Beruflich Dokumente
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BASIC CRYSTALLOGRAPHY
Rajesh Prasad
rajesh@am.iitd.ac.in
Matter
Solid
Liquid
Liquid
crystal
Crystalline
Amorphous
Quasicrystals
Nobel Prize 2011
Gas
Lattice?
A 3D translationally
periodic arrangement
of points in space is
called a lattice.
Classification of Lattices
Lattices
7 crystal
systems
14 Bravais
Lattices
Bravais Lattices
1. Cubic
2. Tetragonal
3. Orthorhombic
4. Hexagonal
5. Trigonal
6. Monoclinic
7. Triclinic
P: Simple; I: body-centred;
F: Face-centred; C: End-centred
F
F
Bravais lattices
1. Cubic
Simple cubic
Primitive cubic
Cubic P
Orthorhombic C
End-centred orthorhombic
Base-centred orthorhombic
Cubic Crystals?
a=b=c; ===90
7 crystal Systems
Unit Cell Shape
Crystal System
1. a=b=c, ===90
Cubic
2. a=bc, ===90
Tetragonal
3. abc, ===90
Orthorhombic
Hexagonal
5. a=b=c, ==90
Rhombohedral
OR Trigonal
6. abc, ==90
Monoclinic
7. abc,
Triclinic
Bravais Lattices
1. Cubic
2. Tetragonal
3. Orthorhombic
4. Hexagonal
5. Trigonal
6. Monoclinic
7. Triclinic
a
2
Bravais lattices
1. Cubic
2. Tetragonal
3. Orthorhombic P
4. Hexagonal
5. Trigonal
6. Monoclinic
7. Triclinic
Bravais lattices
1. Cubic
2. Tetragonal
3. Orthorhombic
4. Hexagonal
5. Trigonal
6. Monoclinic
7. Triclinic
History:
ML Frankenheim
1801-1869
1835:
15 lattices
X
1856: 14 lattices
Couldnt
find his
photo on
the net
Auguste Bravais
1811-1863
1850: 14 lattices
KANPUR
1ST FEB. 2016:
13 lattices !!!
Nonprimitive cell
A unit cell of a
lattice is NOT
unique.
Primitive
cell
Primitive
cell
Lattices are
classified on the
basis of their
symmetry
Symmetry?
If an object is brought into selfcoincidence after some
operation it said to possess
symmetry with respect to that
operation.
Translational symmetry
Rotation Axis
If an object come into self-coincidence through smallest
non-zero rotation angle of then it is said to have an nfold rotation axis where
0
n=
360
=180
n=2
=90
n=4
Z
Angles:
180
120
90
72
60
45
Fold:
Graphic symbols
Crsytallographic Restriction
5-fold symmetry or Pentagonal symmetry is
not possible for Periodic Tilings
Symmetries higher than 6-fold also not
possible
Only possible rotational symmetries for lattices
Symmetry of lattices
Lattices have
Translational symmetry
Rotational symmetry
Reflection symmetry
Classification of Lattices
Crystal systems
and Bravais
Lattices
Classification
of lattices
Based on the point group symmetry
alone (i.e. excluding translational
symmetry
7 types of lattices
7 crystal systems
Based on the space group symmetry, i.e.,
rotational, reflection and translational
symmetry
14 types of lattices
14 Bravais lattices
7 crystal Systems
Defining
symmetry
Crystal
system
Conventional
unit cell
or
Cubic
a=b=c, ===90
only 1
or
Tetragonal
a=bc, ===90
or m
or
Hexagonal
only 1
or
only 1
or m
Monoclinic
abc, ==90
Triclinic
abc,
None or i
Tetragonal symmetry
Cubic C = Tetragonal P
Cubic symmetry
Cubic F Tetragonal I
a=bc, ===90
A tetragonal unit cell with
two opposite rectangular
faces centred.
Bravais Lattice?
Crystal ?
A 3D translationally
periodic arrangement
of atoms in space is
called a crystal.
Lattice
A 3D
translationally
periodic
arrangement
of atoms
A 3D
translationally
periodic
arrangement
of points
1965
Symmetry Aspects of M. C. Escher's
Periodic Drawings
Macgillavry, Caroline H. (Professor of
Chemical Crystallography, Univ. of
Amsterdam)
International Union of Crystallography
Escher:
Art or Science?
