Linear and Planar Atomic Densities

Linear Density:
Directional equivalency is related to the atomic linear density in the sense that
equivalent directions have identical linear densities.
The direction vector is positioned so as to pass through atom centers.
The fraction of line length intersected by these atoms is equal to the linear
density.

Planar Density:
Crystallographic planes that are equivalent have the same atomic planar
density. The plane of interest is positioned so as to pass through atom
centers.
Planar density is the fraction of total crystallographic plane area that is
occupied by atoms.
FCC: Linear Density
Number of atoms
 Linear Density of Atoms  LD = Unit length of direction vector

=
2
3
Planer density

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http://www.doitpoms.ac.uk/tlplib/miller_indices/lattice_d
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raw.php
 Materials
Characterization-
XRD(X-ray Diffraction)
 Measure the average
spacings between layers
or rows of atoms
 Determine the orientation
of a single crystal or grain
 Find the crystal structure
of an unknown material
 Measure the size, shape
and internal stress of
small crystalline region

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Diffraction
 A diffracted beam may be defined as a beam composed
of many scattered rays mutually reinforcing each other.
Diffraction from different planes of atoms produces a
diffraction pattern, which contains information about
the atomic arrangement within the crystal

Scattering
Interaction with a single particle

Diffraction
Interaction with a crystal

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A single crystal specimen in a Bragg-Brentano
diffractometer would produce only one family of peaks in
the diffraction pattern.

2q

At 20.6 °2q, Bragg’s law The (110) planes would diffract at The (200) planes are parallel to the
fulfilled for the (100) 29.3 °2q; however, they are not (100) planes. Therefore, they also
planes, producing a properly aligned to produce a diffract for this crystal. Since d200 is ½
diffraction peak. diffraction peak (the perpendicular d100, they appear at 42 °2q.
to those planes does not bisect
the incident and diffracted
9 beams). Only background is
observed.
 A polycrystalline sample should contain thousands of
crystallites. Therefore, all possible diffraction peaks
should be observed.

2q 2q 2q

• For every set of planes, there will be a small percentage of crystallites that are properly
oriented to diffract (the plane perpendicular bisects the incident and diffracted beams).
• Basic assumptions of powder diffraction are that for every set of planes there is an equal
number of crystallites that will diffract and that there is a statistically relevant number of
crystallites,
10 not just one or two.
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Example
 Determine the expected diffraction angle for the first-
order reflection from the (310) set of planes for BCC
chromium (Cr) when monochromatic radiation of
wavelength 0.0711 nm is used. R =0.1249 nm

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Problem

 The metal rhodium (Rh) has an FCC crystal structure.

If the angle of diffraction for the (311) set of planes
occurs at 36.12 (first-order reflection) when
monochromatic x-radiation having a wavelength of
0.0711 nm is used, compute the following:
 (a) The interplanar spacing for this set of planes
 (b) The atomic radius for a Rh atom?

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 Imperfections in solids

Dr. Aneela Wakeel

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Real crystals
Crystals we
ASSUMED PERFECT ORDER

In real materials we
find:
Crystalline Defects or
lattice irregularity

Most real materials have one or more “errors in perfection”

with dimensions on the order of an atomic diameter to many
lattice sites
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Dimensional Ranges
of Different Classes of Defects

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Problem
 Compute the radius r of an impurity atom that
just fits into a BCC octahedral site in terms of
the atomic radius R of the host atom (without
introducing lattice strains).

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 POINT DEFECTS
• The simplest of the point defect is a vacancy, or vacant lattice site.
• All crystalline solids contain vacancies.
• Principles of thermodynamics is used explain the necessity of the
existence of vacancies in crystalline solids.
• The presence of vacancies increases the entropy (randomness) of the
crystal.
• The equilibrium number of vacancies for a given quantity of material
depends on and increases with temperature as follows:

Total no. of atomic sites Energy required to form vacancy

Equilibrium no. of vacancies
T = absolute temperature in Kelvin
Nv= N exp(-Qv/kT) k = gas or Boltzmann’s constant
Measuring Activation Energy

• We can get Qv from Nv æ -Q ö

=expç
ç v ÷÷
an experiment. N è kT ø note:
N 
• Measure this... • Replot it... N  A El
AEl

Nv Nv slope
ln
N N
-Qv /k
exponential
dependence!

