Introduction of Crystal Structure

Text Books:
1. Essentials of Crystallography: by D. Mckie and C. Mckie
2. Geometry of Crystals: by H. K. D. H. Bhadeshia
http://www.msm.cam.ac.uk/phase-trans/2001/crystal.html

Top 2 reasons to study the structure of crystals

The properties of materials are strongly
dependent on their internal structure.
For a material of given chemical
composition, the internal structure is not
constant, but can vary greatly depending
on

1)

2)

a.

b.

how the material was manufactured (exactly

what processing conditions were involved);
under what conditions (temperature, pressure,
exposure to radiation, etc.) the material is
placed into service.

Outlines
1. Crystal lattices
2. Stereographic projection
3. Crystal symmetry: Point group
4. Internal Structure: Space Group
5. Vector and matrix methods for geometry of crystals
(Application of reciprocal lattice on geometry of crystal)
6. Orientation relationship
7. Diffraction of X-rays
8. Diffraction of electrons

Chapter 1
Crystal Lattices

Crystallinity

Crystals:
The atoms arrange themselves into an ordered,
repeating,3-dimensional pattern. Such structures
are called crystals.

Unit cells:
The unit cell of a crystal structure is the smallest
group of atoms possessing the symmetry of the
crystal which repeated in all directions, will develop
the crystal lattice.

Lattice constants:
The lengths of unit cell edges and angles between
crystallographic axes are referred as lattice
constants, or lattice parameters.

Crystal lattice
1.

All lattice points have the same

environment in the same orientation and
are indistinguishable from one another.

2.

Any lattice point is related to any other by a

simple lattice translation.

A plane in space satisfies the equation

h
l
k
x + y + z =1
a
b
c
where a, b and c are the unit length of the x, y and z
axes respectively.
a
intercept on x axis x =
h
b
intercept on y axis y =
k

c
intercept on z axis z =
l

h k
l
the reciprocals of the intercepts: a , b and c
and the indices of the plane ( h k l )

Those planes that mutually intersect along a

common direction form the planes of a zone, and
the line of intersection is called the zone axis.

u v w]
planes of zone { h k l }

zone axis [

hu + kv + lw = 0
for cubic, tetragonal, and orthorhombic systems
and all other crystal systems.

1.intersection line of two planes

( h1 k1 l 1) (

h2 k 2 l 2 )

h1u + k1v + l 1 w = 0
h2u + k 2 v + l 2 w = 0

h1 k1 l1 h1 k1 l1
h2 k2 l 2

h2 k2 l 2

2.If the plane ( h k l ) lie in the zones [ u1 v1 w1 ] and

[ u 2 v2 w2] the plane is given by the solution of
equation:

h1u + k1v + l 1w = 0

h2 u + k 2 v + l 2 w = 0

3.If two planes ( h1 k1 l 1 ) and (h2 k 2 l 2 ) lie in the zone

axis[ u v w],then any other plane lying in this same
zone axis can be expressed as
( ph1 + qh2 pk1 + qk 2 pl 1 + ql 2 ),
where p and q are positive or negative integers.
( ph1 + qh2 )u + ( pk1 + qk2 )v + ( pl 1 + ql 2 )w = 0 Addition Rule

The planes of a zone are all parallel to the zone

axis, and their normals from any point must be
coplanar.

 The condition for a vector [ u v

w ] lying in a plane ( h k l ).

= u a + v b + w c = [u v w]
If = AB + AC
( and are scalars),
then will lie in plane ( h k l )
1
1
AB = a + b
h
k
1
1
AC = a + c
h
l
1

= ( + ) a + b + c = u a + v b + w c
h
k
l
h u = ( + )

h u + k v + l w = 0 Zone equation
kv =
lw =

All crystal systems satisfy the zone equation.

Diffusivity of Carbon in BCC and

FCC
Carbon atom has a greatly higher
diffusivity in ferrite than in austenite, while
the maximum solubility of carbon in ferrite is
much lower than in austenite.
A.P.F octahedral interstice tetrahedral interstice
BCC
FCC

0.68
0.74

r/R=0.16
r/R=0.41

r/R=0.29
r/R=0.22

The locations of all atoms in the unit

cell

in BCC
1 1 1
, ,
2 2 2

0,0,0

in FCC
1 1
, ,0
2 2

0,0,0

in CsCl
Cs+

1 1 1
, ,
2 2 2

Cl-

0,0,0

1 1
,0,
2 2

1 1
0, ,
2 2

The locations of all atoms in the unit

cell

in Diamond

Coordinates for the corresponding atoms in the

Motif, (0,0,0) , (, , )
0,0,0

1 1
, ,0
2 2

1 1
,0,
2 2

1 1
0, ,
2 2

1 1 1
, ,
4 4 4

3 3 1
, ,
4 4 4

3 1 3
, ,
4 4 4

1 3 3
, ,
4 4 4

The locations of all atoms in the unit

cell

in Diamond

Coordinates for the corresponding atoms in the

Motif, (0,0,0) , (, , )
0,0,0

1 1
, ,0
2 2

1 1
,0,
2 2

1 1
0, ,
2 2

3 3 3
, ,
4 4 4

1 1 3
, ,
4 4 4

1 3 1
, ,
4 4 4

3 1 1
, ,
4 4 4

The locations of all atoms in the unit

cell

in NaCl
ClNa+

1 1
, ,0
0,0,0
2 2
1 1 1 1
0,0,
, ,
2 2 2 2

1 1
,0,
2 2
1
,0,0
2

1 1
0, ,
2 2
1
0, ,0
2

The locations of all atoms in the unit

cell

in ZnS (Zinc Blende -Type)

