Ch3 - Crystal Structures & Crystallography
Ch3 - Crystal Structures & Crystallography
Ch3 - Crystal Structures & Crystallography
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Why Study Crystal Structures and Crystallography ? Why Study Crystal Structures and Crystallography ?
1. The properties of some materials are directly related to their crystal structures
All of these specimens are of the same
2. Significant property differences exist between crystalline and non-crystalline material, aluminum oxide Al2O3 but they
materials having the same composition have different optical properties. Why?
Single crystal (sapphia ) is
Diamond transparent
Polycrystal is composed of
numerous and very small
single crystals which makes
Fullerene this material optically
C60 translucent
Polycrystal containing 5%
porosity is opaque
Graphite
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Chapter 3. Crystal Structure 12/7/2022
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Chapter 3. Crystal Structure 12/7/2022
CRYSTAL STRUCTURE
We can rationalize the geometry of the crystal
structure shown above by adding space lattice,
with line intersections at atom centers.
two-dimensional frame
b) Atomic arrangement
a) Crystal
c) Crystal Lattice:
- Atoms as hard sphere; A SPACE LATTICE is an infinite, periodic array of points, in which each
- Drawn lines that point has identical surroundings to all others.
intersections at atom
centers A CRYSTAL STRUCTURE is a periodic arrangement of atoms in the crystal that
can be described by a LATTICE + BASIS ATOMS
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Chapter 3. Crystal Structure 12/7/2022
Primitive Face-
Centered
Body- Side-
Centered Centered
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7 Crystal Systems and 14 Bravais Lattices Crystallographic Indices of Points, Directions and Planes
• All periodic unit cells may be described via these 3 vectors and angles, if and
only if
+ Vectors a, b, and c as unit vectors of a 3D coordinate system.
Combining 7 Crystal + Coordinate system is Right-Handed!
Classes => Crystallographic Coordinate System
(cubic, tetragonal,
• We can define points, directions and planes with a “triplet” of numbers in
orthorhombic,
units of a, b, and c unit cell vectors, calling “ Miller Index”
hexagonal,
monoclinic, triclinic, MILLER INDEX OF POINTS
trigonal) To define a point within a unit cell….
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Chapter 3. Crystal Structure 12/7/2022
Crystallographic Indices of Points, Directions and Planes Crystallographic Indices of Points, Directions and Planes
Example 1
MILLER INDEX OF DIRECTIONS (a) What is crystallographic direction along x, y, z ?
Procedure: Example 2
1. Any line (or vector direction) is specified by 2 points. (a) What lattice direction does the lattice point 264
• The first point is, typically, at the origin (000). correspond?
2. Determine length of vector projection in each of 3 axes in
units (or fractions) of a, b, and c. (b) The lattice direction [132] from the origin.
X (a), Y(b), Z(c)
1 1 0 Note: For cubic crystals, the directions are all
3. Multiply or divide by a common factor to reduce the
equivalent by symmetry : [1 0 0], [ 1 0 0], [0 1 0], [0 1 0],
lengths to the smallest integer values, u v w.
[0 0 1], [0 0 1 ], are belong to “ Family” of
4. Enclose in square brackets: [u v w]: [110] direction.
5. Designate negative numbers by a bar 0 crystallographic directions, e.g. <1 0 0>
• Pronounced “bar 1”, “bar 1”, “zero” direction. ( Angled brackets denote a family of directions )
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Crystallographic Indices of Points, Directions and Planes Crystallographic Indices of Points, Directions and Planes
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Chapter 3. Crystal Structure 12/7/2022
Crystallographic Indices of Points, Directions and Planes Crystallographic Indices of Points, Directions and Planes
MILLER INDEX OF PLANES
MILLER INDEX OF PLANES
❑ A ‘‘family’’ of planes contains all those
Self-Assessment Example planes that are crystallographically
equivalent that is, having the same
a)What is the designation of the top face of the unit cell in
Miller Index notation? atomic packing;
b) Compare different crystallographic planes ❑ A family is designated by indices that
are enclosed in braces e.g., {100}.
❑ For example, in cubic crystals the
(111), (-1-1-1), (11-1), (-1-11), (1-11),
(-11-1), (-111), and (1-1-1) planes all
belong to the {111} family.
