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Objectives of Chapter

To learn classification of materials

based on atomic/ionic arrangements

To describe the arrangements in

crystalline solids based on lattice,

basis, and crystal structure

Chapter Outline

Short-Range Order versus Long-Range

Order

Amorphous Materials: Principles and

Technological Applications

Lattice, Unit Cells, Basis, and Crystal

Structures

Allotropic or Polymorphic

Transformations

Points, Directions, and Planes in the

Unit Cell

Interstitial Sites

Crystal Structures of Ionic Materials

Covalent Structures

Prof. Dr. Hatem AKBULUT

Long-Range Order

Short-range order (SRO) - The regular and predictable

arrangement of the atoms over a short distance - usually

one or two atom spacings.

Long-range order (LRO) - A regular repetitive

arrangement of atoms in a solid which extends over a

very large distance.

Bose-Einstein condensate (BEC) - A newly

experimentally verified state of a matter in which a

group of atoms occupy the same quantum ground state.

arrangements in

materials: (a) Inert

monoatomic gases have

no regular ordering of

atoms. (b,c) Some

materials, including

water vapor, nitrogen

gas, amorphous silicon,

and silicate glass, have

short-range order. (d)

Metals, alloys, many

ceramics and some

polymers have regular

ordering of atoms ions

that extends through

the material.

glass. (b) Tetrahedral arrangement of C-H

bonds in polyethylene.

Prof. Dr. Hatem AKBULUT

Unit Cell

In Crystalline Materials;

Atoms forms unit cell (or lattice) by joining in 3 dimensions

in a specific arrangements.

The places that atoms accommodate called lattice points

and all the lattice points are identical in crystalline structure.

The smallest unit, which the ordered structure is repeated

so called unit cell.

Prof. Dr. Hatem AKBULUT

Micrograph of a polycrystalline stainless steel showing

grains and grain boundaries

amorphous in one state and undergo localized

crystallization in response to an external electric field

and are widely used in liquid crystal displays.

10

and Technological Applications

Amorphous materials - Materials, including glasses, that

have no long-range order, or crystal structure.

Glasses - Solid, non-crystalline materials (typically

derived from the molten state) that have only shortrange atomic order.

Glass-ceramics - A family of materials typically derived

from molten inorganic glasses and processed into

crystalline materials with very fine grain size and

improved mechanical properties.

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order.

Prof. Dr. Hatem AKBULUT

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process used for fabrication of a standard two-liter PET

(polyethylene terephthalate) bottle from a preform. The stress

induced crystallization leads to formation of small crystals that

help reinforce the remaining amorphous matrix.

Prof. Dr. Hatem AKBULUT

13

amorphous silicon. (a) Amorphous silicon. (b) Crystalline

silicon. Note the variation in the inter-atomic distance for

amorphous silicon.

Prof. Dr. Hatem AKBULUT

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Crystal Structures

Lattice - A collection of points that divide space into

smaller equally sized segments.

Basis - A group of atoms associated with a lattice point.

Unit cell - A subdivision of the lattice that still retains the

overall characteristics of the entire lattice.

Atomic radius - The apparent radius of an atom, typically

calculated from the dimensions of the unit cell, using

close-packed directions (depends upon coordination

number).

Packing factor - The fraction of space in a unit cell

occupied by atoms.

15

The lattice parameters are the axial lengths or

dimensions of the unit cell.

Defines dimensions and shape of unit cell.

In cubic systems, only one dimension of the cell is

enough to define the all cell.

a

Prof. Dr. Hatem AKBULUT

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Figure. The

fourteen types of

Bravais lattices

grouped in seven

crystal systems.

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18

Figure. Definition of

the lattice parameters

and their use in cubic,

orthorhombic, and

hexagonal crystal

systems.

Triclinic

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in Cubic Crystal Systems

How we determine the number of lattice points per cell in the

cubic crystal systems. If there is only one atom located at each

lattice point, how the number of atoms can be calulated in unit

cell.

In the SC unit cell: lattice point / unit cell = (8 corners)1/8 = 1

In BCC unit cells: lattice point / unit cell

= (8 corners)1/8 + (1 center)(1) = 2

In FCC unit cells: lattice point / unit cell

= (8 corners)1/8 + (6 faces)(1/2) = 4

The number of atoms per unit cell would be 1, 2, and 4, for the

simple cubic, body-centered cubic, and face-centered cubic,

unit cells, respectively.

