Engineering 45: Crystallography

Engineering 45
Crystallography
Bruce Mayer, PE
Licensed Electrical & Mechanical Engineer
BMayer@ChabotCollege.edu
Engineering-45: Materials of Engineering Bruce Mayer, PE

1 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
Crystal Navigation
 As Discussed
Earlier A Unit Cell is
completely
Described by Six
Parameters
• Lattice Dimensions:
a, b ,c  Navigation within a
• Lattice (InterAxial) Crystal is Performed
Angles: in Units of the
,  , Lattice Dimensions
a, b, c
Point COORDINATES
 Cartesian CoOrds
(x,y,z) within a Xtal
are written in
Standard Paren &
Comma notation,
but in Terms of
Lattice Fractions.  Sketch the Location
 Example of the Point with
• Given TriClinic unit Xtal CoOrds of:
Cell at Right (1/2, 2/5, 3/4)

Point Coordinate Example
 From The CoOrd
Spec, Convert
measurement to
Lattice Constant
Fractions
• x → 0.5a
• y → 0.4b
• z → 0.75c
 To Locate Point
Mark-Off Dists on  Located Point
the Axes (1/2, 2/5, 3/4)
Crystallographic DIRECTIONS
 Convention to specify crystallographic directions: 3
indices, [uvw] - reduced projections along x,y,z axes
 Procedure to 3. reduce indices to smallest

Determine Directions INTEGER values
1. vector through origin, or 4. enclose indices in
translated if parallelism brackets w/o commas
z z
is maintained
2. length of vector-
PROJECTION on each [111]
axes is determined in
y
terms of unit cell y
[010] _
dimensions (a, b, c); [001]
negative index in x
[110]
opposite direction x
Example  Xtal Directions
 Write the Xtal  Step-1: Translate
Direction, [uvw] for Vector to The Origin
the vector Shown in Two SubSteps
Below

 After −x Translation,  Step-2: Project
Make −z Translation Correctly Positioned
Vector onto Axes

 Step-3: Convert
Fractional Values to
Integers using LCD
for 1/2 & 1/3 → 1/6
• x: (−a/2)•(6/a) = −3
• y: a•(6/a) = 6
• z: (−2a/3)•(6/a) = −4
 Step-4: Reduce to
Standard Notation:
 3 6  4  364
Crystallographic PLANES
 Planes within Crystals Are Designated
by the MILLER Indices
 The indices are simply the
RECIPROCALS of the Axes
Intersection Points of the Plane, with
All numbers INTEGERS
• e.g.: A Plane Intersects the Axes at (x,y,z)
of (−4/5,3,1/2) Then The Miller indices:
 1 1 1   5 1 2
      15 4 24  
 4 5 31 2  4 3 1
Miller Indices – Step by Step
 MILLER INDICES specify crystallographic planes: (hkl)
 Procedure to
Determine Indices
1. If plane passes through 4. Reduce indices by
origin, move the origin common factor for
(use parallel plane) smallest integers
2. Write the INTERCEPT 5. Enclose indices in
for each axis in terms of Parens w/o commas
lattice parameters
(relative to origin)
3. RECIPROCALS are
taken: plane parallel to
axis is zero (no
intercept → 1/ = 0)
Example  Miller Indices
 Find The Miller Indices for the Cubic-Xtal
Plane Shown Below

The Miller Indices Example
 In Tabular Form
Step Operation x y z
1 Intercepts 3a/4 3a a
2 Intercepts in Lattice Dim Multiples 3/4 3 
3 Reciprocals 4/3 1/3 0
4 Reduction to Integers 4 1 0
5 Enclosure (4 1 0)

More Miller Indices Examples
 Consider the (001) Plane
z
x y z
Intercepts   1
Reciprocals 0 0 1
Reductions (none needed)
y Enclosure (001)
x  Some Others
2 3 6

FAMILIES of DIRECTIONS
 Crystallographically EQUIVALENT DIRECTIONS →
< V-brackets > notation
• e.g., in a cubic system,
100  100  010  010  001  001  100
Also : 123  312  123
 Family of <111> directions: SAME Atomic
ARRANGEMENTS along those directions

FAMILIES of PLANES
 Crystallographically EQUIVALENT PLANES →
{Curly Braces} notation
• e.g., in a cubic system,
110  110  101  101  011  010  {110}
 Family of {110} planes:

