Crystallographic planes and directions, Miller Indices Atomic

packing , Packing efficiency,

Dr. Manoj Chopkar

MME, NITRR

Acknowledgment : Content of This ppt are taken from some online courses and open portals. This is only meant for purely Academic Purpose

Manoj Chopkar NITRR MME 1

1. Symmetry: Translation, rotation, reflection
2. A lattice MUST have translation symmetry
3. A lattice MAY have one or more rotational and
reflection symmetry
4. 7 crystal systems: lattices classified on the basis
of their rotational and reflection symmetry
(ignoring ranslation)
5. 14 Bravais lattices: lattices classified on the
basis of their complete symmetry, i.e., rotation,
reflection as well as translation

Manoj Chopkar NITRR MME 2

1. Miller indices of directions
2. Miller indices of planes
3. Miller indices of a family of directions
4. Miller indices of a family of planes
5. d-spacing
6. X-ray diffraction (begin)

Manoj Chopkar NITRR MME 3

 Anisotropy of crystals

191.1
GPa

Young’s
modulus of
FCC Cu

130.3 GPa
66.7 GPa Manoj Chopkar NITRR MME 4
Anisotropy of crystals (contd.)

Different
crystallographi
c planes have
different
atomic density

And hence
different
properties

Si Wafer for
computers
Manoj Chopkar NITRR MME 5
Miller Indices of directions and
planes

William Hallowes Miller

(1801 – 1880)

Manoj Chopkar NITRR MME 6

 Miller Indices 1. Choose a lattice point on the
of direction as the origin
z
Directions
2. Choose a crystal
coordinate system with axes
parallel to the unit cell edges

y 3. Find the coordinates, in

terms of the respective lattice
parameters a, b and c, of
another lattice point on the
x 1a+1b+ [110 direction.
0c ]
4. Reduce the coordinates to smallest integers.

5. Put in square brackets […]

Manoj Chopkar NITRR MME 7
 Miller Indices of
Directions (contd.)
z OA=1/2 a + 1/2 b +
Q 1c
z 1/2, 1/2, 1
A
[1 1 2]

y
PQ = -1 a -1 b +
y 1c
O
-1, -1, 1
x P __
[11
x 1]

Manoj Chopkar NITRR MME 8

Miller Indices for planes
1. Select an origin not on the plane
z (0,0,1) 2. select a crystallographic
coordinate system

3. Find intercepts along axes 2 3 1

y
(0,3,0)
4. Take reciprocal 1/2 1/3 1

(2,0,0) 5. Convert to smallest integers in the same ratio: 3 2 6

x
6. Enclose in parenthesis : (326)

After Anandh Subramaniam

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Miller Indices for planes (contd.)
Plane ABCD OCBE
z z
E origin O O*

A B intercepts 1 ∞∞ 1 -1 ∞
y y
O
O*
D
x x C reciprocal 1 0 0 1 -1 0
s

Miller _
Indices (1 0 0) (1 1 0)

Manoj Chopkar NITRR MME 10

 Family of Symmetry Related Directions
[00 Identical atomic
1] density

Identical properties
_
[10
0]
100
_
[010] 
[01 [100]
z _ 1 0 0= [ 1 0 0 ] and
0] [00 all other directions
y 1] related to [ 1 0 0 ] by
symmetry
x Manoj Chopkar NITRR MME 11
 Family of Symmetry Related Planes

_
(11 (1 1 0)
0) _
(101) (101)
_
(01 (011)
1)

{11
0}
{ 1 1 0 } = Plane ( 1 1 0 ) and all other planes
related by symmetry to ( 1 1 0 )

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 Unknown direction → [uvw]
 Unknown plane → (hkl)
 Double digit indices should be separated by commas → (12,22,3)
 In cubic crystals [hkl]  (hkl)

cubic a
d hkl 
2 2 2
h k l

Courtsey: Anandh
Subramaniam
Manoj Chopkar NITRR MME 13
[uvw] components of a vector in the
direction reduced to smallest integers
(hkl) reciprocal of intercepts of a plane
reduced to smallest integers
<uvw> family of symmetry related
directions
{hkl} family of symmetry related planes

[uvw]cubic  (uvw)cubic

cubic a
d hkl 
2 2 2
h k l
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Hexagonal crystals → The Miller-Bravais Indices
 Directions and planes in hexagonal lattices and crystals are designated by the
4-index Miller-Bravais notation. Note: in 3D we need only 3 indices.
 The Miller-Bravais notation can be a little tricky to learn. (h k i l)
 In the four index notation the following points are to be noted. i = (h + k)
 The first three indices are a symmetrically related set on the basal plane.
 The third index is a redundant one (which can be derived from the first two as in the
formula: i = (h+k) and is introduced to make sure that members of a family of directions
or planes have a set of numbers which are identical.
 This is because in 2D two indices suffice to describe a lattice (or crystal).
 The fourth index represents the ‘c’ axis ( to the basal plane).
 Hence the first three indices in a hexagonal lattice can be permuted to get the different
members of a family; while, the fourth index is kept separate.

