Crystal

Defects
An ideal crystal can be described in terms
a three-dimensionally periodic
arrangement of points called lattice and an
atom or group of atoms associated with
each lattice point called motif:

Crystal = Lattice + Motif

However, there can be deviations from this

ideality.

These deviations are known as crystal defects.

 Is a lattice finite or infinite?
Is a crystal finite or infinite?

Free surface:
a 2D defect
Vacancy: A point defect
Defects Dimensionality Examples

Point 0 Vacancy

Line 1 Dislocation

Surface 2 Free surface,

Grain boundary
 Point
Defects
Vacancy
 Point Defects: vacancy

Fact

There may be vacant sites in a crystal

Surprising Fact

There must be a certain fraction of vacant

sites in a crystal in equilibrium.
 Vacancy
• Crystal in equilibrium
• Minimum Gibbs free energy G at constant T
and P
• A certain concentration of vacancy lowers
the free energy of a crystal
 Gibbs Free Energy G

G involves two terms:

1. Enthalpy H =E+PV E internal energy

P pressure
V volume
2. Entropy S =k ln W k Boltzmann constant
W number of microstates

G=H–TS T Absolute temperature

Vacancy increases H of the crystal due to
energy required to break bonds

∆ H = n ∆ Ηf
Vacancy increases S of the crystal due to
configurational entropy
 Configurational entropy due to vacancy

Number of atoms: N
Number of vacacies: n
Total number of sites: N+n
The number of microstates:
N+ n ( N + n)!
W= Cn =
n! N !
Increase in entropy S due to vacancies:
( N + n)!
∆ S = k ln W = k ln
n! N !
= k[ln( N + n)!− ln n!− ln N !]
 Stirlings Approximation

ln N !≈ N ln N − N
N ln N! N ln N− N

1 0 −1

10 15.10 13.03

100 363.74 360.51

100!=933262154439441526816992388562667004907159682643816214685\
9296389521759999322991560894146397615651828625369792082\
7223758251185210916864000000000000000000000000
∆ S = k ln W = k[ln( N + n)!− ln n!− ln N !]

ln N ! ≈ N ln N − N
∆ S = k[( N + n) ln( N + n) − n ln n − N ln N ]

∆ H = n∆ H f
 Change in G of a crystal due to
vacancy
∆G ∆H
∆ H = n∆ H f
G of a
perfect
crystal ∆G = ∆H − T∆S
neq
n

−T∆S
∆ S = k[( N + n) ln( N + n) − n ln n − N ln N ]
 Equilibrium concentration of vacancy
∆ S = k[( N + n) ln( N + n) − n ln n − N ln N ]
∆ H = n∆ H f

∆ G = n∆ H f − Tk [( N + n) ln( N + n) − n ln n − N ln N ]

∂∆G
= 0
∂n n = neq

neq  ∆Hf 
= exp − 
N  kT 
With neq<<N
 neq  ∆Hf 
= exp − 
N  kT 
Al: ∆Ηf= 0.70 ev/vacancy
Ni: ∆Hf=1.74 ev/vacancy
n/N 0K 300 K 900 K

Al 0 1.45x10−12 1.12x10−4

Ni 0 5.59x10−30 1.78x10-10
Contribution of vacancy to thermal expansion
Increase in vacancy concentration increases the volume
of a crystal

A vacancy adds a
volume equal to the
volume associated with
an atom to the volume
of the crystal
Contribution of vacancy to thermal expansion

Thus vacancy makes a small contribution to the

thermal expansion of a crystal

Thermal expansion =
lattice parameter expansion
+
Increase in volume due to vacancy
Contribution of vacancy to thermal expansion
V=volume of crystal
V = Nv v= volume associated with
one atom
N=no. of sites
∆ V = N ∆ v+ V ∆ N (atoms+vacancy)

∆V ∆v ∆N
= +
V v N
Total Lattice vacancy
expansion parameter
increase
Experimental determination of n/N
∆V ∆v ∆N
= +
V v N
3∆ L 3∆ a n
= +
L a N
n  ∆L ∆a 
= 3 + 
N  L a 
Lattice
Linear parameter as a
thermal function of
expansion temperature
coefficient
XRD
 Point Defects
vacancy Interstitial
impurity

Substitutional
impurity
Defects in ionic solids

Frenkel
defect
Cation vacancy
+
cation interstitial

Schottky
defect
Cation vacancy
+
anion vacancy
Line Defects
Dislocations
Missing half plane A Defect
An extra half plane…

…or a missing half plane

 What kind of
defect is this?