❑ Also, in the cubic system only, planes
having the same indices, irrespective
of order and sign, are equivalent. For
example, both (123) and (312) belong
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to the {123} family.
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1. To emphasize that they are equal, a • Projection of the vector D in units of [a1
and b is changed to a1 and a2. a2 c] gives u’=1, v’=1, and w’=1.
2. The unit cell is outlined in blue.
3. A fourth axis is introduced (a3) to • Using Eq.:
show symmetry.
• Symmetry about c axis makes a3
equivalent to a1 and a2.
• Vector addition gives a3 = –( a1 +
a2).
4. This 4-coordinate system is used:
[a1 a2 –( a1 + a2) c]
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Chapter 3. Crystal Structure 12/7/2022
Find Miller- Bravais Indices for HCP: Find Miller-Bravais Indices for HCP:
1. Find the intercepts, r and s, of the plane with
any two of the basal plane axes (a1, a2, or What is the Miller Index of the pink plane?
a3), as well as the intercept, t, with the c
axes.
1. The plane’s intercept a1, a3 and c at
2. Get reciprocals 1/r, 1/s, and 1/t.
r=1, s=1 and t= ∞, respectively.
3. Convert reciprocals to smallest integers in
2. The reciprocals are 1/r = 1, 1/s = 1,
same ratios.
and 1/t = 0.
4. Get h, k, i , l via relation i = - (h+k), where h
3. They are already smallest integers.
is associated with a1, k with a2, i with a2,
4. We can write (h k i l) = (1 ? 1 0).
and l with c.
5. Using i = - (h+k) relation, k=–2.
5. Enclose 4-indices in parenthesis: (h k i l)
6. Miller Index is (12 11)
6. Find Miller Indices for HCP:
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Chapter 3. Crystal Structure 12/7/2022
THE FACE-CENTERED CUBIC CRYSTAL STRUCTURE THE FACE-CENTERED CUBIC CRYSTAL STRUCTURE
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Chapter 3. Crystal Structure 12/7/2022
PLANE
(110)
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ATOMIC PACKING FRACTION FOR FCC THE BODY-CENTERED CUBIC CRYSTAL STRUCTURE
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Chapter 3. Crystal Structure 12/7/2022
THE BODY-CENTERED CUBIC CRYSTAL STRUCTURE THE BODY-CENTERED CUBIC CRYSTAL STRUCTURE
Again, geometry along close-packed direction ATOMIC PACKING FRACTION FOR BCC, APF=?
give relation between a and R.
Close-packed directions are belong to <111>
family
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MSE 3016: Introduction to Materials Science & Engineering, [email protected]
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THE HEXAGONAL CLOSE-PACKED CRYSTAL STRUCTURE THE HEXAGONAL CLOSE-PACKED CRYSTAL STRUCTURE
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CaTiO3 BaTiO3
• It is also possible for ceramic compounds to have more than
one type of cation; for two types of cations, their chemical
formula may be designated as AmBnXp. Example: compute the theoretical density for NaCl. How
• Barium titanate (BaTiO3), having both Ba2 and Ti4 cations. does this compare with its measured density?
This material has a perovskite crystal structure Ans. 2,14 g/cm3 and 2,16 g/cm3
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To have constructive interference (I.e., waves ADD): Distances between Miller Indexed planes
For cubic crystals: For hexagonal crystals:
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Chapter 3. Crystal Structure 12/7/2022
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MSE 3016: Introduction to Materials Science & Engineering, [email protected]
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Due on Tuesday, week 5. 1. What is the difference between atomic structure and crystal structure?
2. What is the difference between a crystal structure and a crystal system?
Chaper 3: 3. Here are unit cells for two hypothetical metals:
(William D. Callister, Jr. Materials Science and Engineering An Introduction (a) What are the indices for the directions indicated by the two vectors in sketch (a)?
8th Edition) (b) What are the indices for the two planes drawn in sketch (b)?
4. For tetragonal crystals, cite the indices of directions and planes that are
3.3; 3.5; 3.8; 3.12; 3.27; 3.29; 3.39; 3.41; 3.54; 3.55 equivalent to each of the following:[101]; [110]; [010]; (120), (2-10), (122)
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