or at the
surface. Alternatively, it can close on itself as a loop.

c) Role of dislocations in the properties of materials and metals in particular: (5)

The dislocations, as it is believed, originate mainly when a crystal is stressed, but some may be
produced during the solidification of the metal, due to impurity atoms and thermal vibrations. In
good crystals the normal density of dislocation lines is around 10
8
/ cm
2
whereas in deformed
crystals it may be as high as 10
12
/cm
2
. There are certain salient points in relation to the role of
dislocation in the properties of materials and metals in particles.

i) Burgers vector; ii) Glide; iii) Climb; iv) Cross-slip; v) J ogs; vi) Width of dislocation

Role and significance of dislocation:
It is necessary to point out that i) The passage of dislocation through a crystal lattice requires
far less a stress than the theoretical shear stress and ii) The movement of the dislocation
through the lattice produces a slip or slip band at the free surface.

The cause of mobility of dislocations and their multiplication during deformations are
explained by the following considerations:
- When the metals undergo plastic deformation, some fraction of the deformation energy
(around 5%) is stored internally as strain energy around the dislocation produced and the
rest is dissipated as heat. Due to the dislocation produced by plastic deformation, some
amount of compressive, tensile and shear lattice strains are imposed into the vicinity of
the edge dislocation region; whereas for a screw dislocation, lattice strains are purely
shear only.
- Strain fields that exist around dislocations, which are influential in determining the
mobility of dislocations and their ability to multiply are important for explaining the
properties, mechanical or thermal behaviour of materials and metals in particular.
- The edge dislocation plays the role in the mechanism through slip for the simplest mode
of mechanical deformation.
- The screw dislocation plays an important role in the crystal growth.

As we know that plastic deformation in materials occurs through two basic modes called slip
and twinning, so the dislocations movement plays the key role in such deformation
mechanism. Both edge & screw dislocations are important in describing the cold-worked
state and its elimination by annealing process. The dislocation interactions are possible
between the edge, screw and mixed dislocations and for a variety of orientations of all of
them. These strain fields and associated forces are important in strengthening mechanismof
metals.

The presence of dislocations in crystals influences the following different mechanical
behaviours of metals under stress:
- Plastic deformation through slip & twinning.
- Shear strength of metals.
- Plastic deformations initiated by critically resolved shear stresses derived fromthe
applied tensile stress on the metallic articles.
- Influence of other imperfections on the dislocation movements in a crystal during
deformation.
- The effect of temperature on the stress to move a dislocation and hence the
mechanical behaviour of the metals.
- Multiplication of dislocations during deformations.
- Work-hardening and dynamic recovery due to applied stress.
- The effect of grain size, solute impurities, precipitate particles etc on the
dislocation motion and hence mechanical behaviour of the metals.
- Strengthening mechanismof metals.

Q2. What is a dislocation? (5) Describe the role of dislocations in explaining the mechanical
behaviour of metals? (10)
Ans:
The physical definition of line imperfections may be categorised as under:

- A linear disturbance of the atomic arrangement, which can move very easily on the slip
plane through the crystal, is known as dislocation. The line defects can therefore be
considered as the boundary between the two regions of a surface which are perfect
themselves but out of register with each other.

- In case of crystals it arises when one part of the crystal shifts or slips relative to the rest
of the crystal such that the displacement terminates within the crystal. However, if the
displacement does not terminate within the crystal but continues throughout the crystal, it
may not introduce any defect in the crystal.

- Mathematically, dislocations are a type of topological defect, sometimes called a soliton.

- There are two extreme primary types of dislocations, namely edge dislocations and screw
dislocations. Mixed dislocations are intermediate between these and they have the
characteristics of both. There may be huge number of dislocations of both extreme types
and mixed dislocations in a crystal.


Screw dislocation






Edge dislocation

- The tensile and compressive strains exit around an edge dislocation and shear strain
around a screw dislocation. Dislocations have distortional energy associated with them. If
we consider these strains as elastic strain, the elastic strain energy E per unit length of a
dislocation of Burgers vector b is given by E =
2
2
b
, where is the shear modulus of
the crystal.

- Two dislocations of opposite orientation, when brought together, can cancel each other
(this is the process of annihilation), but a single dislocation typically cannot "disappear"
on its own but by deformative forces to move the dislocation out of the boundary surface
of the crystals.

- The mathematical theory explains why dislocations behave as somewhat stable particles.
They can be moved about, but maintain their identity as they move, and ultimately move
out of the crystal by proper heat treatment.

- Thermodynamically, line imperfections are less stable than point imperfections, because
in the case of line imperfections, the enthalpy of the crystal increases much more rapidly
due to distortion around the dislocation than the entropy ( as the different regions of the
crystal are perfect themselves but out of register with each other.)