A line defect?

Or a planar
defect?
Extra half plane No extra plane!
Missing plane No missing plane!!!
An extra half plane…

Edge
Dislocation

…or a missing half plane

 e si d d s
i n g

de ve a
l w in en
n d t

ha e
e ec

fe a
t a ly e
ys p t l a n l y f

.
t e

ct
up ad
r t
cr ru p
b
a no
ab If a

o f i s
ole ne
w h pl a
e p l a n e
Th of t h e
s a
e d g e e d a
t h e si d e r c t
y n f e
Onl n b e c o d e
c a

This is a line defect called an

EDGE DISLOCATION
Callister FIGURE 4.3

The atom positions around an edge

dislocation; extra half-plane of atoms
shown in perspective. (Adapted from
A. G. Guy, Essentials of Materials
Science, McGraw-Hill Book Company,
New York, 1976, p. 153.)
1 2 3 4 5 6 7 8 9

1 2 3 4 5 6 7 8 9
 1 2 3 4 5 6 7 8 9

1 2 3 4 5 6 7 8 9
 1 2 3 4 5 6 7 8 9

Burgers vector
b Slip plane

slip no slip

boundary = edge dislocation

1 2 3 4 5 6 7 8 9
 Slip plane
slip no slip

Dislocation: slip/no
slip boundary

dislocation
b: Burgers vector
magnitude and
t direction of the slip
t: unit vector
b tangent to the
dislocation line
Dislocation Line:
A dislocation line is the boundary between
slip and no slip regions of a crystal

Burgers vector:
The magnitude and the direction of the
slip is represented by a vector b called the
Burgers vector,

Line vector
A unit vector t tangent to the dislocation
line is called a tangent vector or the line
vector.
 1 2 3 4 5 6 7 8 9

Burgers vector
b Slip plane

slip t no slip

boundary = edge dislocation

1 2 3 4 5 6 7 8 9
In general, there can be any angle
between the Burgers vector b (magnitude
and the direction of slip) and the line
vector t (unit vector tangent to the
dislocation line)
b ⊥ t ⇒ Edge dislocation

b  t ⇒ Screw dislocation

b ⊥ t , b  t ⇒ Mixed dislocation
 i ne
nL
a tio
l o c
D is
r ew t
Sc
b || t

3
2
1
 If b || t

Then parallel planes ⊥ to the dislocation line

lose their distinct identity and become one
continuous spiral ramp

Hence the name SCREW DISLOCATION

 Positive Negative

Extra half Extra half

Edge plane above plane below
Dislocation the slip plane the slip plane

Left-handed Right-handed
spiral ramp spiral ramp
Screw
Dislocation b parallel to t b antiparallel to t
 Burgers vector

Johannes Martinus
BURGERS

Burger’s vector Burgers vector

 S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
F 1
9
2
8
3
7 A closed
4
6 Burgers
5 Circuit in an 5

4 ideal crystal 6
7
3
8
2
1 9

16 15 14 13 12 11 10 9 8 7 6 5 4 3 2 1
F b
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16

9 S 1
2
8
3
7
Map the⊥ same 4
6
5
Burgers circuit on a 5

4 real crystal 6
7
3
8
2
1 9

16 15 14 13 12 11 10 9 8 7 6 5 4 3 2 1

RHFS convention
 b is a lattice translation

Surface defect

If b is not a complete lattice translation then a surface

defect will be created along with the line defect.
 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
F
9 S 1
2
8
3
7 ⊥ 4
6
5
5
6
4
7
3
8
2
1 9

16 15 14 13 12 11 10 9 8 7 6 5 4 3 2 1
Elastic strain field associated with an
edge dislocation
N+1 planes

Compression
Above the slip plane

Tension
Below the slip plane

N planes
Line energy of a dislocation
Elastic energy per unit length of a
dislocation line

1
E= µ b 2

2
µ Shear modulus of the crystal
b Length of the Burgers vector

Unit: J m−1
Energy of a dislocation line
is proportional to b2.

