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Physics 545
CRYSTAL STRUCTURES
a
Space transformations. Translation symmetry.
T (3,1)
b
a
TERMINOLOGY
• Lattice Point- Point that contains an atom or molecule
• U it Cell-
Unit C ll Region
R i defined
d fi d byb a,b,c
b which
hi h when
h translated
t l t d by
b integral
i t l
multiple of these vectors reproduces a similar region of the crystal
• Basis Vector-A set of linearlyy independent
p vectors ((a,b,c)
, , ) which can
be used to define a unit cell
Unit Cells
E”
F”
A two
two-dimensional
dimensional lattice showing translation of a unit cell by r = 3a + 2b.
Unit Cells
Basis Vectors = 2a 2b
2a,2b
Unit Cell = ODE”F”
Primitive Unit Cell = ODEF
Primitive Basis Vectors = a,b
Lattice Vector
R=ha+kb+lc
h,k,l are integers
Mill Indices
Miller I di
"Example: BCC
Primitive cell 1 atom.
Unit cell 2 atoms=1+8/8.
C2
Symmetry: 3C4,4C3, 12C2, 6m
A B C
D
F
G
a
r 12 = r 2 − r 1
The crystal lattice tells us that for every pair of atoms in the
atomic basis with this separation there will be an identical pair
at a separation of: r' = r − r + T
12 2 1
Where T is any
b r2 lattice vector:
T = u a + vb + wc
r1
a
Definition of lattice
" A spatial arrangement of atoms (S) represents a periodic
lattice if this arrangement is invariant with respect to TR, where
R is an integer linear combination of oneone, two or three basic
(=fundamental, primitive) vectors.
G G G
R = n1au1 + n2bu2 + n2cu3 TR ( S ) = S
"n1,2,3
1 2 3 are any
y integer
g numbers;;
"a, b and c are the lattice
constants;
" au1, bu b 2, cu3 are the
th ttranslation
l ti
vectors.
In general u1, u∧2 and u∧3 are not∧
orthogonal. α = u1u2 β = u2u3 γ = u1u3
"There
There are 6 parameters that
define a lattice a, b, c, α, β and
γ.
3 D,, Bravis Lattices
• Each unit cell is such that the entire lattice can be formed
b di
by displacing
l i the h unit
i cell
ll by
b R with
i h no gaps in
i the
h
structure (close packed)
– ie sctructures with 3,
3 4 and 6 fold symmetry can be close packed.
packed
5-fold (ie pentangles) cannot
• In 3 dimensions there are onlyy 14 ways
y of arranging
g g points
p
symmetrically in space that can give no gaps
• These arrangements are the
– BRAVIS LATTICES
• These can be further subdivided into 7 crystal structures
14 Bravais Lattices
Bravais lattices : In three dimensions there are only 14
space filling lattices
lattices, the Bravais lattices.
lattices
BCC and FCC are not primitive. bcc has 4 atoms/cell, fcc has 8 atoms/cell
fcc has closest packing, then bcc then sc (for cubic) (fcc and bcc more common than sc)
P i iti have
Primitive h 1 atom/cell,
t / ll Both
B th are Rhombohedral
Rh b h d l (Trigonal)
(T i l) (McKelvey
(M K l p10)
10)
Rhombohedral or Trigonal
g
Orthorhombic (BaseC)
Orthorhombic (P) a ≠ b ≠ c,, α = ß = γ = 90o
a ≠ b ≠ c, α = ß = γ = 90o
Orthorhombic
Hexagonal (P)
a = b ≠ c, α = ß = 90o, γ = 120o
Tetragonal
g
A
B
8 unit cells
Space group Fm3m (225)
Fluorite, CaF2
The cations lie in a fface centered cubic arrangement
g and the
anions occupy all of the tetrahedral holes
8 unit cells
Space group Fm3m (225)
Rutile, TiO2
Each titanium atom is surrounded by y an approximate
pp octahedron of
oxygen atoms, and each oxygen atom is surrounded by an approximate
equilateral triangle of titanium atoms.
8 unit cells
Space group P42/mnm (136)
Q t SiO2
Quartz,
Each silicon atom is surrounded by a tetrahedron of oxygen atoms
4 unit cells
Space group P3121 (152)
Planes
• In all the structures, there are “planes” of atoms
– extended surfaces on which lie regularly spaced atoms
– These planes have many other planes parallel to them
– These sets of planes occur in many orientations
B
A
C
D
Planes (continued)
( )
• Orientation of Planes are identified by
– Miller Indices (hkl)
"APFBCC=0.68
"APFFCC=0.74
"APFHCP=0.74
=0 74
Packing and interstitial sites.
" Unoccupied
p interstitial site in " Unoccupied interstitial site in the
the FCC structure: tetragonal BCC structure: interstitial with
and octahedral. distorted octahedral and
octahedral
t h d l symmetry.
t
FCC
BCC
" Interstitials are very important in formation of solid solutions. Example: C:Fe
steel.
Packing density and stability of the
lattice.
" Instability
I t bilit off Ti is
i related
l t d to
t a series
i off
successful phase transitions in BaTiO3