UNIVERSITI TUNKU ABDUL RAHMAN (UTAR)

Perfect solid only in theory

Imperfections
in Solid

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 Outline

• Point Defects

• Impurities in Solids

• Dislocations

• Interfacial Defects

• Specification of Composition
Focus more on this

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 Imperfections in Solid

Point Defects

Dislocations
(Linear Defects)
Imperfections
in Solid
Interfacial Defects

Bulk or Volume Defects

Atomic Vibrations

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 Point Defects

Definition of point defects

An atom missing or is in an irregular position in

the lattice structure.

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 Point Defects

Vacancy – an empty space (vacant lattice site),

where an atom should be, but is missing.

(a) (b)
Vacancy

distortion
of planes
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 Point Defects

Q
N = N exp (– --- ) Memorize
kT

NV = number of vacancies per meter cube

N = total number of atomic sites (usually per cubic meter)

Qn = energy required for the formation of a vacancy (J/mol or eV/atom)

T = absolute temperature in Kelvins

K = Boltzmann’s constant (1.38 x 10-23 J/atom.K or 8.62 x10-5 eV/atom.K)

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 Point Defects

• Atom in a crystal, sometimes, occupies interstitial site

• This does not occur naturally
• Can be induced by irradiation
• This defects cause structural distortion
self-
interstitial

distortion
of planes

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 Impurities in Solids

Solid Solution – Solute atoms are added to the

host material (solvent or host atom), the crystal
structure is maintained and no new structures are
formed. Example: Alloy

Impurities in Solids

Substitutional Interstitial
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 Impurities in Solids

Substitutional impurity atom – atom of a

different type than the bulk atoms, which has
replaced one of the bulk atoms in the lattice.

Substitutional atom

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Impurities in Solids

Interstitial impurity atom

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 Impurities in Solids

Condition for Substitutional Solid-solution

Hume – Rothery rule
• Atomic size factors – Appreciable quantities of a
solute may be accommodated in this type of solid
solution only when the difference in atomic radii
between the two atom types is less than about
15%. Otherwise the solute atoms will create
substantial lattice distortions and a new phase will
form.

• Crystal structure – For appreciable solid solubility

the crystal structures for metals of both atom types
must be the same.
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Impurities in Solids

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 Impurities in Solids

Application of Hume–Rothery rules

Element Atomic Crystal Electro- Valence

Radius Structure nega-
(nm) tivity
Cu
C
0.1278
0.071
FCC 1.9 +2 Would you predict
H 0.046 more Al or Pb
O 0.060
Ag 0.1445 FCC 1.9 +1 to dissolve in Cu?
Al 0.1431 FCC 1.5 +3
Co 0.1253 HCP 1.8 +2
Cr 0.1249 BCC 1.6 +3
Fe 0.1241 BCC 1.8 +2
Ni 0.1246 FCC 1.8 +2
Pb 0.1750 FCC 1.6 +2, +4
Zn 0.1332 HCP 1.6 +2

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 Dislocations (Linear Defects)
Dislocations:
• are line defects (linear defect around which some of the atoms are
misaligned; lattice distortions are centered around a line)
• slip between crystal planes result when dislocations move
• produce permanent (plastic) deformation
• formed during: solidification, permanent deformation, atomic
mismatch in solid solution
Schematic of Zinc (HCP):
• after tensile elongation
• before deformation
slip steps (slip bands)

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 Dislocations (Linear Defects)

Different types of line defects are

•Edge dislocation

•Screw dislocation

•Mixed dislocation

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 Edge Dislocations
• Created by insertion of extra half planes of atoms in a lattice.
• The dislocation is called a line defect because the locus of
defective points produced in the lattice by the dislocation lie
along a line.
• Burgers vector: shows displacement of atoms (slip) or
measure of lattice distortion (magnitude & direction)

Burgers vector
Half Plane

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 Screw Dislocations

• Created due to shear stresses applied to

regions of a perfect crystal separated by cutting
plane.
• Distortion of lattice in form of a spiral ramp.
• Burgers vector is parallel to dislocation line.

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 Screw Dislocations

• A screw dislocation within a crystal. The atomic distortion

associated with a screw dislocation is also linear and along a
dislocation line, line AB.
• Atom positions above the slip plane are designated by open
circles, those below by solid circles.
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 Mixed Dislocations

• Most crystal have components

of both edge and screw
dislocation.

• Dislocation, since have

irregular atomic arrangement
will appear as dark lines
when observed in electron
microscope.
TEM analysis of Ti alloy

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 Interfacial Defects Planar Defects

External Surfaces

Interfacial Defects Grain Boundaries

Twin Boundaries

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 External Surface Defects

• External Surfaces : The boundaries along which the

crystal structure terminates. Surface atoms are not
bonded to maximum number of nearest neighbors. The
atoms are in higher energy state than atoms at interior
positions.