S-

0,0,0

Zn+

1 1 1
, ,
4 4 4

1 1
, ,0
2 2
3 3 1
, ,
4 4 4

1 1
,0,
2 2

3 1 3
, ,
4 4 4

1 1
0, ,
2 2
1 3 3
, ,
4 4 4

The Locations of Interstices

in FCC and in BCC

The Locations of Interstices

in FCC

Octahedral interstices
1 1 1
, ,
2 2 2

1
0,0,
2

1
0, ,0
2

1
,0,0
2

The Locations of Interstices

in FCC

Tetrahedral interstices
1 1 1
, ,
4 4 4
3 1 3
, ,
4 4 4

3 3 1
, ,
4 4 4
1 3 3
, ,
4 4 4

3 3 3
, ,
4 4 4
1 3 1
, ,
4 4 4

1 1 3
, ,
4 4 4
3 1 1
, ,
4 4 4

The Locations of Interstices

in BCC

Octahedral interstices
1 1
, ,0
2 2

1 1
,0,
2 2

1 1
0, ,
2 2

0,0,

1
0, ,0
2

1
2

1
,0,0
2

The Locations of Interstices

in BCC

Tetrahedral interstices
1 1
, ,0
2 4

1 1
,0,
2 4

1 1
, ,0
4 2

1 1
,0,
4 2
1 3
, ,0
2 4

1 1
0, ,
2 4
1 3
,0,
2 4

1 1
0, ,
4 2
3 1
, ,0
4 2

3 1
,0,
4 2

1 3
0, ,
2 4

3 1
0, ,
4 2

The effect of crystal orientation on the mechanical behaviors

Example 1. Explain the typical face-centered single crystal stressstrain curve in the following figure.

Example 2.
(a)

If the tensile stress axis is along [2 1 -1], then how many slip
systems are provided for the start deformation in FCC single
crystal? List out the slip systems.

(b) If the compressive stress axis is along [110], repeat the above
question.
Further Reading:
1. R. E. Reed-Hill and R. Abbaschian, Physical Metallurgy
Principles. PWS-KENT Publishing Company, Boston, 1992, Ch.
1 and Ch. 5.
2. W. C. Leslie, The Physical Metallurgy of Steels, McGraw-Hill.
Auckland, 1981, Ch. 2.

From: mdavis3206@aol.com (MDavis3206)

Newsgroups: sci.engr.metallurgy
Subject: TWA 800 Failure Analysis
Date: 31 Jul 1996 18:05:40 -0400
Organization: America Online, Inc. (1-800-827-6364)

To determine if an explosion occurred on TWA Flight 800,

Metallurgists will look for the presence of mechanical or deformation
twins in aluminum.
Being FCC, aluminum doesn't normally mechanically twin at ambient
Temperatures unless it is deformed at extremely high strain rates over a short
time interval (i.e. a short duration shock wave induced by an explosion).
Impacts with the ground or water most likely involve deformation at relatively
low strain rates where dislocation slip, as opposed to twinning, is the primary
mode of plastic deformation. This may also apply to any steel structures in
the vicinity of the explosion as well.
It should be noted that this is only one aspect of the failure analysis.
Fracture mode, for example, also changes with strain rate (i.e. ductile to
brittle).

Lattice and Motif in Three Dimensions

Unit cell a parallelepiped having lattice points at
its corners. Stacking unit cells parallel to each
other in 3-D will generate the pattern or structure.
As for meshes, unit cells may be primitive
(having lattice points only at their corners, i.e.,
having a volume such as to contain only one
lattice point), or non-primitive (containing
more than one lattice point).

If one corner of the unit cell is taken as the origin, the three
edges of the cell meeting at that comer define the vectors a, b
and c, whose lengths a, b and c are the lattice parameters and
whose directions are the crystallographic reference axes x, y
and z. The interaxial angles y : z, z : x and x : y are,
respectively ,and(taken to be 90 for cubic crystal ).

The lattice describes only the periodicity,

and for a full description we need also:
Lattice motif the components of a pattern
or structure associated with one lattice point.
That is: LATTICE + MOTIF = STRUCTURE
If the lattice and the motif are each described by
mathematical functions, a more precise meaning has
to be attached to the operation indicated by the " + "
in the above expression. The operation is called
convolution.

