Crystal interfaces

and
microstructure

Free surfaces of crystal (solid / vapour interface)

Grain boundaries (/ interfaces)
Interphase interfaces (/ interfaces)

Brent Fultz James Howe

Transmission Electron Microscopy
and Diffractometry of Materials

Solid / Vapour interface

Surface energy arise due to broken bonds on the surface
One reason to support this idea is that melting point scales
surface energy

with

Broken-bond model for surface energy

Variation of surface
energy as a function of

E (cos sin )
For whichever surface the surface energy is low will be stable

2a 2

Equilibrium shape of a crystal can be predicted by

-plot
Variation of with surface orientation in 3-D
Predict the equilibrium shape of an isolated single crystal

Construct a surface about an

origin such that the free
energy of any plane is equal to
the distance between the
surface and the origin in the
direction normal to the plane
Equilibrium shape
Aii = minimum
(1-10) section through -plot

Grain boundaries

Boundaries in single phase solids

Low angle and high angle grain boundaries
Energy of low angle grain boundary
Coincidence Site Lattice (CSL) model for GBs

Grain growth and Recrystallization

Boundaries in single phase solids

Nature depend on misorientation between
two adjoining grains and the orientation of the
boundary plane
5-paramters required to define a grain
boundary
Three to specify orientation of one grain with
respect to other
Two to specify orientation of grain boundary
plane with respect to one of the grain

Orientation and misorientation

Orientation of grain can be expressed in terms of

Euler angle () Three rotation to coincide local coordinate
system with reference coordinate system
Orientation matrix (g) ( 9 elements)

cos 1
g cos 2

cos 3

cos 1
cos 2
cos 3

cos 1 g11
cos 2 g 21

cos 3 g 31

g12
g 22
g 32

g13
g 23

g 33

1 b/n 100 & X

1 b/n 100 & Y
1 b/n 100 & Z

Euler Angles - rotation

1. the first rotation is by an angle about the zaxis using D,

2. the second rotation is by an angle about the
former x-axis (now x) using C, and
3. the third rotation is by an angle about the
former z-axis (now z) using B .

Misorientation can be expressed in terms of

Misorientation matrix M= g2g1-1, where g1 and g2 are orientation matrix
of each grain
Angle/axis pair rotation about given axis by particular angle to
coincide lattice of one grain with the adjoining cos
grain
g11 g 22 g 33 1 / 2

r1 ( g 23 g 32 ) / 2 sin
r2 ( g 31 g13 ) / 2 sin
r3 ( g12 g 21 ) / 2 sin

Simple grain boundaries

Pure tilt
Axis of rotation is parallel to
the plane of the boundary

Pure twist
Axis of rotation is perpendicular to
the plane of the boundary

a coherent twin boundary (in

fcc) is a pure twist boundary,
60 <111>

Low angle and high angle grain boundaries

Dislocation model of GBs
as an array of dislocations

Low angle tilt

Array of parallel edge dislocations

Low angle twist

Cross grid of two sets of screw dislocations

Unsymmetrical tilt boundary

Dislocations of different Burgers vectors are

required to accommodate the misfit

Energy of low angle grain boundary

Given by total energy of the dislocations
within unit area of boundary

For simple array - Depends on spacing of

the dislocations

b/2
b/2 b
D

sin( / 2) / 2
As increases strain fields of the dislocations
progressively cancel out -- increases at
decreasing rate

For small dislocation spacing is

very large
Grain boundary energy is
approximately proportional to the
density of dislocation in the
boundary (1/D)
When > 10-15o the dislocation
spacing is so small that the
dislocation cores overlap, grain
boundary energy become almost
independent of misorientation

Physical model of GBs

Bubble raft model

High angle grain boundary

Low angle grain boundary

Special High-angle grain boundaries

High angle GBs are high energy however, Special HAGBs have very low energies

Coherent twin

GB Energy

Incoherent twin

Crystal

Coherent Twin

Incoherent twin

GB

Cu

21

498

623

Ag

126

377

Fe-Cr-Ni
(SS304)

19

209

835

Coincidence Site Lattice (CSL) model for GBs

Fraction of atoms in coincidence at a grain boundary
Reciprocal of that is CSL boundary expressed by
Rotation axis // (100)

Rotation axis // (110)

{100} plane in fcc

53.1o or 36.9o rotation on
<100> axis will give CSL of 5

53.1o + 36.9o = 90 !!!

{111} plane in fcc

22o or 38.2o rotation on <111>
axis will give CSL of 7