• Free surface is also a defect : Bonded to atoms on only

one side and hence has higher state of energy
(highly reactive)

• Nanomaterials have small clusters of atoms and hence

are highly reactive.

• At all possible, surface area tend to be minimum

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 Grain Boundaries

Grain Boundary : The boundary separating two

grains or crystals having different crystallographic
orientations (in polycrystalline materials).
3D view of grains

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 Grain Boundaries

• Formed due to simultaneously growing

crystals meeting each other.

• Width = 2-5 atomic diameters

• Within boundary region, there is some

atomic mismatch

• Some atoms in grain boundaries have

higher energy (favor nucleation & growth
of precipitates)

• Allow rapid diffusion of atoms due to

lower atomic packing Grain Boundaries in 1018 steel

• Restrict plastic flow and prevent

dislocation movement
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 Twin Boundaries

• Twin Boundary : Grain boundary which there is a specific

mirror lattice symmetry. The atoms on one side of the
boundary are located in mirror-image positions of the atoms
on the other side
• Formed during plastic deformation and recrystallization
• Strengthens the metal

Twin Plane

Twin

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 Specification of Composition

• Weight percent (wt%): weight of a particular

element relative to the total alloy weight

m1
C = ---------------- x 100 Memorize
m1 + m2

m1 & m2 weight (mass) of elements 1 and 2,

respectively

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 Specification of Composition

• Atom percent (at%): number of moles of an

element in relation to the total moles of the
elements in the alloy

nm1 = number of moles

m1
nm = --------- for element 1
A1
m1 = mass in gram
Memorize A1 = atomic weight
nm
C’ = ---------------- x 100 Atom percent of element 1
nm + nm

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 Specification of Composition

Composition Conversion
Conversion of wt% to at% for a two elements alloy

C1A
C’ = --------------------- x 100
C1A2 + C2A1 Weight percent = C1 , C2
Atoms percent = C’1, C’2
C2A Atomic weight = A1, A2
C’ = --------------------- x 100
C1A2 + C2A1

Memorize

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 Specification of Composition

Composition Conversion
Conversion of at% to wt% for a two elements alloy

C’1A
C = --------------------- x 100
C’1A1 + C’2A2 Weight percent = C1 , C2
Atoms percent = C’1, C’2
C’2A Atomic weight = A1, A2
C = --------------------- x 100
C’1A1 + C’2A2
Memorize

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 Specification of Composition

To convert concentration from weight % to mass of one

component per unit volume of material (wt% to kg/m3)

C
C’’ = ----------------- x 1000
C C
------ + ------
1 2
Density, = g/cm3
C
C’’ = ----------------- x 1000
C C Memorize
------ + ------
1 2

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 Example 1

Calculate the equilibrium number of vacancies per cubic

meter for copper at 1000oC. The energy for vacancy
formation is 0.9eV/atom; the atomic weight and density (at
1000oC) for copper are 63.5 g/mol and 8.4g/cm3 respectively.

Solution:
This problem may be solved by using equation

Q
N = N exp (– --- )
kT
However it is necessary to determine the value N, number of
atomic sites per cubic meter first

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 Example 1

Atomic weight ACu, its density  and Avogadro’s number NA.

NA
N = --------
ACu
(6.023 x1023 atoms/mol)(8.4g/cm3)(106cm3/m3)
= ----------------------------------------
63.5g/mol

= 8.0 x 10 28
atoms/m3

Thus, the number of vacancies at 1000oC (1273K) is equal to

Qv
Nv = N exp ( – ------)
kT
(0.9 eV)
= (8.0 x 10 atoms/m exp[ – -----------------------------------]
28 3
(8.62 x10-5 eV/K)(1273K)

= 2.2 x 10 25
vacancies/m3
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 Example 2

Determine the composition, in atom percent, of an

alloy that consist of 97 wt% aluminum and 3 wt%
copper.
CCu = 3 CAl = 97
CCuAAl
C’Cu = --------------------- x 100
CCuAAl + CAlACu
(3)(26.98g/mol)
= ---------------------------------------------- x 100
(3)(26.98g/mol) + (97)(63.55g/mol)
= 1.30 at%

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 Example 2

Determine the composition, in atom percent, of an

alloy that consist of 97 wt% aluminum and 3 wt%
copper.
CCu = 3 CAl = 97
CAlACu
C’Al = --------------------- x 100
CCuAAl + CAlACu
(97)(63.55g/mol)
= ---------------------------------------------- x 100
(3)(26.98g/mol) + (97)(63.55g/mol)
= 98.7 at%

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