Defects in Materials

•Planar defects (Interfaces and grain boundaries)

•Line defects (dislocations)
•Point defects (impurity atoms, vacancies)

Why are defects important? Because they have

influence on properties not only by themselves but
also through interaction with other various defect
types.

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 Mechanical properties are determined by the
microstructure and defect content

-Nearly all failures are due to a crack formation (both alloys, ceramics and
polymers).
-Cracks propagate if the elastic energy released exceeds the surface energy
exposed at the crack surfaces.
-What we often try to do is to make the crack tip difficult to move.
-The longer you can keep the cross section constant, the less stress you get.
-Here we will discuss the types of defects and their impact on mechanical
deformation and electrical properties (at the end of the lecture).
-We will discuss when is “sub micron” or “nano size” grain structures are fine and
when they are more prone to failure than coarse-grain materials.

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Defects in materials are inevitable: They will always form due to the fact
that all processes are almost always far from equilibrium and take place at
finite temperatures (>0 K).

High angle grain boundaries (Polycrystalline samples and engineering 3

materials). When grain size is in submicron regime: Nanograined structure !
Another type of planar defect: Low angle grain boundaries accomodated by dislocations

Line defects can accomodate the misorientation between two tilted regions

Low angle grain boundaries 4

 HRTEM image of a
low angle GB

HRTEM image of a
high angle GB

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Antiphase boundaries

The sequence of atoms such as ABCABCABCABC is shifted by a half period:

ABCABCABBCABCABC.
These structures can form following dislocation reactions.
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Stacking Faults
They form when a full dislocation splits into partials (next discussion under line
defects). These partials have same sign Burgers vector and they repell each other,
causing a displacement of a half-unit cell where they pass. The region with the half-
unit cell displacement is a defected region and is faulty (hence it acquires the name
“stacking fault”).

Stacking fault

Stacking Fault Energy (SFE)

Partial dislocations

Ga 2 Stacking faults are visible

SFE = under diffraction contrast mode
16πr 2
in TEM. 7
Stacking Faults
Displacement of the partials at the expense of the SFE will stop the moment the
energy of partials + SF is equal to the energy of the full original dislocation. The
criteria favoring the partial and SF formation can be briefly stated as follows:

2 2 2
2Gb pr Ga Gb r
ln + < ln
4π (1 − ν ) r0 16πr 2
4π (1 − ν ) r0

Energy of partials Stacking Fault Energy Energy of the dislocation

before forming partials
Partials form because dislocation energy is (original full dislocation)
proportional to b2.
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Twin boundaries
Twins form either upon a phase transition from a higher symmetry structure to a lower
symmetry one where several variants can coexist. They also form under rapid loadings
and deformation rates where dislocation propagation cannot keep upo with the amount
of plastic deformation.

High symmetry phase

Low symmetry phase and
its variants (Exaggarated)

Twins will impede dislocation motion if

further deformation takes place.

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Twin boundaries
Twins formed upon a phase transition will also cause directional dependency of
particular properties. Here shown is the response before and after application of a
magnetic field, H, on a material with “high magnetocrystalline anisotropy (magnetic
orientation is strongly coupled to the lattice)”. The twin boundary in this case will appear
as “moving”.

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Twin boundaries
Twins form upon martensitic transformations in alloys and pure metals. A very good
example is iron.

Twins produce diffraction contrast

in TEM and are visible features.

Twins can impede dislocation motion 11

Line Defects: Dislocations

There are 2 types: Whether a dislocation is a screw dislocation or

edge dislocation is identified by the relation
-Screw dislocations between the type of deformation it induces and the
-Edge dislocations Burgers vector.
Burgers vector: Indicates the direction and amount
of displacement at the dislocation core.

Screw dislocation Edge dislocation

Pure shear stress Shear and dilatational stresses
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Dislocations are dynamical defects: They move under shear stress

Glide planes (motion of dislocation line due to shear)

Activation stress: Peierls-Nabarro stress
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Dislocations can have both edge and screw components

Shown here is a segment of a “dislocation loop”.

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Dislocations are dynamical defects: They can move in a crystal, especially in
metals under applied stress. Their motion is responsible for the plasticity of metals
and alloys.

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Dislocations are dynamical defects: They are the reason for plastic behavior in
metals. Dislocation motion starts once the elastic limit is exceeded.

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Dislocations exert forces on each other: They have preferential configurations
they would like to take

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Dislocations have particular direction of motion in the crystal

Schmid factor: The resolved stress

along the slip direction of the dislocation

Under applied stress, only “glissile”

dislocations will move and plastic
deformation will start. Therefore, it is
very important to know material texture
and slip systems with respect to
direction of loading.

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Dislocations have particular direction of motion in the crystal

Peierls-Nabarro threshold stress to move a

dislocation

The criteria for motion of a glissile dislocation is: Resolved shear

stress = Peierls-Nabarro stress

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Dislocations can “multiply”…

Shown here is the Frank-Read mechanism for dislocation multiplication.