 There is only one hexagonal lattice (in 3D) and this has 6-fold symmetry.
 Hexagonal crystals on the other hand may or may not have pure 6-fold symmetry.
However, they do have some form of a ‘6’ symmetry (roto-inversion or screw: 6, 61, 62,
63).
 The hexagonal basis set is used to describe all hexagonal lattices and crystals.
Manoj Chopkar NITRR MME 25
 Related to ‘l’ index

Related to ‘k’ index

Miller-Bravais Indices for the Basal Plane

Related to ‘i’ index Related to ‘h’ index

Intercepts →    1
Plane → (0 0 0 1)

Manoj Chopkar NITRR MME Basal 26

Plane
 Intercepts → 1 1 - ½  (h k i l)
Plane → (1 12 0) i = (h + k)

a3

a2
Planes which have  intercept along c-
axis (i.e. vertical planes) are called Prism
planes
a1

The use of the 4 index notation is to bring out the equivalence between
crystallographically equivalent planes and direction s (as will become clear in coming slides)
Manoj Chopkar NITRR MME 27
Examples to show the utility of the 4 index notation Obviously (related by 3-fold symmetry), the ‘green’
and ‘blue’ planes belong to the same
family and first three indices have the
same set of numbers (as brought out by the
Miller-Bravais system)
a3

a2

a1

Planes which have  intercept along c-axis

(i.e. vertical planes) are called Prism planes
Intercepts → 1 –1   Intercepts →  1 –1 
Miller (3 index) → (1 1 _ 0 ) Miller (3 index) → (0 1 _ 0)
Miller-Bravais → (1 1 0 0 ) Miller-Bravais → (0 11 0)
Manoj Chopkar NITRR MME 28
Examples to show the utility of the 4 index notation

a3

Intercepts → 1 1 – ½ 
Plane → (1 12 0)

a2

a1
Intercepts → 1 –2 –2 
Plane → (2 11 0 )
Manoj Chopkar NITRR MME 29
 Inclined planes which have finite intercept
along c-axis are called Pyramidal planes

Intercepts → 1 1 - ½ 1
Plane → (1 12 1)

Intercepts → 1   1 1
Plane → (1 01 1)

Manoj Chopkar NITRR MME 30

Directions
 One has to be careful in determining directions in the Miller-Bravais system.
 Basis vectors a1, a2 & a3 are symmetrically related by a six fold axis.
 The 3rd index is redundant and is included to bring out the equality between equivalent
directions (like in the case of planes).
 In the drawing of the directions we use an additional guide hexagon 3 times the unit basis
vectors (ai).

Guide Hexagon
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Directions Drawing the [1120] direction
• Trace a path along the basis vectors as required by the direction. In the current example move
1unit along a1, 1unit along a2 and 2 units along a3.
• Directions are projected onto the basis vectors to determine the components and hence the Miller-
Bravais indices can be determined as in the table.
a1 a2 a3
Projections a/2 a/2 −a

Normalized wrt LP 1/2 1/2 −1

Factorization 1 1 −2

Indices [1 1 2 0]

Manoj Chopkar NITRR MME 32

We do similar exercises to draw other directions as well

Drawing the [101 0] direction

Some important directions

a1 a2 a3
Projections 3a/2 0 –3a/2
Normalized wrt
3/2 0 – 3/2
LP
Factorization 1 0 −1

Indices [1 0 –1 0]

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Weiss Zone Law
 If the Miller plane (hkl) contains (or is parallel to) the direction [uvw] then:

h.u  k .v  l.w 0
 This relation is valid for all crystal systems (referring to the standard unit cell).