Thus dislocations with

b is a lattice translation
short b are preferred.

b is the shortest lattice

translation
b is the shortest lattice
translation

SC 〈100〉

1
BCC 〈111〉
2
1
FCC 〈110〉
2
1
DC 〈110〉
2

NaCl 1
〈110〉
2

CsCl 〈100〉
 A dislocation line cannot end
abruptly inside a crystal

Slip plane Slip plane

slip no slip

Dislocation:
dislocation

slip/no slip
boundary
slip no slip
b
A dislocation line cannot end
abruptly inside a crystal

F
A dislocation line cannot end
abruptly inside a crystal
T

It can end on a free surface

 Dislocation can end on a grain boundary

Grain
Boundary

Grain 1 Grain 2
A dislocation loop The line vector
t is always
tangent to the
b t dislocation line

⊥
slip t b
b t
⊥

t b The Burgers
No slip vector b is
constant along a
dislocation line
 Can a loop be Prismatic dislocation loop
entirely edge? Example 6.2

b
b

Cylindrical slip plane (surface)

Dislocation node

b2

t
t
b3
Node t
b2
b1 b3
b1

b1 + b2 + b3 = 0
 A dislocation line cannot end
abruptly inside a crystal

It can end on

Free surfaces

Grain boundaries

On other dislocations at a point called a node

On itself forming a loop

 Slip plane

The plane containing both b and t is

called the slip plane of a dislocation line.

An edge or a mixed dislocation has a

unique slip plane

A screw dislocation does not have a

unique slip plane.

Any plane passing through a screw

dislocation is a possible slip plane
 Dislocation Motion

Glide (for edge, screw or mixed)

Cross-slip (for screw only)

Climb (or edge only)

 Dislocation Motion: Glide

Glide is a motion of a dislocation in

its own slip plane.

All kinds of dislocations, edge, screw

and mixed can glide.
 Glide of τ
an Edge
Dislocation

τ
 Glide of τcrss
an Edge
Dislocation

τcrss is
critical

resolved

shear stress

on the slip

plane in the
τcrss
direction of
 Glide of τcrss
an Edge
Dislocation

τcrss is
critical

resolved

shear stress

on the slip

plane in the
τcrss
direction of
 Glide of τcrss
an Edge
Dislocation

τcrss is
critical

resolved

shear stress

on the slip

plane in the
τcrss
direction of
 Glide of τcrss
an Edge
Dislocation

τcrss is
critical

resolved

shear stress

on the slip

plane in the
τcrss
direction of
 Glide of τcrss
an Edge
Dislocation

A surface
step of b
is created
if a Surface
dislocation
step, not a
sweeps
over the dislocation
entire slip
plane

τcrss
 slip τ Dislocation no slip

motion

Shear stress is in a direction

perpendicular to the motion of screw
dislocation
Cross-slip 2 Change in slip
n e
of a screw p la plane of a screw
dislocation l ip dislocation is
S
called cross-slip
Slip plane 1
b

1 2

3
 Climb of an edge dislocation

The motion of an edge dislocation

from its slip plane to an adjacent
parallel slip plane is called CLIMB

Slip plane 2 glide

⊥ ⊥
3 4
climb
? glide
⊥ ⊥
1 2 Slip plane 1
Obstacle
Atomistic mechanism of climb

⊥
⊥
 Climb of an edge dislocation

Climb up Climb down

Half plane shrinks Half plane stretches

Atoms move away Atoms move toward

from the edge to the edge from
nearby vacancies nearby lattice sites

Vacancy Vacancy
concentration concentration
goes down goes up
From Callister
http://www.tf.uni-kiel.de/matwis/amat/def_en/index.html
Surface
Defects
 Surface Defects

