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03 Lecture Crystallography

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16 views

03 Lecture Crystallography

Uploaded by

quanlial
Copyright
© © All Rights Reserved
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Download as PPT, PDF, TXT or read online on Scribd
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Crystallography (2)

• Miller index notation for specifying directions and planes in


crystals
• Basic crystal structures found in materials
• Understand important concepts in crystal structure: coordination,
fractional coordinates, etc.
• Be able to perform basic calculations (packing efficiency, void
radius, etc.) in important materials crystal structures
Lattice planes and directions
• Just like unit cells are identical by symmetry, so are directions and
planes in a crystal
• Crystallographic directions are easy: a line passing from an origin
0,0,0 through a point u, v, w will have a direction indicated by [uvw]

Point A: coordinates 0 0 0
Point B: coordinates 1 1/2 0
Line AB: direction [1½0],
or clear fractions: [210]
Point C: coordinates 1 0 0
(or 0 0 0 in the next unit cell)
Point D: coordinates 1/3 1 1
(or – 2/3 1 1 w/ origin at C)
Line CD: direction [– 2/3 1 1]
or clear fractions: [233]
Specific direction: [uvw] Family of directions: <uvw>
Crystallographic planes
• Planes in a crystal are denoted in terms of the Miller indices
which are the reciprocals of the fractional intercepts that the
planes make with the crystallographic axes
• If a plane is parallel to an axis, the intercept is taken to be at
infinity (); the reciprocal of infinity is 1/ = 0

a b c
The intercepts 3 2 2
The reciprocals 1
/3 1/2 1/2
The Miller indices (1/3 1/2 1/2)
multiply by 6 (2 3 3)

Specific plane: (hkl) Family of planes: {hkl}


Miller indices of common planes
Indices in hexagonal structures
• Hexagonal systems are complicated by the fact that we would like
symmtrically-related planes and directions to have similar indices
• This can be alleviated by going to a 4-index system:

(hkl)  (hkil) where h+k+i=0

a3
b a2
a a1
(110)
[100] (100) [110]
Hexagonal indexing (Barrett & Massalski)
Crystal structure basics
• Crystal structure = lattice + basis
• Many metals exhibit closest packing -- equidimensional
objects are arranged so to fill space efficiently

volume occupied by atoms


• Packing efficiency =
total volume of the crystal

• The volume not occupied by atoms is void space, or voids


• The size of the void is indicated by the largest sphere that
can be fit inside it
• The coordination number of a void is the number of
atoms that immediately surround it
Crystal structure basics

2ra+2rv 2ra
rv

2ra
ra

2ra 1 rv

sin 45    2  1 0.414
2rv  2ra 2 ra
Common crystal structures
• Face-centered cubic (FCC) -- 1 atom/lattice point (4 atoms
per unit cell)
• FCC translations: 000, ½½0, ½0½, 0½½

conventional unit cell space-filling model

Examples: Cu, Ni, Au, Ag, Pb


Common crystal structures
• Hexagonal close packed (HCP) -- 2 atom/lattice point
(2 atoms per unit cell)

conventional unit cell space-filling model

Examples: Zn, Mg, Be, -Ti


Stacking sequence in the FCC and HCP
structures

HCP -- ABABAB FCC -- ABCABC


Other crystal structures

CsCl -- variant on the NaCl -- variant on the


primitive cubic face-centered cubic
Cs+ at 000 Na+ at 000 plus FCC
Cl- at ½½½ Cl- at ½00 translations
Perovskite (BaTiO3, Oxide Superconductors)

SrTiO3(001)

Ti
Sr
O
Common crystal structures
• Body-centered cubic (BCC) -- 1 atom/lattice point (2 atoms
per unit cell); not a close-packed structure

conventional unit cell space-filling model

Examples: -Fe, Cr, Mn V


The diamond crystal structure
• The diamond crystal structure is FCC with a two-atom
basis (000 and 14 14 14 + FCC translations)
• Each atom is surrounded by four identical nearest
neighbors in a tetrahedral arrangement
• Examples: Si (51022 cm-3), Ge, -Sn (group IV elements)
The zincblend crystal structure
• Like diamond, the zincblende structure is FCC with a two-
atom basis, but the atoms are different types
• Each A-atom is surrounded by four B-atom nearest
neighbors in a tetrahedral arrangement
• Commonly seen in stoichiometric compound semicon-
ductors; GaAs, CdTe, ZnSe
The würtzite crystal structure
• The würtzite structure (right) is
a hexagonal variant of the
zincblende structure in which
the stacking order of the A-B
tetrahedra is varied
• Examples: GaN, CdS, AgI
Coordination and symmetry of voids
• Voids are characterized by their coordination (number of
atoms that surround them) and their point group symmetry

tetrahedral void – surrounded


by 4 atoms with 43m symmetry

octahedral void – surrounded


by 6 atoms with m3m symmetry

Caution: point group symmetry


depends on the complete crystal
environment!
Coordination and symmetry of voids

FCC
Note that point
group symmetry
depends on the
complete crystal
environment

HCP
Coordination and symmetry of voids

Note that the BCC voids have lower symmetry


than their FCC and HCP counterparts
Twinned crystals

• A twinned crystal is one where


two parts of the same crystal are
related to each other by a
symmetry operation
• The plane that separates the two
regions is a twin plane
• Twins can form by deformation,
by growth during crystallization,
by growth during annealing, or by
solid-state phase transformations

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