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Chapter 3

Crystalline StructurePerfection

3.1 Seven Systems and Fourteen Lattices


Crystalline

Arranging the atoms of the materials in a


regular and repeating manner.
Fundamental crystal geometry: 7 crystal
systems and 14 crystal lattices.
Most metals: one of three relatively
simple types.
Ceramics:
Variety
of
chemical
compositions,
exhibit
variety
of
crystalline structures.
Glass: Noncrystalline,
Polymers: As much as 50 to 100% of
their volume noncrystalline.

Unit cell:
Simplest structural unit
Lattice constants or lattice parameters;

, b and c: Unit length along X, Y and Z


axes.
,, and : Angles between the
crystallographic axes.

3.1 Seven Systems and Fourteen Lattices

All possible structures: reduced to a small


number of basic unit-cell geometries.

Seven Crystal Systems: only seven unique


unit-cell shape

Stacked together to fill three-dimensional


space.

Lattice points: Points where the atoms are


stacked in a given unit-cell.

14 Bravais Lattices: 14 possible ways of


arrangement of the points

3.2 Metal Structures


Most metals: have 3 structures; BCC, FCC and
HCP.

BCC crystal structure

FCC crystal structure

Atomic Packing Factor : 0.68%


Atoms/unit cell : 2
Most Compact Atomic Plane : {110}
Most Closest Atomic Direction : 111
Atomic Packing Factor : 0.74%
Atoms/unit cell : 4
Most Compact Atomic Plane : {111}
Most Closest Atomic Direction : 110

HCP crystal structure

Atomic Packing Factor : 0.74%


Atoms/unit cell : 2
Most Compact Atomic Plane : (0001)
Most Closest Atomic Direction : 0110

3.2 Metal Structures

Relationship b/w edge length(a) and


atomic radius(r):
Easily calculated by understanding the
configuration of the crystals.
To know the atomic positions and the
relative location of the atoms in the unit-cell
of each crystal.

HCP vs. FCC


FCC
PF=0.74

HCP
PF=0.74
Atomic stacking sequence :
ABABAB on (0001) planes

Atom stacking sequence :


ABCABC on {111} planes

3.2 Metal Structures

3.3 Ceramic Structures

Variety of chemical composition-> Many


different crystal structures-> Some
typical structures

Case 1: MX
CsCl, simplest chemical formular
For one kind of ion, simple cubic,
For ionic compound, BCC type,
representing the CsCl type ionic
crystals.
One anion and one cation: involved
for the formation of ceramic.=> two
ions with same charge but opposite
character.

NaCl structure
Intertwining of two FCC structures;
one of sodium ions and one of
chlorine ions.
Similar type of structure; MgO, CaO,
FeO, and NiO, ect.
Same as of the case CsCl: one anion
and one cation are involved for the
formation of ceramic.=> Two ions
have same charge but opposite
character.

3.3 Ceramic Structures


Case 2: MX2 type ceramics

CaF2

Two different ions with different charge values.


12 ions (4 Ca2+ and 8 F-) per unit cell.
No ion at the center of the unit cell=> Void.

Important
role in nuclear-materials
technology.
Ex. UO2 : a reactor fuel that can
accommodate fission products such as
helium gas. stays in the void to eliminate
troublesome swelling.

SiO2

Widely available law materials in the earths


crust.
Si: large fraction of the ceramic materials=>
SiO2 : important, but simple structure.
Structure of cristobalite

One of the many different structures of SiO2,


24 ions(8 Si4+ and 16 O2-) per unit cell of FCC
type.
The simplest of the various crystallographic
form of SiO2.

Different crystal structures with temperature.


Even though SiO2 crystal structures are
different, the same basic SiO4 tetrahedra is the
connecting element of the crystals

3.3 Ceramic Structures


Case 3: M2X3 type ceramics

Al2O3

In a rhombohedral Bravais lattice, but


closely approximates a hexagonal lattice.
30 ions (12 Al3+ and 18 O2-) per unit cell.

