Académique Documents
Professionnel Documents
Culture Documents
Prof. H. K. Khaira
Professor
Deptt. of MSME
M.A.N.I.T., Bhopal
Topics Covered
Crystal Structure
Miller Indices
Slip Systems
Types of Solids
Solids can be divided into two groups
based on the arrangement of the atoms.
These are
Crystalline
Amorphous
Types of Solids
In a Crystalline solid, atoms are arranged
in an orderly manner. The atoms are
having long range order.
Example : Iron, Copper and other metals,
NaCl etc.
In an Amorphous solid, atoms are not
present in an orderly manner. They are
haphazardly arranged.
Example : Glass
Non dense, random packing
Dense, regular packing
Dense, regular-packed structures tend to have lower energy.
ENERGY AND PACKING
5
6
Some Definitions
Crystalline material is a material comprised of one or many crystals. In each
crystal, atoms or ions show a long-range periodic arrangement.
Single crystal is a crystalline material that is made of only one crystal (there
are no grain boundaries).
Grains are the crystals in a polycrystalline material.
Polycrystalline material is a material comprised of many crystals (as
opposed to a single-crystal material that has only one crystal).
Grain boundaries are regions between grains of a polycrystalline material.
atoms pack in periodic, 3D arrays
typical of:
Crystalline materials...
-metals
-many ceramics
-some polymers
atoms have no periodic packing
occurs for:
Noncrystalline materials...
-complex structures
-rapid cooling
crystalline SiO2
noncrystalline SiO2
"Amorphous" = Noncrystalline
Adapted from Fig. 3.18(b),
Callister 6e.
Adapted from Fig. 3.18(a),
Callister 6e.
From Callister 6e resource CD.
Atomic PACKING
7
Space Lattice
A CRYSTAL STRUCTURE is a periodic arrangement of atoms in the crystal
that can be described by a LATTICE
LATTICE
A Space LATTICE is an infinite, periodic array of mathematical points,
in which each point has identical surroundings to all others.
8
Important Note:
Lattice points are a purely mathematical concept,
whereas atoms are physical objects.
So, don't mix up atoms with lattice points.
Lattice Points do not necessarily lie at the center of atoms.
In Figure (a) is the 3-D periodic arrangement of atoms, and
Figure (b) is the corresponding space lattice.
In this case, atoms lie at the same point as the space lattice.
Space Lattice
9
Crystalline Solids: Unit Cells
Fig. 3.1 Atomic configuration in
Face-Centered-Cubic
Arrangement
R
R R
R
a
Unit Cell: It is the basic structural unit of a crystal
structure. Its geometry and atomic positions
define the crystal structure.
A unit cell is the smallest part of the unit cell,
which when repeated in all three directions,
reproduces the lattice.
10
Unit Cells and Unit Cell Vectors
a
Lattice parameters
axial lengths: a, b, c
interaxial angles: o, |,
unit vectors:
a
\
|
=
3
3
4
4 R V
atoms
t
3 3 3
_
2 16 ) 2 2 ( R R a V
cell unit
= = =
Basic Geometry for FCC
2a = 4R
Geometry:
4 atoms/unit cell
Coordination number = 12
R a 2 2 =
Geometry along close-packed direction give relation between a and R.
53
Atomic Packing Factor for FCC
Face-Centered-Cubic
Arrangement
APF = vol. of atomic spheres in unit cell
total unit cell vol.
How many spheres (i.e. atoms)?
What is volume/atom?
What is cube volume/cell?
How is R related to a?
4/cell
4R
3
/3
a
3
= 0.74
Independent of R!
2a = 4R
Unit cell c ontains:
6 x 1/2 + 8 x 1/8
= 4 atoms/unit cell
54
Atomic Packing Factor for BCC
Geometry:
2 atoms/unit cell
a
a 2
4R a 3
Again, geometry along close-packed direction give relation between a and R.