- In a crystal, the density of dislocation is measured by counting the number of points at
which they intersect at randomcross-section of the crystal. These points, called etch pits;
can be seen under the microscope, after chemical etching of a pre- polished surface.

Q2. Role of dislocations in the properties of materials and metals in particular: (10)

The dislocations, as it is believed, originate mainly when a crystal is stressed, but some may be
produced during the solidification of the metal, due to impurity atoms and thermal vibrations. In
good crystals the normal density of dislocation lines is around 10
8
/ cm
2
whereas in deformed
crystals it may be as high as 10
12
/cm
2
. In addition to the grain boundaries, each grain also
possesses small angle tilt boundaries separating crystallites with only a small mis-orientation with
respect to each other to yield sub-grains. Precipitates or second phase particles in the grain form
inter-phase boundaries. All these boundaries are the preferred sites where dislocations are
generated because the existing mis-arrangement in the atomic structure takes the shape of
dislocation on the application of stress.
There are certain salient points in relation role of dislocation in the properties of materials and
metals in particles.

- Burgers vector
The burgers vectors for CsCl and NaCl tend to be large (3.95 ) to make the ionic structure
electrically stable as the smaller BV would render the insertion of an incomplete plane half
way from body corner of CsCl to the body center and make the structure electrically
charged; but that for copper crystals, the same situation does not arise and the BV is
therefore 2.55 for a full dislocation.
- Dislocation movement
Dislocations move through the atomic planes inside the crystals by glide and climb motion
and J ogs in case of edge dislocation and cross-slip process in case of screw dislocation.

Role and significance of dislocation:

- The edge dislocation plays the role of the mechanism for the simplest mode of
mechanical deformation, slip.
- The screw dislocation plays an important role in the crystal growth.

Both are important in describing the cold-worked state and its elimination by annealing process

- It is necessary to point out regarding the role of dislocation that:

i) The passage of dislocation through a crystal lattice requires far less a stress than the
theoretical shear stress.
ii) The movement of the dislocation through the lattice produces a slip or slip band at the
free surface.
- To explain the properties, mechanical or thermal behaviour of materials and metals in
particular, several characteristics of dislocations are important, which include strain fields
that exists around dislocations, which are influential in determining the mobility of
dislocations and their ability to multiply.
- When the metals undergo plastic deformation, some fraction of the deformation energy
(around 5%) is stored internally as strain energy around the dislocation produced and the
rest is dissipated as heat. Due to the dislocation produced by plastic deformation, some
amount of compressive, tensile and shear lattice strains are imposed into the vicinity of
the dislocation region.
Whereas for a screw dislocation, lattice strains are purely shear only. These lattice distortions
may be considered to be strain fields that radiate fromthe dislocation line.
- The strain fields surrounding dislocations in close proximity to one another may interact
such that forces are imposed on each dislocation by the combined effect of all of its
neighbouring dislocations.
The dislocation interactions are possible between the edge, screw and mixed dislocations and for
a variety of orientations of all of them. These strain fields and associated forces are important in
strengthening mechanismof metals.

X ray studies show that during plastic deformation, the crystalline structure of metal is not lost,
even though more imperfections are introduced.
Plastic deformation in metals occurs by two basic modes called i) Slip & ii) Twinning. Slip is a
shear deformation and steps are created during plastic deformation by slip but the orientation of
all parts of the crystals remains the same before and after slip. Twinning, on the other hand,
changes the orientation of the twinned parts.
The slip mode of deformation is most common mode in many crystals at ordinary and elevated
temperatures. At low temperature, the mode of deformation changes over to twinning in a number
of cases.
Real crystals deformat a much lower stress than predicted by theoretical model calculations.
This discrepancy can be explained only on the basis of presence of dislocations present in the
crystals. The measured critically resolved shear stresses (CRSS) values should be associated with
the stress required to move a dislocation that is already present in a real crystal and not with the
stress required to shear a perfect crystal.
Normally, dislocations are ways present in real crystals. Whiskers are very thin but are free from
any dislocations. Such crystals can withstand stresses much higher tan the ordinary crystals,
without undergoing plastic deformation. If, however, dislocation is introduced accidentally, for
example, at the surface, the crystal abruptly loses all its strength and there is a big drop in the
stress required to cause further strain, which is permanent. The example of a copper whisker is
shown in the figure below.