T
1/T
defect concentration
Example Problem 4.1
Calculate the equilibrium number of vacancies per cubic meter for copper at
1000°C. The energy for vacancy formation is 0.9 eV/atom; the atomic weight and
density (at 1000 ° C) for copper are 63.5 g/mol and 8.4 g/cm 3, respectively.

Solution.
Use equation 4.1. Find the value of N, number of atomic sites per cubic meter for
copper, from its atomic weight Acu, its density, and Avogadro’s number NA.

N A  (6.023 x10 23 atoms / mol )(8.4 g / cm 3 )(106 cm 3 / m 3 )

N 
ACu 63.5 g / mol
8.0x10 28 atoms / m 3
Thus, the number of vacancies at 1000 C (1273K ) ie equal to
Continuing:

 Qv 
N v  N exp  
 kT 
28 3  ( 0 . 9 eV 
(8.0x10 atoms / m ) exp 
 (8.62 x10  5 eV / K )(1273K ) 
 
2.2x10 25 vacancies/m 3

And Note: for MOST MATERIALS just below

Tm  Nv/N = 10-4
Here: 0.0022/8 = .000275 = 2.75*10-4
Problems

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Example

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Example

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Specification of composition
 Specification of composition
m1
 weight percent C1  x 100
m1  m2
m1 = mass of component 1

' n m1
– atom percent C 
1 x 100
n m1  n m 2

nm1 = number of moles of component 1

 1bm(pound)=453.
6g

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Conversion
from wt% to
at%

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Converting Between: (Wt% and At%)

' C1  A2
C 
1 100
C1  A2  C2  A1 Converts from
wt% to At% (Ai
' C2  A1
C 
2 100 is atomic
weight)
C1  A2  C2  A1
'
C  A1
C1  ' 1
'
100
C1  A1  C2  A2 Converts from
at% to wt% (Ai
C2'  A2 is atomic
C2  ' '
100 weight)
C1  A1  C2  A2
Example

41
Determining Mass of a Species per
Volume

 i is density of pure
  element in g/cc
 C 
C1"  1
 103  Computed this way,
 C1  C2  gives
  
 1 2  “concentration” of
  speciesi in kg/m3 of
 C  the bulk mixture
C2"  2
 103
 C1  C2  (alloy)
  
 1 2  Density Calculation
Number of atoms per cubic centimeter
of one element in a solid solution
 For a solid solution consisting of two elements
(designated 1 and 2), sometimes it is desirable to
determine the number of atoms per cubic
centimeter of one element in a solid solution, N1 ,
given the concentration of that element specified
in weight percent, C1 . This computation is
possible using the following expression:

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Problem

46
Question

47
Frenkel and Schottky defects

48
Schottky imperfections

49
Frenkel defect

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Linear Defects (Dislocations)
 Are one-dimensional defects around which
atoms are misaligned
 Edge dislocation:
 extra half-plane of atoms inserted in a crystal
structure
 b (the berger’s vector) is 
(perpendicular) to dislocation line
 Screw dislocation:
 spiral planar ramp resulting from shear
deformation
 b is  (parallel) to dislocation line
Burger’s vector, b: is a measure of lattice
distortion and is measured as a distance along the
close packed directions in the lattice
Edge Dislocation

Fig. 4.3, Callister 7e.

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 Edge, Screw, and Mixed Dislocations
Mixed

Edge

Adapted from Fig. 4.5, Callister 7e.

Screw
Dislocations
Dislocations are visible in (T) electron
micrographs

Adapted from Fig. 4.6, Callister 7e.

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Twins in microstructure of steel

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