APF =
V
atoms
V
cell
=
2
4
3
t
a 3
4
(
(
(
3
|
\
|
.
|
|
|
a
3
=
3t
8
= 0.68
4R a 3
55
Important Properties of unit cell
SC BCC FCC HCP
Relation between atomic radius
(r) and lattice parameter (a)
a = 2r
Effective Number of atoms per
unit cell
1 2 4 6
Coordination Number (No. of
nearest equidistant neighbours)
6 8 12 12
Packing Factor 0.52 0.68 0.74 0.74
r a 4 3 =
r a 4 2 =
r a 2 =
Miller Indices
Miller Indices are used to represent the directions and
the planes in a crystal
Miller Indices is a group of smallest integers which represent a
direction or a plane
z
y
z
c
[ 1 1 1 ] [01 2 ]
x
[111]
[021]
y
[100]
a
[110]
b
x
Miller Indices of a Direction
Select any point on the direction line other
than the origin
Find out the coordinates of the point in terms
of the unit vectors along different axes
Specify negative coordinate with a bar on top
Divide them by the unit vector along the
respective axis
Convert the result into the smallest integers
by suitable multiplication or division and
express as <uvw>
Miller Indices of directions
z
y
z
c
[ 1 1 1 ] [01 2 ]
x
[111]
[021]
y
[100]
a
[110]
b
x
Miller Indices of planes
- Find the intercepts of the plane with the three axes:
(pa, qb, rc)
- Take the reciprocals of the numbers (p, q, r)
- Reduce to three smallest integers (h, k, l) by suitable
multiplication or division.
- Miller indices of the plane: (hkl)
- Negative indices are indicated by a bar on top
- Same indices for parallel planes
- A family of crystallographically equivalent planes (not
necessarily parallel) is denoted by {hkl}
Index System for Crystal Planes
(Miller Indices)
Example: determine Miller indices
of a plane
z
Intercepts: (a/2, 2b/3, )
p= , q= 2/3, r=
c
Reciprocals: h = 2, k = 3/2, l = 0
y
Miller indices: (430)
a
b
x
Crystal Planes
Important planes in cubic crystals
{100} family: (100) (010) (001)
{110} family: (110) (101) (011)
( 1 1 0)
( 10 1 )
(01 1 )
{111} family: (111)
( 1 1 1 ) ( 1 11 ) ( 11 1 )
{100} planes {110} planes
Hexagonal indices
A special case for hexagonal crystals
Miller-Bravais indices: (hkil)
h= Reciprocal of the intercept with a1-axis
k= Reciprocal of the intercept with a2-axis
i = -(h + k)
l= Reciprocal of the intercept with c-axis
c c
( 1 1 00)
( 11 2 0)
a2 a2
(0001 )
a1 a1
FCC
Packing Densities in Crystals: Lines and Planes
Linear and Planar Packing Density
which are independent of atomic radius!
Also, Theoretical Density
Concepts
66
Linear Density in FCC
LD =
Number of atoms centered on a direction vector
Length of the direction vector
Example: Calculate the linear density of an FCC crystal along [1 1 0].
ANSWER
a. 2 atoms along [1 1 0]
in the cube.
b. Length = 4R
ASK
a. How many spheres along blue line?
b. What is length of blue line?
LD
110
=
2atoms
4R
=
1
2R
XZ = 1i + 1j + 0k = [110]
Self-assessment: Show that LD
100
= 2/4R.
67
Planar Density in FCC
R a 2 2 =
R 4
PD =
Number of atoms centered on a given plane
Area of the plane
Example: Calculate the PD on (1 1 0) plane of an FCC crystal.
Count atoms within the plane: 2 atoms
Find Area of Plane: 82 R
2
PD =
2
8 2R
2
=
1
4 2R
2
Hence,
68
Planar Packing Density in FCC
R a 2 2 =
R 4
PPD =
Area of atoms centered on a given plane
Area of the plane
Example: Calculate the PPD on (1 1 0) plane of an FCC crystal.