Prof. Sanils Class, Every semester since 2008
Bangalore, May 26, 2009
lattice
+ Motif
crystal
Bravais Lattices
1. Cubic
2. Tetragonal
3. Orthorhombic
4. Hexagonal
5. Trigonal
6. Monoclinic
7. Triclinic
F
F
HCP Lattice
Only hexagonal lattice is Simple hexagonal
HCP crystal: ..ABAB.. Stacking of closed-packed layers
A and B not translationally equivalent
HCP crystal = Hexagonal P lattice
+ 2 atom motif (1A & 1B)
On 21.03.2013
There is no
diamond
cubic
lattice.
4343/87
45/87
Monatomic Body-Centred
Cubic (BCC) crystal
CsCl crystal
(B2)
Cl
Cs
Lattice: bcc
Feynman!
Richard P. Feynman
Feynman
s
Lectures
on Physics
Vol 1
Chap 1
Fig. 1-4
Hexagonal
symmetry
360
=
= 60 o
6
Correction:
Shift the
box
One suggested
correction:
But gives H:O = 1.5 : 1
Summary
Lattice: translationally periodic set of points.
Crystal: translationally periodic set of atoms.
Motif or basis: an atom or group of atoms associated
with each lattice point
Crystal=Lattice+Motif
HCP is a crystal structure and not a lattice.
7 crystal system and 14 Bravais: symmetry (not unit cell)
7 crystal system:
7 different point groups of
lattices
14 Bravais lattices: 14 different space groups of lattices
QUESTIONS?
Miller
Indices
54/
Miller Indices 2
c
a
x 1a+0b+0c
55/
55/77
Miller Indices 3
[100]
All parallel directions have the
same Miller indices
56/
56/77
Miller Indices of
Directions (contd.)
Direction OA
OA=1/2 a + 1/2 b + 1 c
z
Q
1/2, 1/2, 1
[1 1 2]
y
Direction PQ
y
O
P
PQ = -1 a -1 b + 1 c
-1, -1, 1
__
[111]
Miller Indices 4
[001]
Tetragonal
Cubic
[010]
[010]
[100]
100
cubic
= [100], [010],
[001]
[100]
100
= [100], [010]
tetragonal
58/
58/77
Miller Indices 5
[101]
[ 101]
[011]
y
[110]
x
[110]
[110]
[101]
[101]
[011]
[101]
110
[110]
59/
59/77
1. Select a crystallographic
coordinate system with
origin not on the plane
2. Find intercepts along axes
1 1 1
3. Take reciprocal
O
x
1 1 1
4. Convert to smallest
integers in the same ratio
1 1 1
5. Enclose in parenthesis
(111)
60/
60/77
Plane
ABCD
OCBE
origin
O*
intercepts 1
reciprocals 1 0 0
A
B
O
O*
y
D
x
C
x
Miller
Indices
(1 0 0)
Zero
represents that
the plane is
parallel to the
corresponding
axis
1 -1
1 -1 0
(1 1 0)
Bar
represents
a negative
intercept
61/
61/77
(h k l ) (h k l )
A
B
O
y
_
(100) (100)
x
(100)
62/
62/77
{hkl }
63/
63/77
Cubic
Tetragonal
y
y
x
{100}cubic = (100), (010), (001)
x
{100}tetragonal = (100), (010)
(001)
64/
64/77
100
hexagonal
Not permutations
100
cubic
[110]
[010]
[100]
Permutations
65/
65/77
(110)
{100}hexagonal = (100), (010), (110)
Not permutations
{100}cubic = (100), (010), (001)
(100)
Permutations
(010)
66/
66/77
Problem:
In hexagonal system symmetry
related planes and directions do
NOT have Miller indices which
are permutations
Solution:
Use the four-index MillerBravais Indices instead
67/
67/77
x3
x2
x1
Prismatic planes:
x3