Prof. Dr. Hatem AKBULUT

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unit cell= the number of

the atoms at the corners/8

Nat-Corner= 8/8=1 atom

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unit cells

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unit cell) shared by two unit

cells

Cr, -Fe, Mo

Prof. Dr. Hatem AKBULUT

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24

g-Fe, Al, Cu

NFCC= 8/8 + 6 1/2= 1+ 3 = 4 atoms

Prof. Dr. Hatem AKBULUT

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Cd, Mg, Zn, Ti

surface/2+atoms in the cell

NHCP= 12/6 + 2 + 3= 2+1+ 3 = 6 atoms

Prof. Dr. Hatem AKBULUT

27

Atomic Radius and Lattice Parameters

How we determine the relationship between the atomic radius and

the lattice parameter in SC, BCC, and FCC structures when one

atom is located at each lattice point.

Lattice parameter in cubic systems.

Prof. Dr. Hatem AKBULUT

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SOLUTION

Referring to Figure A, we find that atoms touch along

the edge of the cube in SC structures.

a0

2r

There are two atomic radii from the center atom and one

atomic radius from each of the corner atoms on the body

diagonal, so

a0

4r

of the cube. There are four atomic radii along this

lengthtwo radii from the face-centered atom and one

radius from each corner, so:

a0

Prof. Dr. Hatem AKBULUT

4r

2

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unit cells. Six atoms touch each atom in SC, while the eight

atoms touch each atom in the BCC unit cell.

Prof. Dr. Hatem AKBULUT

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The packing factor or atomic packing fraction is the fraction

of space occupied by atoms, assuming that the atoms are hard

spheres. The general expression for the packing factor is

atom)/volume of unit cell

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Example A.

Calculating the Packing Factor

Calculate the packing factor for the FCC cell.

Example A. SOLUTION

In a FCC cell, there are four lattice points per cell; if there is

one atom per lattice point, there are also four atoms per cell.

The volume of one atom is 4r3/3 and the volume of the unit

3

cell is a0.

4 3

(4 atoms/cell )( r )

3

Packing Factor

a03

Since, for FCC unit cells, a 0 4r/

4 3

(4)( r )

3

Packing Factor

3

( 4r / 2 )

Prof. Dr. Hatem AKBULUT

32

18

0.74

Example B

Calculating the Planar Density and Packing

Fraction

Calculate the planar density and planar packing fraction

for the (010) and (020) planes in simple cubic polonium,

which has a lattice parameter of 0.334 nm.

Figure. The planer

densities of the

(010) and (020)

planes in SC unit

cells are not

identical.

33

Example B. SOLUTION

The total atoms on each face is one. The planar density

is:

1 atom per face

area of face

(0.334) 2

The planar packing fraction is given by:

(1 atom) (r )

Packing fraction (010)

area of face

(a 0) 2

2

r 2

( 2r )

0.79

Therefore, the planar density and the planar packing

fraction are both zero. The (010) and (020) planes are

not equivalent!

Prof. Dr. Hatem AKBULUT

34

Coordination Number

The coordination number is the number of atoms

touching a particular atom, or the number of nearest

neighbors for that particular atom

Interstitials

The vacancies between the interatomic vacancies in the

crystal structures can be filled small sized atoms. These

regions are called interstitials (e.g.. C in FCC Fe).

If an atom settled in an interstitial it touches two or more

atoms. The coordination number of the interstitial atom

equals the number of atoms that it touches.

