Atom Positions in Cubic Unit Cells

Cartesian coordinate system is use to locate atoms.

In a cubic unit cell
y axis is the direction to the right.
x axis is the direction coming out of the paper.
z axis is the direction towards top.
Negative directions are to the opposite of positive
directions.

Atom positions are

located using unit
distances along the
axes.
Figure 3.10 b 1

Directions in Cubic Unit Cells

In cubic crystals, Direction Indices are vector

components of directions resolved along each axes,
resolved to smallest integers.
Direction indices are position coordinates of unit
cell where the direction vector emerges from cell
surface, converted to integers.

[100]

Figure 3.11

Procedure to Find Direction Indices

Produce the direction vector till it
emerges from surface of cubic cell

z
(1,1/2,1)

Determine the coordinates of point

of emergence and origin
Subtract coordinates of point of
Emergence by that of origin
Are all are
integers?
YES
Are any of the direction
vectors negative?

NO

YES
Represent the indices in a square
bracket without comas with a
over negative index (Eg: [121])

(1,1/2,1) - (0,0,0)
= (1,1/2,1)
y

(0,0,0)

2 x (1,1/2,1)
= (2,1,2)

The direction indices are [212]

Convert them to
smallest possible
integer by multiplying
by an integer.

NO
Represent the indices in a square
bracket without comas (Eg: [212] )
3

Direction Indices - Example

Determine direction indices of the given vector.

Origin coordinates are (3/4 , 0 , 1/4).
Emergence coordinates are (1/4, 1/2, 1/2).
Subtracting origin coordinates
from emergence coordinates,
(1/4, 1/2, 1/2) - (3/4 , 0 , 1/4)
= (-1/2, 1/2, 1/4)
Multiply by 4 to convert all
fractions to integers
4 x (-1/2, 1/2, 1/4) = (-2, 2, 1)
Therefore, the direction indices are [ 2 2 1 ]
4

Miller Indices

Miller Indices are are used to refer to specific lattice

planes of atoms.
They are reciprocals of the fractional intercepts
(with fractions cleared) that the plane makes with the
crystallographic x,y and z axes of three nonparallel
edges of the cubic unit cell.
z
Miller Indices =(111)

y
x

Miller Indices - Procedure

Choose a plane that does not pass
through origin
Determine the x,y and z intercepts
of the plane
Find the reciprocals of the intercepts
Fractions?
Place a bar over the
Negative indices

Clear fractions by
multiplying by an integer
to determine smallest set
of whole numbers

Enclose in parenthesis (hkl)where h,k,l

are miller indices of cubic crystal plane
for x,y and z axes. Eg: (111)

Miller Indices - Examples

(100)

x
x

Figure 3.14

Intercepts of the plane at x,y

& z axes are 1, and
Taking reciprocals we get
(1,0,0).
Miller indices are (100).
*******************
Intercepts are 1/3, 2/3 & 1.
taking reciprocals we get (3,
3/2, 1).
Multiplying by 2 to clear
fractions, we get (6,3,2).
Miller indices are (632).

Miller Indices - Examples

Plot the plane (101)

Taking reciprocals of the indices
we get (1 1).
The intercepts of the plane are
x=1, y= (parallel to y) and z=1.
******************************
Plot the plane (2 2 1)
Taking reciprocals of the indices
we get (1/2 1/2 1).
The intercepts of the plane are
x=1/2, y= 1/2 and z=1.

Figure EP3.7 a

Figure EP3.7 c
8

Miller Indices - Example

Plot the plane (110)

The reciprocals are (1,-1, )
The intercepts are x=1, y=-1 and z= (parallel to z axis)

To show this plane a

single unit cell, the
origin is moved along
the positive direction
of y axis by 1 unit.

z
(110)

x
9

Miller Indices Important Relationship

Direction indices of a direction perpendicular to a

crystal plane are same as miller indices of the plane.
z
Example:-

[110]

(110)

y
Figure EP3.7b

Interplanar spacing between parallel closest planes

with same miller indices is given by
( a= latice constant)
a

d hkl
2
2
2
h k l

10

Volume Density

Volume density of metal =

Mass/Unit cell
Volume/Unit cell

Example:- Copper (FCC) has atomic mass of 63.54

g/mol and atomic radius of 0.1278 nm. (a=lattice
constant)

a=

4R

4 0.1278nm

= 0.361 nm

Volume of unit cell = V= a3 = (0.361nm)3 = 4.7 x 10-29 m3

FCC unit cell has 4 atoms.
(4atoms )(63.54 g / mol ) 10 6 Mg

Mass of unit cell = m =

23
6.022 10 atoms / mol
g

m
V

4.22 10 28 Mg
4.7 10 29 m 3

8.98

Mg
m3

8.98

= 4.22 x 10-28 Mg

g
cm 3

11

Planar Atomic Density

Planar atomic
density =

Equivalent number of atoms whose

centers are intersected by selected area
=
p
Selected area

Example:- In Iron (BCC, a=0.287), The (100) plane

intersects center of 5 atoms (Four and 1 full atom).
Equivalent number of atoms = (4 x ) + 1 = 2 atoms
Area of 110 plane = 2a a 2a 2