The red directions lie on the blue planes

(1 1 )  (1 1)  (1 0) 0

(1 1 )  (1 1)  (0 0) 0

Solved 1
2  (1 2 )  (1 1)  (11)  0
Example Manoj Chopkar NITRR MME 34
Zone Axis
 The direction common to a set of planes is called the zone axis of those planes.
 E.g. [001] lies on (110), (110), (100), (210) etc.
 If (h1 k1 l1) & (h2 k2 l2) are two planes having a common direction [uvw] then according to
Weiss zone law:
u.h1 + v.k1 + w.l1 = 0 & u.h2 + v.k2 + w.l2 = 0
 This concept is very useful in Selected Area Diffraction Patterns (SADP) in a TEM.

Note: Planes of a zone lie on a great circle in the NITRR

Manoj Chopkar stereographic
MME projection 35
Funda Check Which direction is perpendicular to which plane?

 In the cubic system all directions are perpendicular to the corresponding planes ((hkl)  [hkl]). 2D
example of the same is given in the figure on the left (Fig.1).
 However, this is not universally true. To visualize this refer to Fig.2 and Fig.3 below.

(Fig.2)

Note that plane normal to (11) plane is

not the same as the [11] direction

(Fig.1) (Fig.3)

Manoj Chopkar NITRR MME 36

Q&A What are the Miller indices of the green plane in the figure below?

 Extend the plane to intersect the x,y,z axes.

 The intercepts are: 2,2,2
 Reciprocal: ½, ½, ½
 Smallest ratio: 1,1,1
 Enclose in brackets to get Miller indices: (111)

 Another method.
 Move origin (‘O’) to opposite vertex (of the cube).
 Chose new axes as: x, y, z.
 The new intercepts will be: 1,1,1

Manoj Chopkar NITRR MME 37

 Q&A What are the members of the family <110> & {111} for the point group 23?
 Note that 23 is a cubic point group (the 3 occurs in the second place) and it lacks a 4 fold and a centre of inversion.
 The point group has 3-fold operators along <111> directions and 2-fold along <100> directions.
 Action of 2-fold along [001]: [110][110] (Fig.1).
 Action of 3-fold along [111]: [110] & [110]  [011], [101] and their negatives (Fig.2).
 Action of 3-fold along [111]: [011] & [011]  [110], [101] and their negatives (Fig.3).
 Action of 3-fold along [111]: [101] & [101]  [011]and its negative (Fig.4).
 Hence, <110>  [110], [110], [011], [101], [011], [101], [110], [101], [110], [101], [011], [011]
(12 members)

3-
2- 3-
fold
fold fold

Fig.3
Fig.1  0  1 0  0    1

fo -
Fig.2

ld
 0 1 0  1  1  0 0 1  1   1 

3
  1 0 0  1    1  0 0 1  1   0 
 0  1 0  1    1      
       1 0 0  1  0 
       1 0 0  0  1   3 fold    
 0 0 1  0  0    3 fold    
  2 fold    

The {111} family forms the

0 1 0   1  0 
faces of the tetrahedron in the  0 0  1  0    1 Fig.4
     
 1 0 Manoj
0  3 fold  1  NITRR
  1  MME
figures  Chopkar 38
 Metallic Crystal Structures
• Tend to be densely packed.
• Reasons for dense packing:
- Typically, only one element is present, so all atomic
radii are the same.
- Metallic bonding is not directional.
- Nearest neighbor distances tend to be small in
order to lower bond energy.
- Electron cloud shields cores from each other
• Have the simplest crystal structures.
We will examine three such structures...

Manoj Chopkar NITRR MME 39

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 Simple Cubic Structure
• (SC)
Rare due to low packing density (only Po has this structure)
• Close-packed directions are cube edges.

• Coordination # = 6
(# nearest neighbors)

Click once on image to start animation

(Courtesy P.M. Anderson)

Manoj Chopkar NITRR MME 44

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
3
R=0.5a APF =
a3 volume
close-packed directions
unit cell
contains 8 x 1/8 =
1 atom/unit cell
Adapted from Fig. 3.24,
Callister & Rethwisch 8e. Manoj Chopkar NITRR MME 45
Manoj Chopkar NITRR MME 46
Body Centered Cubic Structure (BCC)
• Atoms touch each other along cube diagonals.
--Note: All atoms are identical; the center atom is shaded
differently only for ease of viewing.

ex: Cr, W, Fe (), Tantalum, Molybdenum

• Coordination # = 8

Adapted from Fig. 3.2,

Click once on image to start animation Callister & Rethwisch 8e.
(Courtesy P.M. Anderson)
2 atoms/unit cell: 1 center + 8 corners x 1/8
Manoj Chopkar NITRR MME 47
 Atomic Packing Factor: BCC
• APF for a body-centered cubic structure = 0.68
3a

2a

Close-packed directions:
Adapted from R length = 4R = 3 a
Fig. 3.2(a), Callister &
Rethwisch 8e.
a
atoms volume
4
unit cell 2 p ( 3a/4) 3
3 atom
APF =
3 volume
a
Manoj Chopkarunit cell
NITRR MME 48
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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.

ex: Al, Cu, Au, Pb, Ni, Pt, Ag

• Coordination # = 12

Adapted from Fig. 3.1, Callister & Rethwisch 8e.

