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CRYSTAL STRUCTURE

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

All unit cells may be described via


these vectors and angles.
11
Possible Crystal Classes
12
Possible Crystal Classes
13
The 14 Bravais Lattices!
14
Unit Cells Types
Primitive
Face-Centered
Body-Centered End-Centered
A unit cell is the smallest component of the crystal that reproduces the whole
crystal when stacked together with purely translational repetition.
Primitive (P) unit cells contain only a single lattice point.
Internal (I) unit cell contains an atom in the body center.
Face (F) unit cell contains atoms in the all faces of the planes composing the cell.
Centered (C) unit cell contains atoms centered on the sides of the unit cell.
KNOW THIS!
15
Orderly arrangement of atoms in Crystals

Orderly arrangement of atoms in Crystals

17
Atom
Translation Vectors
a
1
a
3
a
2 a
1,
a
2
,a
3
AMORPHOUS
CLASSIFICATION OF SOLIDS BASED ON ATOMIC
ARRANGEMENT
CRYSTALLINE
There exists at least one crystalline state of lower energy (G) than
the amorphous state (glass)
The crystal exhibits a sharp melting point
Crystal has a higher density!!
Factors affecting the formation of the
amorphous state
When the free energy difference between the crystal and the glass is
small Tendency to crystallize would be small
Cooling rate fast cooling promotes amorphization
- fast depends on the material in consideration
- Certain alloys have to be cooled at 10
6
K/s for amorphization
- Silicates amorphizes during air cooling
Types of Lattices

Types of Lattices
There are 14 lattice types
Most common types:
Cubic:
Li, Na, Al, K, Cr, Fe, Ir, Pt, Au etc.
Hexagonal Closed Pack (HCP):
Mg, Co, Zn, Y, Zr, etc.
Diamond:
C, Si, Ge, Sn (only four)


Unit Cell
Unit Cell is the smallest part of the lattice
which when repeated in three directions
produces the lattice.

Unit Cell is the smallest part of the lattice
which represents the lattice.

Metals
Most of the metals are crystalline in solid
form. They normally have the following
crystal structures.

Body Centered Cubic (BCC)
Face Centered Cubic (FCC)
Hexagonal Close Packed (HCP) or Close
Packed Hexagonal (CPH)
Unit Cell of BCC Lattice
Fe (Up to 910
0
C and from 1401
0
C to
Melting Point), W, Cr, V, \
A less close-packed structure is Body-Centered-Cubic (BCC).
Besides FCC and HCP, BCC structures are widely adopted by metals.
Unit cell showing the full cubic symmetry of the BCC arrangement.
BCC: a = b = c = a and angles o = | == 90.
2 atoms in the cubic cell: (0, 0, 0) and (1/2, 1/2, 1/2).
25
Unit Cell of FCC lattice
Al, Cu, Ni, Fe (910
0
C-1401
0
C)
ABCABC.... repeat along <111> direction gives Cubic Close-Packing (CCP)
Face-Centered-Cubic (FCC) is the most efficient packing of hard-spheres of any lattice.
Unit cell showing the full symmetry of the FCC arrangement : a = b =c, angles all 90
4 atoms in the unit cell: (0, 0, 0) (0, 1/2, 1/2) (1/2, 0, 1/2) (1/2, 1/2, 0)
Self-Assessment: Write FCC crystal as BCT unit cell.
29
A
B
C
FCC Stacking
Highlighting the faces
Highlighting
the stacking
30
FCC Unit Cell
Highlighting the
ABC planes and
the cube.
Highlighting the
hexagonal planes in
each ABC layer.
31
CLOSE PACKING
A
B C
+ +
FCC
=
Note: Atoms are coloured differently but are the same
FCC
Unit Cell of Hexagonal closed packed (HCP)
Zn, Mg
ABABAB.... repeat along <111> direction gives Hexagonal Close-Packing (HCP)
Unit cell showing the full symmetry of the HCP arrangement is hexagonal
Hexagonal: a = b, c = 1.633a and angles o = | = 90, = 120
2 atoms in the smallest cell: (0, 0, 0) and (2/3, 1/3, 1/2).
34
A
B
HCP Stacking
Highlighting the cell
Figure 3.3
Highlighting
the stacking
A
Layer A
Layer A
Layer B
Self-Assessment: How many atoms/cell?
35
FCC HCP
Looking down (111) plane!
Looking down (0001) plane
Comparing the FCC and HCP Planes Stacking
36
Important Properties of unit cell
Number of atoms required to represent a
unit cell

Effective number of atoms per unit cell

Coordination number

Atomic packing factor
Number of atoms required to
represent a unit cell


It is the number of atoms required to show a unit
cell
Number of atoms required to represent
a unit cell of BCC = 9
Number of atoms required to represent
a unit cell of FCC = 14
Number of atoms required to represent
a unit cell of HCP = 17
Effective Number of Atoms
It is the total number of atoms belonging to
a unit cell
Counting Number of Atoms Per Unit Cell
Counting Atoms in 3D Cells
Atoms in different positions are shared by differing numbers of unit cells.
Corner atom shared by 8 cells => 1/8 atom per cell.
Edge atom shared by 4 cells => 1/4 atom per cell.
Face atom shared by 2 cells => 1/2 atom per cell.
Body unique to 1 cell => 1 atom per cell.
Simple Cubic
8 atoms but shared by 8 unit cells. So,
8 atoms/8 cells = 1 atom/unit cell
How many atoms/cell for
Body-Centered Cubic?

And, Face-Centered Cubic?
43
Effective Number of atoms per unit cell for BCC

It will be 8*1/8 + 1*1 = 2
Effective Number of atoms per unit cell for FCC

It will be 8*1/8 + 6*1/2 = 4
William D. Callister, Jr., Materials Science and Engineering, An Introduction, John Wiley & Sons, Inc. (2003)
Effective Number of atoms per unit cell for
Hexagonal closed packed (HCP)
It will be 6*1/6 + 2*1/2 + 3*1 = 6
William D. Callister, Jr., Materials Science and Engineering, An Introduction, John Wiley & Sons, Inc. (2003)
Coordination Number


It is the number of nearest equidistant
neighbours of an atom in the lattice
Consider a simple cubic structure.

Six yellow atoms are are touching the blue atom.

Hence, the blue atom is having six nearest neighbors.
Therefore, for a Simple cubic lattice: coordination number, CN = 6
Coordination Number of a Given Atom
48

Coordination Number
Atomic Packing Factor
Atomic Packing Factor is the fraction of
volume occupied by atoms in a unit cell.
Atomic Packing Factor (APF)
Face-Centered-Cubic
Arrangement
APF = vol. of atomic spheres in unit cell
total unit cell vol.
Depends on:
Crystal structure.
How close packed the atoms are.
In simple close-packed structures with hard sphere atoms,
independent of atomic radius
Unit cell c ontains:
6 x 1/2 + 8 x 1/8
= 4 atoms/unit cell
52
a
a
2R
R 2 2
R 2 2
|
.
|

\
|
=
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.

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