Formal description of structures

Formally the description must give:
the dimensions of the unit cell;
the lattice type;
the positions of the atoms in the lattice motif.
The description may be simplified by choosing
a unit cell that displays the symmetry of the
structure and has the simplest possible shape
consistent with that symmetry.

Of the six unit cell shapes in common use three have

orthogonal reference axes:
Cubic

a=b=c

Tetragonal

a=bc

Orthorhombic

a .b c

The others are:

o
o

=
90
,

=
120
a
=
b

c
Hexagonal

Monoclinic a b c = = 90 o , 90 o , taken to be obtuse

Triclinic

o
a b c 90

If we choose these unit cells, some lattice types will be nonprimitive. The conventional non-primitive lattice types are:
Lattice points at 0, 0, 0 and
2

0,

A
B

, 0;

, 0,

, 0.

, 0,

; 0,

, 23 , 23 .

The R lattice occurs only in crystals that possess

one triad axis, that is in the trigonal system.
Note: If there is an atom at vector distance r
from the origin, there are exactly equivalent atoms
at r + T where T is a lattice translation.

Graphite
o

Formally graphite is hexagonal, lattice type P,with a = 2.46 A

and

c = 6.73 A

The lattice motif contains four C atoms with coordinates .

0, 0, 0;

2
3

, 13 , 0; 0, 0, 12 ;

1
3

, 23 , 12

Graphite is a layer structure.

Points within unit cell

1Every point within a unit cell can be identified in terms of the
coefficients along the three coordinate axes.

2A translation from any selected site within a unit cell by an

integer multiple of lattice constants (a, b, or c) leads to an
identical position in another unit cell.

3A body-centered lattice has identical sites that are related

by
This gives us

translation.
identical sites per unit cell.

4A face-centered lattice has identical sites that are related

by
This gives us

translation.
identical sites per unit cell.

Seven Crystal Systems and Fourteen Bravais Lattices

The description of crystal structures by means

of unit cell has an important advantage. All
possible structures reduce to a small number of
basic unit cell geometry. This is demonstrated
in two ways.

FIRST, there are only seven, unique unit cell

shapes that can be stacked together to fill
three-dimensional space. These are so-called
the seven crystal systems.

Seven Crystal Systems and Fourteen Bravais Lattices

SECOND, we must consider how atoms (viewed as hard

spheres) can be stacked together within a given unit cell.
To do this in a general way, we begin by considering
lattice points, theoretical points arranged periodically
in three-dimensional space, rather than actual atoms or
spheres.
There are so-called fourteen Bravais lattices. These
lattices are skeletons upon which crystal structures are
built by placing atoms or group of atoms on the lattice
points.

Seven Crystal Systems and Fourteen

Bravais Lattices

Note:
1.

All lattice points have the same environment

in the same orientation and are
indistinguishable from one another.

2.

Any lattice point is related to any other by a

simple lattice translation.

Seven Crystal Systems and Fourteen Bravais Lattices

The simplest possibility is with one atom

centered on each lattice point; BCC and FCC
metal structures are of this type. However, a
very large number of actual crystal structures
have more than one atom associated with a
given lattice point.

Seven Crystal Systems and Fourteen Bravais Lattices

By placing a motif unit of one or more atoms at

every lattice point, the regular structure of a perfect
crystal is obtained.

Seven crystal systems:

Cubic , Tetragonal ,
Orthorhombic , Hexagonal ,
Rhombohedral , Monoclinic ,
Triclinic .

Seven Crystal Systems and Fourteen

Bravais Lattices

Fourteen Bravais lattices:

Triclinic
Monoclinic
Orthorhombic
Tetragonal
Hexagonal
Trigonal
Cubic

1 : P.
2 : P, C.
4 : P, C, I, F.
2 : P, I.
1 : P.
1 : R.
3: P, I, F.

Seven Crystal Systems and Fourteen Bravais Lattices

Note:
1.

2.

All lattice points have the same environment in

the same orientation and are indistinguishable
from one another.
Any lattice point is related to any other by a
simple lattice translation.

1/2

1/2

1/2

1/2

lattice + motif = structure

primitive cubic lattice

motif = Cu at 0,0,0
Zn at 1/2, 1/2, 1/2

1/4

3/4

1/4

3/4

1/4

3/4

1/4

3/4

1/4

Lattice: face-centred cubic

Motif: C at 0,0,0 C at 1/4,1/4,1/4

3/4

1/4

1/4

3/4

3/4

1/4

1/4

3/4

Lattice: face-centred cubic

Motif: Zn at 0,0,0

S at 1/4,1/4,1/4

Graphite
o

Formally graphite is hexagonal, lattice type P,with a = 2.46 A

and

c = 6.73 A

The lattice motif contains four C atoms with coordinates .

0, 0, 0;

2
3

, 13 , 0; 0, 0, 12 ;

1
3

, 23 , 12

Graphite is a layer structure.