Crystallographic Points,

Directions, and Planes

Eng. Maryam Hmoudah

Fall 2018/2019
Crystal Navigation
• As Discussed Earlier
A Unit Cell is
completely
Described by Six
Parameters
– Lattice Dimensions: • Navigation within a
a, b ,c Crystal is
– Lattice (InterAxial) Performed in
Angles: Fractional Units of
,  , the Lattice
Dimensions a, b, c
2
Source of the slides: Courtesy of Materials of Engineering, Carlos Casillas, Chabot College
 Point COORDINATES
• Cartesian CoOrds
(x,y,z) within a Xtal
are written in
Standard Paren &
Comma notation,
but in terms of  Sketch the Location
Lattice Fractions. of the Point with
• Example Xtal CoOrds of:
(1/2, 2/5, 3/4)
– Given TriClinic unit
Cell at Right

3
 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 the Axes
 Located Point
(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 Determine 3. reduce indices to smallest
Directions INTEGER values
1. vector through origin, or 4. enclose indices in
translated if parallelism brackets w/o commas
is maintained z z

2. length of vector-
PROJECTION on each [122]
axes is determined in [111]
terms of unit cell y
y
dimensions (a, b, c); [010] _
negative index in [001]
opposite direction [110] x
x
 Example  Xtal Directions
 Step-1: Translate
• Write the Xtal Direction, Vector to The Origin
[uvw] for the vector in Two SubSteps
Shown Below
 Example  Xtal Directions
 Step-2: Project
• After −x Translation, Correctly Positioned
Make −z Translation Vector onto Axes
 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

 3 6  4  364
Standard Notation:
 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    5 3 1 4 2 12 
       
   15 4 24 
  4 5 3 1 2   4 3 1   4 3 3 4 1 12 
 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 Step
Tabular FormOperation 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, or base, Plane-C
Plane
 The Miller Indices
now take the Plane-B
form of (hkil)
• Plane-A →
1010
0110
• Plane-B →
• 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
2110
 More 4-Axis Directions

1120 
1210

1100  1120
2110
 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

 Example [100]
 The 4axis Version
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  1 0  0
t  u  v  Thus with n = 1
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 Flat 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 10 9 at / m
a 543 .1 pm
 For {111} Silicon
• PD on (111) Plane
– Use the (111) Unit Cell Plane

3  0.1667 atom  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  d hkl sin   d hkl sin   n
WaveLengths  Thus the Bragg Law
• Quantitatively

SQ  ST  d hkl 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
 z
X-Ray Diffraction
z
Pattern
z
c c c

y (110) y y
a b a b a b
Intensity (relative)

x x x
(211)

(200)

Diffraction angle 2θ
Diffraction pattern for polycrystalline α-iron (BCC)

33
 XRD Example  Nb
• Given Niobium, Nb with
– Structure = BCC
– X-ray = 1.659 Å
BCC Niobium
– (211) Plane Diffraction
Angle,  Find InterPlanar
2∙θ = 75.99° Spacing by Bragg’s Law
– n = 1 (primary diff) n  2d hkl sin  or in this case
• FIND n 11.659 Å
– ratom d 211  
2 sin  2 sin 75 .99  2
– d211
d 211  1.348 Å
 Nb XRD cont
• To Determine ratom need
The Cubic Lattice
Parameter, a R
a
– Use the Plane-Spacing
Equation  For the BCC Geometry
a
d hkl  So by Pythagorus
h k l
2 2 2
4ratom 2  a 2  a 2  a 2
a Nb  d 211 2 2  12  12 3a
 ratom 
a Nb  1.348 Å 
so
6  3.302 Å 4
3  3.302 Å
rNb   1.4298 Å
4
 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 typically 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/mayNot 200 mm

vary with direction.
-If grains are randomly
oriented: isotropic.
(Epoly iron = 210 GPa)
-If grains are textured,
anisotropic.

19
 WhiteBoard Work
• Planar-Projection (Similar to P3.48)
– Given Three Plane-Views,
Also: Determine
 18. Xtal
91 g / cc
macro
Structure

Find Aw
 All Done for Today

xTal Planes
in
Simple Cubic
Unit Cell
Planar Projection

101 101
Planar Projection