SAME ATOMIC
ARRANGEMENTS
within all those planes

Hexagonal Structures
 Consider the Hex Plane-C
Structure at Right
with 3-Axis CoOrds
 The Miller Indices Plane-B
• Plane-A → (100)
• Plane-B → (010)
• Plane-C → (110)
 BUT Plane-A
• Planes A, B, & C are Crystallographically IDENTICAL

– The Hex Structure has 6-Fold Symmetry
• Direction [100] is NOT normal to (100) Plane
4-Axis, 4-Index System
 To Clear Up this
Confusion add an
Axis in the BASAL, Plane-C
or base, Plane
 The Miller Indices
now take the Plane-B
form of (hkil)
• Plane-A → 1010  
• Plane-B → 0110  
• Plane-C → 1100   Plane-A

4-Axis Directions
 Find Direction
Notation for the a1
axis-directed unit
vector
 Noting the Right-
Angle Projections
find
Operation a1 a2 a3 z
Projections 1•a1 -a2/2 -a3/2 
Projections in Lattice Multiples 1 -1/2 -1/2 
Mult by LCF to Clear Fracs 2 -1 -1 0
Enclosure
Engineering-45: Materials of Engineering
2110 Bruce Mayer, PE
More 4-Axis Directions
1120
1210
1100 1120
2110 Bruce Mayer, PE
4-Axis Miller-Bravais Indices
 Construct Miller-Bravais (Plane) Index-Sets by
the Intercept Method
Intercepts : , , ,1 Intercepts : 1,1, 1 2 , 
Plane Reciprocal s : 0,0,0,1 Reciprocal s :1,1,-2,0
Enclosure : 0001 Enclosure : 1120  
Plane

4-Axis Miller-Bravais Indices
 Construct More Miller-Bravais Indices by the
Intercept Method
Intercepts : 1, ,1,  Intercepts : 1, ,1,1
Plane Reciprical s :1,0,-1,0 Reciprical s :1,0,  1,1
 
Enclosure : 1010 Enclosure : 1011  
Plane

3axis↔4axis Translation
 The 3axis Indices • Where n  LCD/GCF
u' v' w' needed to produce
integers-only
 The 4axis Version  Example [100]
uvtw u  3 32 1  0  2
 Conversion Eqns v  3 32  0  1  1
u  n 32u 'v' t  1  0  1
v  n 32v'u ' w  3 0  0
t  u  v  Thus with n = 3
w  nw' 100  2110
4axis Indices CheckSum
1011 1121 2111
1010
 Given 4axis indices  Then due to Reln
• Directions → [uvtw] between a1, a2, a3
• Planes → (hkil)  t  u  v or u  v  t  0
 i  h  k or h  k  i  0
Linear & Areal Atom Densities
 Linear Density, LD  Number of Atoms
per Unit Length On a Straight LINE
 Planar Density, PD  Number of Atoms
per Unit Area on a PLANE
• PD is also called The Areal Density
 In General, LD and PD are different
for Different
• Crystallographic Directions
• Crystallographic Planes
Silicon Crystallography
 Structure = DIAMOND; not ClosePacked
Lattice Constants InterAxial 's

a (pm) b (pm) c (pm)   
543.1 543.1 543.1 90 90 90
LD & PD for Silicon
 Si
1
2
1
A  bh  a 2 a 2 cos 30
2
  
LD and PD For Silicon
PD(100)  6.7811018 atom / m 2
 For 100 Silicon
PD111 is  15.5% HIGHER
• LD on Unit Cell EDGE
2  0.5atom 1atom
LD    1.841109 at / m
a 543.1 pm
 For {111} Silicon
• PD on (111) Plane
– Use the (111) Unit Cell Plane
3  0.1667atom  3  0.5atom 2atom
PD  
1 2 base  height 0.5  2  543.1 pm  2  543.1 pm  cos 30
 
PD  2at 543.1 pm cos 30  7.830 1018 atom / m 2
2

X-Ray Diffraction → Xtal Struct.
 As Noted Earlier X-Ray Diffraction (XRD) is
used to determine Lattice Constants
 Concept of XRD → Constructive Wave
Scattering
 Consider a Scattering event on 2-Waves
Amplitude Amplitude
100% Added 100% Subtracted
 Constructive Scattering  Destructive Scattering

XRD Quantified
 X-Rays Have WaveLengths, , That are
Comparable to Atomic Dimensions
• Thus an Atom’s Electrons or Ion-Core Can Scatter
these X-rays per The Diagram Below
Path-Length Difference