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…and initiate cracks

Pile up of dislocations at
grain boundaries (because
they cannot penetrate the
neighboring grains) can
generate enormous local
stresses that lead to
cracking.

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…or blunt cracks (here shown is the interaction of dislocations with a crack tip
in the presence and absence of hydrogen).

Or the dislocations can get attracted to crack tips and the stresses
leading to crack propagation are neutralized. Because material always
tries to neutralize the stress sources (and driving dislocations to stress 22
concentrations is one way to do it.)
Dislocation pile-up around a crack

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Dislocations can form to accomodate “mismatching lattices” at the interfaces
of dissimilar materials or of the same material with different orientations.
Very important in thin films and structural phase transitions !

Growth Critical thickness during growth

Substrate Substrate

Full Relaxation
When growing a film on a
substrate with a different lattice
structure, dislocations form at
the interface to relieve the
stresses due to “misfit”.

Substrate 24
 Dislocations could limit the functionality expected from a thin film structure
such as Pb,Zr,TiO3 for integrated device applications in submicron thickness

PZT
1,0 PZT(52/48)
PZT(20/80)
0,8

Normalized ∆P
SRO
100nm
STO 0,6

PbZr0.48Ti0.52O3 (PZT 52/48) 0,4

PZT 0,2

0,0
SRO 1 10 100
100nm Thickness (nm)
STO
PbZr0.20Ti0.80O3 (PZT 20/80) ∆P = PMEASURED / PBULK

Dislocation density of > Dislocation density of

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 Case study: The energy of a single edge dislocation (Relaxation + Core Energy)

2
 b  µ b 2
2  βh 
E = Mh  ε −  + ln  
 S 4π (1 − ν ) S  b 
When a dislocation is formed, it relaxes the strain with the first term at
the expense of the core energy, which is the second term. Everything is
about energy minimization.

Minimize (1) with respect to 1/S (number of dislocations per unit

length): This will yield the equilibrium dislocation density.

dE  b µb 2  βh 
= −2Mhb ε −  + ln  = 0
d (1 / S )  S  2π (1 − ν )  b 
The critical thickness is solved for (2) when b/S=0 (When the dislocation density is zero)
hC µb
=
 β hC  4π (1 − ν ) M ε
ln  
 b 
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Point Defects: Vacancies and Impurities

Regular vacancy (missing

atom from a lattice site)

Interstitial atom

Schottky and Frenkel type

point defects (found in ionic
crystals)

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Vacancies are inevitable: They are thermodynamically favorable up to some
concentration at any temperature above 0 K.
The brief thermodynamic proof for this can be shown as the following:

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Vacancies interact with dislocations: Dislocations tend to attract vacancies to
relieve compressive stresses above the glide plane

This is called “dislocation climb” and usually occurs at high temperatures

where vacancies are abundant and mobile.
Deformation at high temperatures can take place at loads lower than the
elastic yield limit because it is often a diffusion driven process. Dislocation
climb is a diffusion driven process.
YOU DO NOT WANT NANO GRAINS IF YOU WILL USE THE MATERIAL
AT ELEVATED TEMPERATURES (JUST THE OPPOSITE OF WHAT YOU
MIGHT WANT TO DO IF YOU WILL USE A MATERIAL AT LOW
TEMPERATURES.)
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Impurities interact with dislocations: Dislocations get stabilized at impurity sites
as they relieve near-core stresses.

Large impurity atom in

tensile region.

Small impurity atom in

compressive region.

Once the dislocation is stable at impurity sites, it is hard to move them. This 33
will cause resistance to plastic deformation or “strengthening”.
Cottrell Atmosphere: Impurities locking dislocations. This can be overcome only
at high temperatures (and this is why shaping of steel is done at high
temperatures).

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 Impurities in semiconductors: Artificial doping to alter properties

Ionization
energies of
impurities (n-type
or p-type)

• Eg (Si) = 1.11 eV at 300 K

• Eg (Ge) = 0.67 eV
• Eg (AlN) = 6.3 eV
• Eg (Diamond) = 5.5 eV
• Eg (PbSe) = 0.37 eV

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Impurities in semiconductors: Artificial doping to alter properties

• A dopant, also called a doping agent, is a trace impurity element that is

artificall inserted into a substance in order to alter the electrical properties or
the optical properties of the substance.

• p-type : dopant (B) has fewer valence e- than the host element
• n-type : dopant (P) has excess valence e- than the host element
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Impurities in semiconductors: Artificial doping to alter properties

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Effect of impurities on conduction?
In semiconductors, ionizable In metals, the story is
impurities increase entirely different: Impurities
conductivity (They donate reduce conductivity because
carriers) they act as obstacles to
smooth carrier flow.

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