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Crystal Structures (Chapter 3) 3.1. Unit Cell: (A, B, C), and Angles (
Crystal Structures (Chapter 3) 3.1. Unit Cell: (A, B, C), and Angles (
Crystal Structures (Chapter 3) 3.1. Unit Cell: (A, B, C), and Angles (
CRYSTAL STRUCTURES
(Chapter 3)
The unit cell is the smallest group of atoms possessing the symmetry of the crystal
which, when repeated in all directions, will develop the crystal lattice.
Lattice parameters (a, b, c), and angles () define the size and shape of the unit cell.
z
b y
a
x, y, z – coordinate axes
x
Simple Cubic
Atomic radius:
2r a
4r
a
2
Atoms at each corner of the cube and one in the center of each face
Each face atom touches its nearest corner atom
Cu, Al, Ag, Au, Fe
Atoms at each corner of the hexagon, one in the middle of the basal plane, and three in the
center of the hexagon
The greatest possible density
Zr, Mg, Ti
Total = 2 atoms
FCC
N = 8 x (1/8) + 6 x (1/2) = 4
8 atoms at the corners x 1/8 = 1 atom
6 face-centered x ½ = 3 atoms
________________
Total = 4 atoms
HCP
N = 12 x (1/6) + 2 x (1/2) + 3 = 6
12 atoms at the corners x 1/6 = 2 atoms
2 face centered x ½ = 1 atom
3 center atoms = 3 atoms
Total = 6 atoms
The coordination number is the number of atoms touching a particular atom, or the
number of nearest neighbors.
BCC: CN = 8
FCC: CN = 12 (close packed - maximum)
HCP: CN = 12 (close packed - maximum)
Point coordinates
The position of any point within unit cell may be
specified in terms of its coordinates as fractional
multiplies of the unit cell edge lengths.
Labeling conventions have been established in which three integers or indices are used to
designate planes and directions.
2. Define the components of the vector on each of the three coordinate axes
The three indices, not separated by commas, are enclosed in square brackets.
Negative numbers should be written with a bar over the number.
x y z
[u v w]
z
[011]
[111]
-y y
[100]
[110]
x
Family <100>
[100] [100]
[010] [010]
[001] [001]
a/2 b 0
c
1/2 1 0
b y 1 2 0
a
x [1 2 0]
Translation
[110] x
Atoms are arranged in planes. Planes are labeled by Miller indices: (hkl)
1. Identify the points at which the plane intercepts the x, y, and z-axes in terms of
the number of lattice parameters. (If the plane passes through the origin, another
plane must be constructed by translation.)
Intersection 1 -1 1 1 1 3
2 2 4
Reciprocal 1 1 1 1 1 2 2 1 (4) x3
1 -1 1 3
Reduction 6 3 4
(010) z
(100
(010)
- y
y
Translation
012
y
Equivalent planes
(210)
A
B (111)
(0001) C
C
o
m
m
o
n
M
i
l
l
e
r
i
Gordana A. Cingara, BTECH-3SP3 n 10
d
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HCP FCC
• A plane • A plane
• B plane placed in a voids of plane A • B plane placed in a voids of plane A
• Next plane - A • Next plane placed in voids positions C
Stacking ABAB… • Stacking ABCABC…
HCP FCC
The best known example for allotropy is iron. When iron crystallizes at 1536oC it is BCC. ( -
iron), at 1394oC the structure changes to FCC ( -iron or austenite), and at 911oC it again
becomes BCC. ( -iron or ferrite).
1536
911
Window glass
Ceramic
Many polymers
Single crystal – all unit cells are packed in the same way (large peace of material with
the same orientation)
Polycrystal – the crystallographic orientation varies from grain to grain. Most materials
contain many crystals called GRAINS.
The GRAIN BOUNDARY (GB) is the interface where two crystals with different
crystallographic orientations are joined together.
3.7 Anisotropy