Figure. : A copper whisker deforms plastically, as soon as dislocation is introduced, with a
big drop in the stress required to cause further deformation

The stress to move a dislocation is an important aspect in determining the behaviour of metals
under stress. In case of a crystal having broken bonds in the atomic planes of the crystal lattice of
a metal, the dislocations are called narrow dislocation, and in other cases where bonds are only
distorted above below the slip planes around the edge dislocation called wide dislocation. In
narrow dislocations, the row of atoms has to move a full one atomic distance in contrast to the
fractional movement of row of atoms in case of a wide dislocation. Hence, the narrow
dislocations are far more difficult to move than wide dislocation. The width of dislocation is
related inversely to the stress required to move the dislocation.
The nature of the chemical bonding in a crystal determines the extent of the relaxation and the
width of a dislocation. In covalent crystals, the bonding is strong and directional; the relaxation is
small resulting in narrow dislocation. The Peierls-Nabbaro (P-N) stress is correspondingly very
high. The application of a tensile stress usually results in a brittle fracture by crack propagation,
before the stress required moving a dislocation is attained. Hence covalent crystals such a
diamond, silicon are brittle. In metals, the bonds are non-directional and weaker than covalent
bonds and hence the dislocations are wide and stress required to moving a dislocation is less.
Therefore, the metals exhibit considerable plastic deformation and are said to be ductile. A copper
wire can be cold-drawn to wire hundred times its original length without breaking, in spite of
work hardening that occur during drawing. In contrast, transition metals like iron have some
covalent character in the metallic bonds due to d-orbitals, which is directional, and
correspondingly, the transition metal crystals are harder than copper and can not be cold-worked
to the same extent as copper.
In ionic crystals, the bonds are non-directional and somewhat weaker than covalent but stronger
than metallic bonds. Therefore some amount of plastic deformation may be expected in ionic
crystals. However, this plastic deformation occurs under some special circumstances when the
surfaces of the ionic crystals are free fromcracks that can cause brittle fracture.

Q3. Differences between edge and screw types of dislocations (5)

Sl.
No.
Edge dislocation Screw dislocation
1.





2.



3.


4.


5.


6.
This dislocation arises due to introduction
or elimination of an extra plane of atoms
into the crystal lattice.
Tensile, compressive and shear stress fields
may be present around this dislocation.

Region of lattice distortion extend along an
edge of an incomplete plane inside the
crystal.

Burgers vector is perpendicular to the
dislocation direction line.

These dislocations are formed during
crystallisation or deformation.

An edge dislocation can glide and climb.
A screw dislocation provides for easy crystal
growth because additional atoms and unit
cells can be added to step of the screw.
Only shear strain fields are present.


Region of lattice distortion extend along in
two separate planes at right angles to one
another inside the crystal.

Burgers vector is parallel to the direction of
dislocation line.

These dislocations are also formed during
crystallisation or deformation.

A screw dislocation can glide but not climb.


Problem 1
Calculate the dislocation energy per m
3
of copper with a dislocation density of 10
10
m
-2
. The
shear modulus of copper is 45 GN m
-2
and the lattice parameter is 3.61 .

Ans: Elastic strain energy E per unit length of a dislocation of Burgers vector b is approximately
given by
E
2
2
b
~
Given, =45 GN m
-2
= 45 x 10
9
N m
-2

and lattice parameter a = 3.61 = 3.61 x 10-
10
m

Since copper is monoatomic and for a monoatomic FCC crystal Burgers vectors of dislocations is
<1 1 0 >type, the magnitude of the Burgers vector
b= 3.61 x
2
0 1 1
2 2 2
+ +
= 3.61 x 10 -
10
x
2
1
= 2.55 x 10 -
10
m

Dislocation Energy per unit length
E
2
2
b
~
=
2
m 10 x 2.55 x m N 10 x 45
2 -20 2 -2 9
= 146.89 x 10 -
11
J m-
1
As it is given that the dislocation density of copper is 10
10
m-
2

The dislocation energy per m
3
is then given by =14.7 J m
-3
.


Problem4:
If there are 10
10
per m
2
of edge dislocation in a simple cubic crystal, how much would each of
these climb down on an average when the crystal is heated from0 to 1000 K? The enthalpy of
formation of vacancies is 100 kJ mole
-1
. The lattice parameter is 2 . The volume of one mole of
the crystal is 5.5 x 10 -6 m
3
. (5.5 cm
3
).

Ans: At equilibrium, there are no vacancies in the crystal at 0 K. To maintain equilibrium
concentration the number of vacancy that must be created on heating from0 to 1000 K is given
by
N =N exp(-
RT
Hf A
) =6.023x10
6
x exp[(-100 x 1000) /(8.314 x 1000)=3.60 x 10
8
mole
-1
=
=6.54 10
23
m
-3
.
If the edge dislocations in the crystal climb down, atoms will be added to the extra plane and
these atoms coming fromthe other parts of the crystal would create vacancies.
As one step is 2 (2 x 10
-10
m), or 5 x 10
9
number of atoms will be required for 1 mof
the dislocation line to climb down by one step. The average amount of climb down is then

=1.31 x 10
4
steps =2.62 x 10
-6
m.