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Structure
ME 2105
R. R. Lindeke
Overview:
Crystal Structure matter assumes a
periodic shape
Non-Crystalline or Amorphous structures
exhibit no long range periodic shapes
Xtal Systems not structures but potentials
FCC, BCC and HCP common Xtal
Structures for metals
Point, Direction and Planer IDing in Xtals
X-Ray Diffraction and Xtal Structure
Energy and Packing
Non dense, random packing Energy
typical neighbor
bond length
typical neighbor r
bond energy
Energy
Dense, ordered packing
typical neighbor
bond length
typical neighbor r
bond energy
Crystal Structure
Means: PERIODIC ARRANGEMENT OF ATOMS/IONS
OVER LARGE ATOMIC DISTANCES
Leads to structure displaying
LONG-RANGE ORDER that is
Measurable and Quantifiable
Coordination No. = 6
(# nearest neighbors)
for each atom as seen
(Courtesy P.M. Anderson)
Atomic Packing Factor (APF)
Volume of atoms in unit cell*
APF =
Volume of unit cell
*assume hard spheres
APF for a simple cubic structure = 0.52
volume
atoms atom
a 4
unit cell 1 p (0.5a) 3
R=0.5a 3
APF =
a3 volume
close-packed directions
unit cell
contains (8 x 1/8) =
1 atom/unit cell Here: a = Rat*2
Adapted from Fig. 3.23, Where Rat is the handbook
Callister 7e.
atomic radius
Body Centered Cubic Structure (BCC)
Atoms touch each other along cube diagonals within a
unit cell.
--Note: All atoms are identical; the center atom is shaded
differently only for ease of viewing.
ex: Cr, W, Fe (), Tantalum, Molybdenum
2a
Close-packed directions:
R
a length = 4R = 3 a
atoms volume
4
unit cell 2 p ( 3a/4) 3
3 atom
APF =
3 volume
Adapted from
Fig. 3.2(a), Callister 7e.
a
unit cell
APF for a body-centered cubic structure = 0.68
Face Centered Cubic Structure (FCC)
Atoms touch each other along face diagonals.
--Note: All atoms are identical; the face-centered atoms are shaded
differently only for ease of viewing.
A sites
Top layer
c
B sites
Middle layer
A sites
a Adapted from Fig. 3.3(a),
Bottom layer
Callister 7e.
nA
r =
VC NA
000
y
a b
Point coordinates for unit cell
x (body diagonal) corner are
z 2c 111
x y z
a/2 b 0c
Projections:
Projections in terms of a,b and c: 1/2 1 0
Reduction: 1 2 0
Enclosure [brackets] [120]
Linear Density considers equivalance and is
important in Slip
Number of atoms
Linear Density of Atoms LD =
Unit length of direction vector
[110]
ex: linear density of Al in [110]
direction
a = 0.405 nm
# atoms
a 2
LD = = 3.5 nm -1
length 2a
u1u2 v1v2 w1w2
= Cos -1
u 2
1 v w u v w
2
1
2
1 2
2
2
2
2
2
Where uis , vis & wis are the Miller Indices of the directions in
question
a2
u= 1
3
2u ' - v ' = 1
3
2 1 - 1 = 1
3
1
- v= 1
3
2v '- u ' = 1
3
2 1 - 1 = 1
3
1
a3
a1
t = - u v = - 1 3
1
3 = - 2 -2
3
w = w' = 0
M-B Indices: [11 20]
Defining Crystallographic Planes
Miller Indices: Reciprocals of the (three) axial
intercepts for a plane, cleared of fractions &
common multiples. All parallel planes have
same Miller indices.
x y z
Intercepts a -b c/2
Intercept in terms of lattice parameters -1 1/2
Reciprocals 0 -1 2
Reductions N/A
Enclosure (012)
Crystallographic Planes (HCP)
In hexagonal unit cells the same idea is used
z
example a1 a2 a3 c
1. Intercepts 1 -1 1
2. Reciprocals 1 1/ -1 1
1 0 -1 1 a2
3. Reduction 1 0 -1 1
a3
(100) 4 3
a= R
3
2a atoms in plane
atoms above plane
atoms below plane
3
h= a
2
r (g/cm3 )
5
Ceramics have... 4
Titanium
Al oxide
less dense packing 3
Diamond
Si nitride
Aluminum Glass -soda
often lighter elements Concrete
Silicon PTFE
Glass fibers
GFRE*
2 Carbon fibers
Polymers have... Magnesium Graphite
Silicone CFRE*
Aramid fibers
PVC
low packing density PET
PC
AFRE*
1 HDPE, PS
(often amorphous) PP, LDPE
lighter elements (C,H,O)
0.5
Composites have... 0.4
Wood
X-ray
intensity n
d =2 sin
(from c
detector)
c
X-Rays to Determine Crystal Structure
Incoming X-rays diffract from crystal planes.
reflections must
be in phase for
a detectable signal!
extra Adapted from Fig. 3.19,
distance
Callister 7e.
traveled
by wave 2 spacing
d between
planes
Measurement of
critical angle, c,
allows computation of X-ray
n
planar spacing, d. intensity d=
(from 2 sin c
For Cubic Crystals: detector)
d hkl =
a
h2 k 2 l 2 c
h, k, l are Miller Indices
Figure 3.34 (a) An x-ray diffractometer. (Courtesy of
Scintag, Inc.) (b) A schematic of the experiment.
X-Ray Diffraction Pattern
z z z
c c c
y (110) y y
a b a b a b
Intensity (relative)
x x x (211)
(200)
Diffraction angle 2