XRD Constructive Interference
1 1’
 The Path Length 2’
Difference is Line
2
Segment SQT
 Waves 1 & 2 will
be IN-Phase if the
Distance SQT is an  Now by Constructive
INTEGRAL Number Criteria Requirement
of X-ray SQ  ST  dhkl sin   d hkl sin   n
WaveLengths  Thus the Bragg Law
• Quantitatively
SQ  ST  dhkl sin  n  2d hkl sin 
XRD Charateristics
 The InterPlanar  By Geometry for
Spacing, d, as a Orthorhombic Xtals
Function of Lattice 1 h2 k 2 l 2
Parameters (abc) & 2
 2 2 2
d hkl a b c
Miller Indices (hkl)
d  For Cubic Xtals
a = b = c, so
1 h2 k 2 l 2 h2  k 2  l 2
2
 2 2 2 
d hkl a a a a2
a
 d hkl 
h2  k 2  l 2
XRD Implementation
 X-Ray Diffractometer
Schematic
• T  X-ray Transmitter
• S  Sample/Specimen
• C  Collector/Detector
 Typical SPECTRUM
• Spectrum  Intensity/Amplitude vs. Indep-Index
Pb

XRD Example  Nb
 Given Niobium, Nb
with
• Structure = BCC
• X-ray = 1.659 Å BCC Niobium
• (211) Plane
 Find InterPlanar
Diffraction Angle, 2
= 75.99° Spacing by Bragg’s Law
 FIND n  2d hkl sin  or in this case
• ratom n 11.659Å
d 211  
• d211 2 sin  2 sin 75.99 2
d 211  1.348Å
Nb XRD cont
 To Determine ratom
need The Cubic
Lattice Parameter, a
• Use the Plane- R
a
Spacing Equation
a  For the BCC Geometry
d hkl  So by Pythagorus
h2  k 2  l 2
4ratom 2  a 2  a 2  a 2
a Nb  d 211 2 2  12  12 3a
 ratom 
 
a Nb  1.348 Å 6  3.302 Å 4
so
3  3.302Å
rNb   1.4298Å
4 Bruce Mayer, PE
PolyCrystals → Grains
 Most engineering materials are POLYcrystals
Nb-Hf-W plate
with an electron
beam weld
1 mm
 Each "grain" is a single crystal.

• If crystals are randomly oriented, then overall
component properties are not directional.
 Crystal sizes typ. range from 1 nm to 20 mm
• (i.e., from a few to millions of atomic layers).
Single vs PolyCrystals
• Single Crystals
-Properties vary with
direction: anisotropic.
-Example: the modulus
of elasticity (E) in BCC iron:
• Polycrystals
-Properties may/may not 200 mm
vary with direction.
-If grains are randomly
oriented: isotropic.
(Epoly iron = 210 GPa)
-If grains are textured,
anisotropic.
36 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt 19
WhiteBoard Work
 Problem 3.47
• Given Three Plane-Views, Determine Xtal
Structure Also:  macro  18.91 g / cc

All Done for Today
xTal Planes
in
Simple Cubic
Unit Cell


Engineering 45: Crystallography

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Engineering 45

Engineering-45: Materials of Engineering Bruce Mayer, PE

Engineering-45: Materials of Engineering Bruce Mayer, PE

 Procedure to 3. reduce indices to smallest

Engineering-45: Materials of Engineering Bruce Mayer, PE

Engineering-45: Materials of Engineering Bruce Mayer, PE

Engineering-45: Materials of Engineering Bruce Mayer, PE

Engineering-45: Materials of Engineering Bruce Mayer, PE

Engineering-45: Materials of Engineering Bruce Mayer, PE

Engineering-45: Materials of Engineering Bruce Mayer, PE

110  110  101  101  011  010  {110}

 Family of {110} planes:

Engineering-45: Materials of Engineering Bruce Mayer, PE

• Planes A, B, & C are Crystallographically IDENTICAL

Engineering-45: Materials of Engineering Bruce Mayer, PE

Engineering-45: Materials of Engineering Bruce Mayer, PE

Engineering-45: Materials of Engineering Bruce Mayer, PE

Lattice Constants InterAxial 's

Engineering-45: Materials of Engineering Bruce Mayer, PE

 Constructive Scattering  Destructive Scattering

Engineering-45: Materials of Engineering Bruce Mayer, PE

Engineering-45: Materials of Engineering Bruce Mayer, PE

 Each "grain" is a single crystal.

Engineering-45: Materials of Engineering Bruce Mayer, PE

Engineering-45: Materials of Engineering Bruce Mayer, PE

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