Crystallography Review

Overview
1. Why do crystals exist?

a. Energy minimization
b. Lennard-Jones model and shortcomings thereof
c. Close packing
2. What types of crystal structures exist?
a. Close-packed: FCC, HCP
b. Not so close-packed: BCC
3. Deviations from ideality
a. Shockley partial dislocations and stacking faults
b. Interstices within the hard-sphere model
4. Describing crystals
a. Lattice, unit cell, basis,
b. Miller and Miller-Bravais indices
c. Projections (FCC, BCC, HCP)
ALEXANDER DUERLOO | ATOMIC ARRANGEMENTS IN SOLIDS (MATSCI 193/203) | DUERLOO@STANFORD.EDU
Overview
c. Close packing
Energy minimization
Crystals exist to minimize energy
Always true at T = 0 K
O"en a reasonable approximation at other temperatures
In a crystal: not a 1-dimensional but a ~1023-dimensional optimization problem.
Simplifying assumption: treat only pairwise distances:
Neglects many things like angle-dependent interactions
Cohesive Energy
Cohesive energy: the more negative, the more favorable.
Overview
c. Close packing
Lennard-Jones
We saw how to apply this
potential to an infinite crystal
in problem set 2.
Lennard-Jones is a good
description of van der Waals
interactions between noble gas
atoms.
O"en called short-ranged
because of 1/r6 dropo.
Not included: covalent
bonding, vibrational eects
Overview
c. Close packing
Close Packing
If you accept this picture:
it immediately follows that the lowest-energy configuration for a crystal with only
one atom type occurs when each atom has as many nearest neighbors as possible at
a distance of approximately rm. This situation is called close packing.
The number of nearest neighbor atoms is called the coordination number.
Close packing leads to the highest possible coordination number: 12.
Close Packing
Each atom has 6 neighbors within
the close-packed plane.
Higher coordination (12) is obtained
by stacking these planes on top of
each other
We can choose between B or C sites
for the next layer of atoms on top of
this layer of atoms in A sites.
Which sites you call A, B and C is
totally arbitrary, but remember that
they are not identical:
Overview
c. Close packing
Lattices
Lattice: Set of points in space such that the surroundings
of one of them are identical to those of all others.
Lattice vectors: vectors that connect lattice points
Choice of lattice vectors is not
unique.
Choice of lattice vectors defines a
unit cell (also not unique):
Primitive cell (smallest possible)
Conventional cell
Sometimes others
Unit cell and basis
Start from a lattice: Ri = ma1 + na2 + la3
Clone and translate a basis of atoms to every
lattice point R i
La#ce& La#ce&+&cloned&basis& Crystal&
Important Notation Conventions
Defining lattice vectors is done in one of two ways:
crystallography style: e.g. a=bc , ==90,
=120
solid state style: e.g. a1 = (a/2,a/2,0), a2 = (0,a/2,a/2),
a3 = (0,a/2,a/2). In other words just the Cartesian
coordinates of the lattice vectors.
Basis atoms are specified in terms of lattice vector
weights (not Cartesian unless unit cell is cubic).
E.g. (1, 1/2, 1/3) = a1 + a2/2 + a3/3.
Overview
c. Close packing
Face-Centered Cubic
Cu, Au, Al (you should be able to name some)
Stacking mode: ABCABCABCABC
Conventional cubic unit cell: Primitive unit cell:
(4 at./cell) (1 at./cell)
A
C
A B
Face-Centered Cubic
Four sets of close-packed planes
Also saw how to calculate things
like packing fraction (fraction of
volume occupied by hard-sphere
atoms)
Hexagonal Close-Packed
Mg, Zn, Ti (you should be able to name some)
Stacking mode: ABABABAB
Conventional and
primitive unit cell:
(2 at./cell)
A
B
NOT A UNIT CELL
A
a=bc&,&==90, =120&
Hexagonal Close-Packed
Looking along the z-direction:
C site not usually occupied in HCP
Could also make a (non-primitive) unit cell for FCC using this knowledge.
Overview
c. Close packing
Body-Centered Cubic
Mo, W, Na, (you should be able to name some)
Not close-packed (coord. num. = 8)
Conventional cubic unit cell:
(2 at./cell):
Basis atoms: (0,0,0) and (1/2,1/2,1/2)
Overview
c. Close packing
Stacking Faults
Deviations from ideal stacking sequence
Ideal (in the case of FCC):
ABCABCABC
Intrinsic stacking fault (missing plane):
ABCBCABC
Extrinsic stacking fault (extra plane):
ABCACBCABC
Stacking faults give rise to some local structure
(e.g. twin).
Partial Dislocations
Partial Dislocations
Overview
c. Close packing
Two Types of Interstices
Two Types of Interstices
Should be able to calculate size of interstices on midterm! See problem set 2.
FCC Tetrahedral Interstices
FCC Octahedral Interstices
HCP Tetrahedral Interstices
(2/3,1/3,1/8)
(2/3,1/3,7/8)
(0,0,3/8)
(0,0,5/8)
HCP Octahedral Interstices
BCC Interstices
Overview
c. Close packing
a. Lattice, unit cell, basis, (already done)
Overview
c. Close packing
Miller Indices
Sets of Planes
Family of (hkl) planes:
All planes that can be described by certain (hkl)
indices. All planes in a family are parallel and
equally spaced.
Symmetry-equivalent set {hkl}:
Set of planes that are not necessarily parallel but
totally equivalent due to symmetry of the crystal.
Miller Indices in Cubic Crystals
Other General Properties of Miller
Indices
Miller-Bravais Indices
Notation that takes advantage of hexagonal
symmetry.
Introduce extra (technically redundant) axis in
basal plane.
Now have four indices: (hkil) and [UVTW].
Symmetry-equivalent indices obtained by
permuting or negating first three indices. a1
t a2
Miller-Bravais Rules
Planes: use intercepts with all 4 axes
Directions: linear combination of 4 axes, with
constraint that sum of first three indices be zero.
Overview
c. Close packing
Projections
What you would see when looking along
some direction (or, equivalently,
perpendicular to some plane).
TEM images are projections.
(110)-projections are particularly useful for
visualizing close-packed structures.
Looking perpendicular to {110}-type plane
Depth information is lost in projections.
(110) Projections
See problem set 3 for more on these
What you would see when multiple layers are stacked
(110) Projection of Partial
Dislocation
Overview
c. Close packing

Crystallography Review

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Overview

1. Why do crystals exist?

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