Kaolinite [2(OH)4Al2Si2O5]

Hydrated aluminosilicate and a good


example of a clay mineral.
Typical of sheet silicates.
Made by the breaking up the continuity of
the SiO4 with the additional oxides.

Case 4: Graphite

Stable room temperature crystal structure


of carbon.
Monatomic of carbon, but much more
ceramic like than metallic.
Hexagonal rings of carbon atoms: strongly
bonded by covalent bonds, but bonds
between layer: Van der Waals type.
=> Friable nature and to be applicable as a
useful dry lubricant.

3.4 Polymeric Structure


Polymer:

Chain-like structure of long polymeric


molecules
Difficult to be crystalline structure
Polyethylene (C2H4)n
Chemically simple.
Long chain molecules fold back and forth to
become complicated shape.
Orthorhombic unit cell to show a crystal
character over a large volume.
Semi-crystalline structure with orthorhombic
crystal structure

Single
crystals
difficult to grow.

of

polyethylene:

Produced by cooling from a dilute solution =>


tends to be thin plates, about 10 nm thick.

Polymer chains: generally several hundred


nanometers long => Chain must be folded
back and forth in as sort of atomic-scale
weaving (crystal like) in this thin plate.

3.5 Semiconductor structure


Semiconductor

Modern integrated circuit: begins with single crystals of


exceptionally high chemical purity and structural
perfection.
Produced on thin slices (wafer) of silicon single crystal.
Nowadays 300mm dia. silicon rod: produced with 10m/s
growth rate by Czochralski technology.
Crystal grower: to produce as large a diameter crystal as
possible because of the economic view point.
All structures: subject to various imperfections.
Single crystals of Si, Ge, and Sn:

Elemental semiconductors (VI A group)


Structure of diamond cubic.

Compound semiconductors,

One kind of atom forms


diamond structure.

MX-type compounds with combinations of atoms having an


average valence of 4+.
Ex. GaAs (III-V compound): combination of Ga3+ with As5+ ,
CdS (II-VI compound): combination of Cd2+ and S6+ .
MX compounds: crystallize in a structure closely related to
the diamond cubic.

Diamond cubic crystal

Most important crystal structure of the semi-conducting


materials.
Similar to that of diamond (crystallized with carbon)
However, in this crystal, not carbon but Si, Ge and gray Sn.

Zinc blende: Two different


kinds of ions form diamond
structure

3.6 Lattice Positions, Directions, and Planes


Basic rules for describing geometry in and around a
unit cell.

Lattice positions

Lattice translations

Given lattice position in a given unit cell is structurally


equivalent to the same position in any other unit cell of
the same structure.

Lattice directions

Indications of the directions from one lattice position to


the other in a given crystal structure.

Expressed as sets of integers: obtained by identifying


the smallest integer positions intercepted by the line
from the origin of the crystallographic axes in the
square brackets.

Family directions

Same as the position in the angular coordinates, xyz.

All the directions shown in the figure are for the


diagonal directions: all equivalent.

Angle between two different directions

D D = |D||D| cos

or, cos =

uu + vv + ww
u2+v2+w2 (u)2+(v)2+(w)2
The shape of the bracket for family direction.

3.6 Lattice Positions, Directions, and Planes

Linear density of atoms

Number of atoms whose centers are passed along a


given unit length of direction.
Very important factor for the understanding of the
motion of dislocations.
Reasonable approach in the case where atoms are
uniformly spaced along a given direction: to
determine the repeat distance (r) between adjacent
two atoms=>simply the inverse (r -1)
One needs to convert this number (r-1), into No.
atoms/cm.

Lattice plane

How to determine Miller indices


1.
2.
3.

Intercept position in each axis


Take the inverse of the intercepts; 2/1, 1/1, 1/
Take the least common multiple.->(210)

For HCP crystal system

Different from the cubic, since there are 4 axes,


Miller indices are; h, k, i, l.

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