Click once on image to start animation
(Courtesy P.M. Anderson) 4 atoms/unit cell: 6 face x 1/2 + 8 corners x 1/8

Manoj Chopkar NITRR MME 50

 Atomic Packing Factor: FCC
• APF for a face-centered cubic structure = 0.74
maximum achievable APF
Close-packed directions:
length = 4R = 2 a
2a
Unit cell contains:
6 x 1/2 + 8 x 1/8
= 4 atoms/unit cell
a
Adapted from
Fig. 3.1(a),
Callister & atoms volume
Rethwisch 8e. 4 3
unit cell 4 p ( 2a/4) atom
3
APF =
3 volume
a
unit cell
Manoj Chopkar NITRR MME 51
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 FCC Stacking Sequence
• ABCABC... Stacking Sequence
• 2D Projection
B B
C
A
A sites B B B
C C
B sites B B
C sites

A
• FCC Unit Cell B
C

Manoj Chopkar NITRR MME 53

Hexagonal Close-Packed Structure (HCP)

• ABAB... Stacking Sequence

• 3D Projection • 2D Projection

A sites Top layer

c
B sites Middle layer

A sites Bottom layer

a Adapted from Fig. 3.3(a),
Callister & Rethwisch 8e.

• Coordination # = 12 6 atoms/unit cell

• APF = 0.74 ex: Cd, Mg, Ti, Zn
• c/a = 1.633 Manoj Chopkar NITRR MME 54
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 Densities of Material
In Classes
general Metals/
Graphite/
Composites/
rmetals > rceramics > rpolymers Alloys
Ceramics/
Semicond
Polymers
fibers
30
Why? Platinum
B ased on data in Table B1, Callister
*GFRE, CFRE, & AFRE are Glass,
20 Gold, W
Metals have... Tantalum Carbon, & Aramid Fiber-Reinforced
Epoxy composites (values based on
• close-packing 60% volume fraction of aligned fibers
10 Silver, Mo in an epoxy matrix).
(metallic bonding) Cu,Ni
Steels
• often large atomic masses Tin, Zinc
Zirconia

r (g/cm3 )
5
Ceramics have... 4
Titanium
Al oxide
Diamond
• less dense packing 3 Si nitride
Aluminum Glass -soda Glass fibers
• often lighter elements Concrete
Silicon PTFE GFRE*
2
Polymers have... Magnesium Graphite
Silicone
Carbon fibers
CFRE*
Aramid fibers
PVC
• low packing density PET
PC
AFRE*
1
(often amorphous) HDPE, PS
PP, LDPE
• lighter elements (C,H,O)
0.5
Composites have... 0.4
Wood

• intermediate values 0.3

Data from Table B.1, Callister & Rethwisch, 8e.
Manoj Chopkar NITRR MME 59
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Theoretical Density, r
Mass of Atoms in Unit Cell
Density =  =
Total Volume of Unit Cell

nA
 =
VC NA

where n = number of atoms/unit cell

A = atomic weight
VC = Volume of unit cell = a3 for cubic
NA = Avogadro’s number
= 6.022 x 1023 atoms/mol

Manoj Chopkar NITRR MME 61

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 Theoretical Density, r
• Ex: Cr (BCC)
A = 52.00 g/mol
R = 0.125 nm
n = 2 atoms/unit cell
R
Adapted from
a a = 4R/ 3 = 0.2887 nm
Fig. 3.2(a), Callister &
Rethwisch 8e.
atoms
g
unit cell 2 52.00 theoretical = 7.18 g/cm3
mol
= ractual = 7.19 g/cm3
a3 6.022 x 1023
volume atoms
unit cell mol
Manoj Chopkar NITRR MME 63
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 Linear Density 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
Adapted from
Fig. 3.1(a),
length 2a
Callister &
Rethwisch 8e.