For the COORDINATION number, there is critical and or

minimum radius ratio (ri/r or rK/rA).

ri: radius of interstitial atom, r:atom radius in the cell

point. rK: radius of cation, rA: radius of anion

35

C.N.

ri/r or rK/rA

<0,155

Binary

0,155-0,225

Trigonal

0,225-0,414

Tetrahedral

0,414-0,732

Oktahedral

0,732-1,0

Cubic

12

Hegzagonal

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37

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(BCC) cell COORDINATION

NUMBER is 8

AKBULUT

cell COORDINATION NUMBER

is 12

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Cos 30 = r / r+ri, 0,866 = r /

r+ri

ri

r

r

ri / r = 0,155

2 a 2r 2ri

2 2r 2 (r ri )

2 r r ri

ri / r = 0,414

Prof. Dr. Hatem AKBULUT

40

Coordinates

z

0,0,1

1,O,1

0,1,1

1,1,1

y

O,O,O

1,O,O

0,1,O

1,1,O

x

Prof. Dr. Hatem AKBULUT

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Coordination number 8, SC

, ,

42

Example C

Determining the Density of BCC Iron

Determine the density of BCC iron, which has a lattice

parameter of 0.2866 nm.

Example C SOLUTION

Atoms/cell = 2, a0 = 0.2866 nm = 2.866 10-8 cm

Atomic mass = 55.847 g/mol

cm3/cell

3

=

0

Density

(volume of unit cell)(Avogadro' s number)

(2)(55.847)

3

7

.

882

g

/

cm

(23.54 10 24 )(6.02 10 23 )

Prof. Dr. Hatem AKBULUT

43

Learning

and its unit cell.

Prof. Dr. Hatem AKBULUT

44

Allotropic or Polymorphic

Transformations

Allotropy - The characteristic of an element being able to

exist in more than one crystal structure, depending on

temperature and pressure.

Polymorphism - Compounds exhibiting more than one

type of crystal structure.

45

and other applications are based on

stabilized zirconia compositions

46

Example D

Calculating Volume Changes in Polymorphs

of Zirconia

Calculate the percent volume change as zirconia transforms

from a tetragonal to monoclinic structure. The lattice constants

for the monoclinic unit cells are: a = 5.156, b = 5.191, and c =

5.304 , respectively. The angle for the monoclinic unit cell is

98.9. The lattice constants for the tetragonal unit cell are a =

5.094 and c = 5.304 , respectively. Does the zirconia expand

or contract during this transformation? What is the implication

of this transformation on the mechanical properties of zirconia

ceramics?

47

Example D SOLUTION

The volume of a tetragonal unit cell is given by

V = a2c = (5.094)2 (5.304) = 134.33 3.

The volume of a monoclinic unit cell is given by

V = abc sin = (5.156) (5.191) (5.304) sin(98.9) = 140.25 3.

Thus, there is an expansion of the unit cell as ZrO2 transforms

from a tetragonal to monoclinic form.

The percent change in volume

= (final volume initial volume)/(initial volume) 100

= (140.25 - 134.33 3)/140.25 3 * 100 = 4.21%.

Most ceramics are very brittle and cannot withstand more

than a 0.1% change in volume. The conclusion here is that ZrO2

ceramics cannot be used in their monoclinic form since, when

zirconia does transform to the tetragonal form, it will most likely

fracture. Therefore, ZrO2 is often stabilized in a cubic form using

different additives such as CaO, MgO, and Y2O3.

Prof. Dr. Hatem AKBULUT

48

Example E

Designing a Sensor to

Measure Volume Change

To study how iron behaves at elevated temperatures, we

would like to design an instrument that can detect (with a

1% accuracy) the change in volume of a 1-cm3 iron cube

when the iron is heated through its polymorphic

transformation temperature. At 911oC, iron is BCC, with a

lattice parameter of 0.2863 nm. At 913oC, iron is FCC, with a

lattice parameter of 0.3591 nm. Determine the accuracy

required of the measuring instrument.

Example E SOLUTION

The volume of a unit cell of BCC iron before transforming is:

VBCC = a03 = (0.2863 nm)3 = 0.023467 nm3

49

VFCC = a 3 = (0.3591 nm)3 = 0.046307 nm3

0

atoms, as there are four atoms per FCC unit cell.

Therefore, we must compare two BCC cells (with a

volume of 2(0.023467) = 0.046934 nm3) with each FCC

cell. The percent volume change during transformation

is:

(0.046307 - 0.046934)

Volume change

100 1.34%

0.046934

The 1-cm3 cube of iron contracts to 1 - 0.0134 =

0.9866 cm3 after transforming; therefore, to assure 1%

accuracy, the instrument must detect a change of:

V = (0.01)(0.0134) = 0.000134 cm3

Prof. Dr. Hatem AKBULUT

50

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