External Internal

Free surface Grain boundary

Stacking fault Same

phase

Twin boundary

Interphase Different
phases
boundary
 External surface: Free surface

Area A

Broken Area A
bonds

If bond are broken over

an area A then two free
surfaces of a total area
2A is created
 External surface: Free surface

nA=no. of surface atoms per

unit area
nB=no. of broken bonds per
surface atom Area A
ε=bond energy per atom
Broken Area A
bonds
1
γ = n A nB ε
2
Surface energy If bond are broken over an
per unit area area A then two free
surfaces of a total area 2A is
 Surface energy is anisotropic

Surface energy depends on the

orientation, i.e., the Miller indices of
the free surafce

nA, nB are different for different

surfaces
 Internal surface: grain boundary
Grain
Boundary

Grain 2
Grain 1
A grain boundary is a boundary between two
regions of identical crystal structure but
different orientation
 Optical Microscopy,
Experiment 4

Photomicrograph an iron Callister, Fig. 4.12

chromium alloy. 100X.
 Grain Boundary: low and high angle

One grain orientation can be obtained by

rotation of another grain across the
grain boundary about an axis through an
angle
If the angle of rotation is high, it is
called a high angle grain boundary

If the angle of rotation is low it is called

a low angle grain boundary
 Grain Boundary: tilt and twist

One grain orientation can be obtained by

rotation of another grain across the
grain boundary about an axis through an
angle
If the axis of rotation lies in the
boundary plane it is called tilt boundary

If the angle of rotation is perpendicular

to the boundary plane it is called a twist
boundary
 Edge dislocation
Tilt boundary model of a small angle
tilt boundary
⊥ b B
C
Grain 1 B
C
⊥ b θ
= sin
2h 2
Grain 2 θ
⊥ Or 2 2h
approximately

A⊥ b
= tan θ
h
Eqn. 6.7
A
 Stacking fault

C A
B C
A B
C Stacking A
HCP
B fault B
A A
C C
B B
A A

FCC FCC
 Twin Plane

C C
B A
A B
C C
B A
A B
Twin
C C
plane
B B
A A
C C
B B
A A
Callister Fig. 4.9
 Edge Dislocation
⊥

432 atoms
55 x 38 x 15 cm3
Screw Dislocation
525 atoms
45 x 20 x 15 cm3
Screw Dislocation (another view)
 A dislocation cannot end
abruptly inside a crystal

 Burgers vector of a
dislocation is constant
 A B

L Q
P

D C

Front face: an edge 720 atoms

dislocation enters 45 x 39 x 30 cm3

 G F

R S

H E

Back face: the edge dislocation does not

come out !!
 F G

Screw
dislocation
A B

S R

N b M

b
L Q
P
H
E

Edge dislocation

D C

Schematic of the Dislocation

Model
 A low-angle
⊥ Symmetric
Tilt Boundary
⊥

⊥
477 atoms
55 x 30 x 8 cm3
R. Prasad
Dislocation Models for Classroom
Demonstrations
Conference on Perspectives in
Physical Metallurgy and Materials
Science
Indian Institute of Science, Bangalore
2001
MODELS OF DISLOCATIONS FOR
CLASSROOM***

R. Prasad

Journal of Materials Education Vol. 25 (4-6):

113 - 118 (2003)

International Council of Materials Education

Editors:
John E.E. Baglin , IBM
Prof. James A. Clum, Univ. of Wisconsin
 ⊥

⊥
A Prismatic Dislocation Loop
685 atoms
38 x 38 x 12 cm3
 Slip plane

Prismatic
Dislocation
loop
 d c

a b

A Prismatic Dislocation Loop

Top View
Resources
The following resources are available:

Crystal Dislocation Models for Teaching

Three-dimensional models for dislocation studies in
crystal structures …

Format: PDF | Category: Teaching resources Click here to open