Find area filled by atoms in plane: 2R
2
Find Area of Plane: 82 R
2
PPD =
2tR
2
8 2R
2
=
t
4 2
= 0.555 Hence,
Always independent of R!
Self-assessment: Show that PPD
100
= /4 = 0.785.
69
Density of solids
atomic weight from periodic table (g/mol)
Mass per atom:
m =
A
23
6. 02 10 (atoms/mol )
4
3
Volume per atom:
V = R
A A
3
Number of atoms per unit cell (N)
2 for bcc, 4 for fcc, 6 for hcp
Volume occupied by atoms in a unit cell = NV
A
NV
Volume of unit cell (VC)
A
Packing
Factor
=
V
- Depends on crystal structure
C
Nm
Mass density:
A
=
V
C
Example: Copper
crystal structure = FCC: 4 atoms/unit cell
atomic weight = 63.55 g/mol (1 amu = 1 g/mol)
atomic radius R = 0.128 nm (1 nm = 10 cm)
-7
Compare to actual:
Cu
= 8.94 g/cm
3
Result: theoretical
Cu
= 8.89 g/cm
3
Theoretical Density
71
Element
Aluminum
Argon
Barium
Beryllium
Boron
Bromine
Cadmium
Calcium
Carbon
Cesium
Chlorine
Chromium
Cobalt
Copper
Flourine
Gallium
Germanium
Gold
Helium
Hydrogen
Symbol
Al
Ar
Ba
Be
B
Br
Cd
Ca
C
Cs
Cl
Cr
Co
Cu
F
Ga
Ge
Au
He
H
At. Weight
(amu)
26.98
39.95
137.33
9.012
10.81
79.90
112.41
40.08
12.011
132.91
35.45
52.00
58.93
63.55
19.00
69.72
72.59
196.97
4.003
1.008
Atomic radius
(nm)
0.143
------
0.217
0.114
------
------
0.149
0.197
0.071
0.265
------
0.125
0.125
0.128
------
0.122
0.122
0.144
------
------
Density
(g/cm
3
)
2.71
------
3.5
1.85
2.34
------
8.65
1.55
2.25
1.87
------
7.19
8.9
8.94
------
5.90
5.32
19.32
------
------
Adapted from
Table, "Charac-
teristics of
Selected
Elements",
inside front
cover,
Callister 6e.
Characteristics of Selected Elements at 20 C
72
Metals have...
close-packing
(metallic bonds)
large atomic mass
Ceramics have...
less dense packing
(covalent bonds)
often lighter elements
Polymers have...
poor packing
(often amorphous)
lighter elements (C,H,O)
Composites have...
intermediate values
Data from Table B1, Callister 6e.
DENSITIES OF MATERIAL CLASSES
)
metals
> )
ceramics
> )
polymers
73
Slip Systems
Slip system is a combination of a slip plane and
a slip direction along which the slip occurs at
minimum stress
Slip plane is the weakest plane in the crystal
and the slip direction is the weakest direction in
that plane.
The most densely packed plane is the weakest
plane and the most densely direction is the
weakest direction in the crystal.
Most Closely Packed Plane and
directions
CLOSE PACKING
A
B C
+ +
FCC
=
Note: Atoms are coloured differently but are the same
FCC
An FCC unit cell and its slip system
Slip occurs along <110> - type directions
{111} - type planes (4 planes) have
(A-B,A-C,D-E) within the {111} planes.
all atoms closely packed.
FCC has 12 slip systems - 4 {111} planes and each has 3 <110> directions
A
B
+
HCP
=
A
+
Note: Atoms are coloured differently but are the same
A plane
B plane
A plane
HCP
Shown displaced for clarity
* A crystal will be anisotropic (exhibit directional properties) if the slip systems
are less than 5. It will be isotropic (have same properties in all the directions) if
the slip systems are more than 5.