17.2atoms
nm 2

2 0.287

1.72 1013
mm 2

Figure 3.22 a&b

12

Linear Atomic Density

Linear atomic density =

Number of atomic diameters

intersected by selected length
of line in direction of interest
Selected length of line

Example:- For a FCC copper crystal (a=0.361), the

[110] direction intersects 2 half diameters and 1 full
diameter.
Therefore, it intersects + + 1 = 2 atomic
diameters.
Length of line = 2 0.361nm

2atoms
2 0.361nm

Figure 3.23

3.92atoms
nm

3.92 10 6 atoms
mm
13

Interplanar Spacing
Interplanar spacing
in cubic crystal structures
between two closest parallel
planes with the same
Miller indices
is designated dhkl,
where h, k, and l are
the Miller indices
of the planes.
This spacing represents
the distance from a
selected origin containing one
plane and another parallel plane
with the same indices
that is closest to it.
14

 Where :
dhkl

a
h, k, l

d hkl

a
h k l
2

= interplanar spacing between

parallel closest planes with
Miller indices h, k, l.
= Lattice constant
= Miller indices of cubic planes
being considered.
15

X-Ray Diffraction (XRD)

X-Ray Diffraction (XRD) is a method used
to determine the crystal structures, atomic
radii and interplanar distance (distance
from one plane to the next adjacent
plane). X-ray is directed toward a flat
sample at an angle and a certain
wavelength, . Planes of atoms/ions within
the crystal will reflect back the x-ray.
16

X-Ray Diffraction and Braggs

Law
X- rays are a form of electromagnetic radiation
that have high energies and short wavelengthswavelengths on the order of the atomic spacings
for solids.
When a beam of x-rays impinges on a solid
material, portion of this beam will be scattered in
all directions by the electrons associated with
each atom or ion that lies within the beams
path. (i.e the interaction of photon of the
radiation with the orbital electrons in the atom)
17

Crystal planes of target metal

act as mirrors
reflecting X-ray beam.
If rays leaving a set of planes
are out of phase (as in case
of arbitrary angle of incidence)
no reinforced beam is
produced.
If rays leaving are in phase,
reinforced beams are
produced.

18

Derivation of Braggs Law

19

For rays reflected from different planes

to be in phase,the extra distance traveled
by a ray should be a integral multiple of wave
length .
n = MP + PN

(n = 1,2)

n is order of diffraction
If dhkl is interplanar distance,
Then MP = PN = dhkl.Sin
Therefore,
Figure 3.28

= 2 dhkl.Sin

20

d
Since
Substituting for d,

Therefore

hkl

a
h2 k 2 l 2

2dSin

2aSin
h2 k 2 l 2

Square power

2 h 2 k 2 l 2
Sin
4a 2
2

Note that the wavelength and lattice constant a are the same
for both incoming and outgoing radiation.
21

Scanning Electron Microscope

(SEM)
An important tool in
materials science.
Electron source
generates electrons.
Electrons hit the
surface and secondary
electrons are produced.
The secondary
electrons are collected
to produce the signal.
The signal is used to
produce the image.
22

How does SEM works?

The SEM is an instrument that produces a large magnified
image by using electrons instead of light to form an
image.
A beam of electrons is produced at the top of the
microscope by an electron gun.
The electron beam follows a vertical path through the
microscope, which is held within a vacuum.
The beam travels through electromagnetic fields and
lenses, which focus the beam down toward the sample.
Once the beam hits the sample, electrons and X-rays are
ejected from the sample.
Detectors collect these X-rays, backscattered electrons, and
secondary electrons and convert them into a signal that is
sent to a screen similar to a television screen. This
produces the final image
23

A typical SEM instrument, showing the electron column,

sample chamber, EDS detector, electronics console, and
visual display monitors.

24

25

SEM image of gypsum and/or anhydrite crystals

26

Anthophyllite asbestos, Georgia

SEM of intergranular corrosion fracture near a

circumferential weld in a thick wall tube made of
304SS
27

SEM in material analysis

Used to examine fractured surfaces of
metals.
Samples to be analyzed is normally
coated with gold or other heavy metals to
achieve better resolution.
Limitation: Sample must fit chamber size.

28

Transmission Electron Microscopy (TEM)

Electron produced by
heated
tungsten
filament.
Accelerated by high
voltage (75 - 120 KV)
Electron beam passes
through
very
thin
specimen.
Difference in atomic
arrangement
change
directions of electrons.
Beam is enlarged and
focused on fluorescent
screen.
29

TEM
TEM is used to study defects in materials
in nanometer range.
Sample preparation is more complex than
using SEM.
Sample must be very small (thickness
several hundred nanometers), thin, flat
surface.
Requires highly specialized equipment to
thin a sample.
30

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