Manoj Chopkar NITRR MME 65

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 Planar Density of (100)
Iron
Solution: At T < 912ºC iron has the BCC structure.
2D repeat unit

(100) 4 3
a= R
3

Adapted from Fig. 3.2(c), Callister & Rethwisch 8e. Radius of iron R = 0.1241 nm
atoms
2D repeat unit 1
1 atoms atoms
Planar Density = = 2 = 12.1 = 1.2 x 10 19

area a2 4 3 nm 2
m2
R
2D repeat unit 3
Manoj Chopkar NITRR MME 67
 Planar Density of (111) Iron
Solution (cont): (111) plane 1 atom in plane/ unit surface cell

2a atoms in plane
atoms above plane

ni t
atoms below plane

tu
ea
rep
3
h= a
2D 2
2
æ4 3 ö 16 3 2
area = 2 ah = 3 a = 3 çç
2
R  = R
atoms è 3 ø 3
2D repeat unit 1
atoms = atoms
Planar Density = = 7.0 0.70 x 1019
area 16 3 2
2
nm m2
R
2D repeat unit 3
Manoj Chopkar NITRR MME 68
 https://www.wiley.com/college/callister/0470419970/vsme_gold/index.htm
Virtual Materials Science & Engineering
(VMSE)
• VMSE is a tool to visualize materials science topics such as
crystallography and polymer structures in three dimensions

• Available in Student Companion Site at www.wiley.com/college/callister

Manoj Chopkar NITRR MME 69
and in Wiley PLUS
VMSE: Metallic Crystal Structures & Crystallography
Module
• VMSE allows you to view crystal structures, directions, planes,
etc. and manipulate them in three dimensions

Manoj Chopkar NITRR MME 70

 Unit Cells for Metals
• VMSE allows you to view the unit cells and manipulate
them in three dimensions

• Below are examples of actual VMSE screen shots

FCC Structure HCP Structure

Manoj Chopkar NITRR MME 71
 https://wileyassets.s3.amazonaws.com/VMSE/index.html#1/#0

VMSE: Crystallographic Planes

Exercises

Additional practice on indexing crystallographic planes

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 VMSE Planar Atomic Arrangements
• VMSE allows you to view planar arrangements and rotate
them in 3 dimensions

BCC (110) Plane

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Crystals as Building Blocks
• Some engineering applications require single crystals:
-- diamond single -- turbine blades
crystals for abrasives Fig. 8.33(c), Callister &
Rethwisch 8e. (Fig. 8.33(c)
(Courtesy Martin Deakins,
courtesy of Pratt and
GE Superabrasives,
Whitney).
Worthington, OH. Used with
permission.)

• Properties of crystalline materials

often related to crystal structure.
-- Ex: Quartz fractures more easily

along some crystal planes than

others. (Courtesy P.M. Anderson)

Manoj Chopkar NITRR MME 78

Polycrystals Anisotropic
• Most engineering materials are polycrystals.

Adapted from Fig. K,

color inset pages of
Callister 5e.
(Fig. K is courtesy of
Paul E. Danielson,
Teledyne Wah Chang
Albany)
1 mm

• Nb-Hf-W plate with an electron beam weld. Isotropic

• Each "grain" is a single crystal.
• If grains are randomly oriented,
overall component properties are not directional.
• Grain sizes typically range from 1 nm to 2 cm
(i.e., from a few to millions of atomic layers).
Manoj Chopkar NITRR MME 79
Single vs Polycrystals
• Single Crystals E (diagonal) = 273 GPa
Data from Table 3.3,
-Properties vary with Callister & Rethwisch
8e. (Source of data is
direction: anisotropic. R.W. Hertzberg,
Deformation and
-Example: the modulus Fracture Mechanics of
Engineering Materials,
of elasticity (E) in BCC iron: 3rd ed., John Wiley and
Sons, 1989.)

E (edge) = 125 GPa

• Polycrystals
-Properties may/may not 200 mm Adapted from Fig.
4.14(b), Callister &
vary with direction. Rethwisch 8e.
(Fig. 4.14(b) is courtesy
-If grains are randomly of L.C. Smith and C.
Brady, the National
oriented: isotropic. Bureau of Standards,
Washington, DC [now
(Epoly iron = 210 GPa) the National Institute of
-If grains are textured, Standards and
Technology,
anisotropic. Gaithersburg, MD].)

Manoj Chopkar NITRR MME 80

Polymorphism
• Two or more distinct crystal structures for the same
material (allotropy/polymorphism)
iron system
titanium
, -Ti liquid
1538ºC
carbon BCC -Fe
diamond, graphite 1394ºC
FCC -Fe
912ºC
BCC -Fe

Manoj Chopkar NITRR MME 81