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
Engineering-45: Materials of Engineering Bruce Mayer, PE
2 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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)

Engineering-45: Materials of Engineering Bruce Mayer, PE

3 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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)
Engineering-45: Materials of Engineering Bruce Mayer, PE
4 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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
Engineering-45: Materials of Engineering Bruce Mayer, PE
5 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 Example  Xtal Directions
 Write the Xtal  Step-1: Translate
Direction, [uvw] for Vector to The Origin
the vector Shown in Two SubSteps
Below

Engineering-45: Materials of Engineering Bruce Mayer, PE

6 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 Example  Xtal Directions
 After −x Translation,  Step-2: Project
Make −z Translation Correctly Positioned
Vector onto Axes

Engineering-45: Materials of Engineering Bruce Mayer, PE

7 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 Example  Xtal Directions
 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
Engineering-45: Materials of Engineering Bruce Mayer, PE
8 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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
Engineering-45: Materials of Engineering Bruce Mayer, PE
9 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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)
Engineering-45: Materials of Engineering Bruce Mayer, PE
10 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 Example  Miller Indices
 Find The Miller Indices for the Cubic-Xtal
Plane Shown Below

Engineering-45: Materials of Engineering Bruce Mayer, PE

11 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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)

Engineering-45: Materials of Engineering Bruce Mayer, PE

12 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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

Engineering-45: Materials of Engineering Bruce Mayer, PE

13 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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

Engineering-45: Materials of Engineering Bruce Mayer, PE

14 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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

Engineering-45: Materials of Engineering Bruce Mayer, PE

15 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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
Engineering-45: Materials of Engineering Bruce Mayer, PE
16 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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

Engineering-45: Materials of Engineering Bruce Mayer, PE

17 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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
18 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 More 4-Axis Directions

1120
1210

1100 1120
Engineering-45: Materials of Engineering
2110 Bruce Mayer, PE
19 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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

Engineering-45: Materials of Engineering Bruce Mayer, PE

20 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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

Engineering-45: Materials of Engineering Bruce Mayer, PE

21 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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
Engineering-45: Materials of Engineering Bruce Mayer, PE
22 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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
Engineering-45: Materials of Engineering Bruce Mayer, PE
23 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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
Engineering-45: Materials of Engineering Bruce Mayer, PE
24 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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
Engineering-45: Materials of Engineering Bruce Mayer, PE
25 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 LD & PD for Silicon
 Si

1
2
1
A  bh  a 2 a 2 cos 30
2
  
Engineering-45: Materials of Engineering Bruce Mayer, PE
26 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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

Engineering-45: Materials of Engineering Bruce Mayer, PE

27 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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

Engineering-45: Materials of Engineering Bruce Mayer, PE
28 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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

Engineering-45: Materials of Engineering Bruce Mayer, PE

29 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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 
Engineering-45: Materials of Engineering Bruce Mayer, PE
30 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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
Engineering-45: Materials of Engineering Bruce Mayer, PE
31 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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

Engineering-45: Materials of Engineering Bruce Mayer, PE

32 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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
Engineering-45: Materials of Engineering Bruce Mayer, PE
33 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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
Engineering-45: Materials of Engineering
4 Bruce Mayer, PE
34 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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).
Engineering-45: Materials of Engineering Bruce Mayer, PE
35 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 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.
Engineering-45: Materials of Engineering Bruce Mayer, PE
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

Engineering-45: Materials of Engineering Bruce Mayer, PE

37 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
 All Done for Today

xTal Planes
in
Simple Cubic
Unit Cell

Engineering-45: Materials of Engineering Bruce Mayer, PE

38 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt
Engineering-45: Materials of Engineering Bruce Mayer, PE
39 BMayer@ChabotCollege.edu • ENGR-45_Lec-04_Crystallography.ppt