{1100} = (1010)
x2
x1
(1010)
(0110)
(0110)
(1100)
Vectorially
Require that: U + V + T = 0
Ua1 + Va 2 +Ta3 + Wc
x3
= ua1 + va 2 + wc
a2
x1
a1 + a 2 + a 3 = 0
a1
a2
x2
1
1
U = (2u v); V = (2v u ); T = (u + v); W = w
69/
3
3
69/77
x3
a3
a2
a1
-a2
-a3
x1
a1
x2
x2: [010] [ 13 23 13 0] [1 2 1 0]
x3: [1 1 0] [ 13 13 23 0] [1 1 20]
Slip directions in hcp
21 10
[2 1 1 0]
70/
70/77
hu+kv+lw=0
h U + k V + i T +l W = 0
True for ALL crystal systems
71/87
71/77
CUBIC CRYSTALS
[111]
[hkl] (hkl)
(111)
cos =
dhkl
Interplanar spacing
between successive (hkl)
planes passing through the
corners of the unit cell
cubic
d hkl
h 2 + k 2 +l 2
O
d100 = a
(100)
d1 1 0 =
a
2
73/
73/77
Vectors vs Directions:
Miller Indices of a direction
[110] is a direction along the face diagonal of a
unit cell. It is not a vector of fixed length
Exception:
The Burgers vector
BCC
b=
1
111
2
FCC
1
b = 110
2
75/
75/77
<uvw>
(hkl)
{hkl}
[uvtw]
(hkil)
76/
76/77
Thank you
77/77
Appendices
Rhombic Dodcahedron
BCC
Tetrakaidecahedron
79/
Brillouin Zones are nothing but WignerSeitz cell of the reciprocal lattice
Real lattice
FCC
Reciprocal Lattice
BCC
Rhombic Dodcahedron
BCC
FCC
Tetrakaidecahedron
80/
T = t 21 t 22 t 23
t
31 t32 t33
2 cos + 1 = N
N
n-fold
-1
180
2
0
120
3
1 N 3
1
90
4
2
60
6
3
0
1
81/87
QUASICRYSTALS (1984)
Icosahedral symmetry (5-fold symmetry)
Lack strict
translational
periodicity ->
Quasiperiodic
Icosahedron
Penrose
Tiling
External
Morphology
Diffraction
Pattern
82/87
Neumanns Principle
Symmetry elements of a physical property of a
crystal must include all the symmetry elements of
its point group (i.e., all its rotational axes and mirror
planes).
Electrical resistance of a cubic crystal is
isotropic (spherical symmetry)
All properties that can be represented by
tensors of rank up to 2 are isotropic for
cubic crystals
83/87
Representation
surfaces of
Youngs
modulus of fcc
metals
Au
Pb
Ni
Jian-Min Zhanga,Yan
Zhanga, Ke-Wei Xub and
Vincent Ji
J Phys. Chem. Solids,
68 (2007) 503-510
84/87
A
C
B
A
B
A
Third layer A or C
A
C
C
B
Second layer B
B
A
C
B
A
C
B
A
8585/87
A
C
B
A
3 a
A
C
C
B
B
A
C
B
A
C
B
A
Orientation Relationships
In solid state phase-transformation, the new
crystalline phase has a particular orientation
relationship with the parent phase.
{110} || {111}
< 111 > || < 110 >
87/
FCC
BCC
HCP
88/
C
C
x E
AEG
y
x
(111)
y
G
CEG
z
C
(111)
ACG
(111)
C
G
(111)
ACE
A
C
89/
Crystal
Cu Crystal
Lattice
FCC
Motif
1 Cu+ ion
NaCl Crystal
FCC
1 Na+ ion + 1 Cl- ion
90/
Crystal
Cu Crystal
Lattice
FCC
Motif
1 Cu+ ion
NaCl Crystal
FCC
1 Na+ ion + 1 Cl- ion
91/
NaCl Crystal
y
Diamond Cubic Crystal: Lattice
1 & motif?
2
0,1
M
N
P
D
T
3
4
Q
L
K
A
1
2
1
4
R
M
A
0,1
1
4
L
Q
0,1
0,1
3
4
1
2
N
B
1
2
0,1
93/
b=a
A
=120
C
C
B
B
A
C
B
B
A
A
C
B
A
94/
2/3 1/3 1/2
94
Example:
Hexagonal close-packed (HCP) crystal
95/