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You are on page 1of 75

Acosta Horna

Structure in Materials

3-1

in long range order (LRO) give rise to crystal structure.

Properties of solids depends upon crystal structure and

bonding force.

An imaginary network of lines, with atoms at

intersection of lines, representing the arrangement of

atoms is called space lattice.

Space Lattice

Unit cell is that block of

atoms which repeats itself

to form space lattice.

Materials arranged in short

range order are called

amorphous materials

Unit Cell

3-2

Lattice constants

Auguste Bravais

are necessary to create all point lattices.

According to Bravais (1811-1863)

fourteen standard unit cells can describe

all possible lattice networks.

The four basic types of unit cells are

Simple

Body Centered

Face Centered

Base Centered

3-3

a=b=c

= = = 900

Simple

Body Centered

Figure 3.2

Face centered

Tetragonal

a =b c

= = = 900

Simple

3-4

Body Centered

After W.G. Moffatt, G.W. Pearsall, & J. Wulff, The Structure and Properties of Materials, vol. I: Structure, Wiley, 1964, p.47.)

Orthorhombic

a b c

= = = 900

Simple

Base Centered

Body Centered

Face Centered

Rhombohedral

Figure 3.2

a =b = c

= = 900

Simple

3-5

After W.G. Moffatt, G.W. Pearsall, & J. Wulff, The Structure and Properties of Materials, vol. I: Structure, Wiley, 1964, p.47.)

Hexagonal

a= b c

= = 900

= 1200

Simple

Monoclinic

a b c

Base

Centered

= = 900

Simple

Triclinic

Figure 3.2

a b c

900

Simple

3-6

After W.G. Moffatt, G.W. Pearsall, & J. Wulff, The Structure and Properties of Materials, vol. I: Structure, Wiley, 1964, p.47.)

(BCC), Face Centered Cubic (FCC) or Hexagonal

Close Packed (HCP) crystal structure.

HCP is denser version of simple hexagonal crystal

structure.

BCC Structure

FCC Structure

Figure 3.3

3-7

HCP Structure

Represented as one atom at each corner of cube and

one at the center of cube.

Each atom has 8 nearest neighbors.

Therefore, coordination number is 8.

Examples : Chromium (a=0.289 nm)

Iron (a=0.287 nm)

Sodium (a=0.429 nm)

3-8

atom at corners and 1

full atom at the center.

Therefore each unit cell has

(8x1/8 ) + 1 = 2 atoms

other at cube diagonal

Therefore, lattice

constant a =

3-9

4R

3

Figure 3.5

Vatoms =

4R 3

2

3

4R

3-10

= 8.373R3

V unit cell = a3 =

Therefore APF =

= 12.32 R3

8.723 R3 = 0.68

12.32 R3

corner of cube and at the center of each cube face.

Coordination number for FCC structure is 12

Atomic Packing Factor is 0.74

Examples : Aluminum (a = 0.405)

Gold (a = 0.408)

3-11

atom at corners and six

atoms at the center of six

faces.

Therefore each unit cell has

(8 x 1/8)+ (6 x ) = 4 atoms

across cubic face diagonal

Therefore, lattice 4R

constant a

=

2

3-12

Figure 3.7

of 12 corners of a hexagonal prism, 2 atoms at top and

bottom face and 3 atoms in between top and bottom

face.

Atoms attain higher APF by attaining HCP structure

than simple hexagonal structure.

The coordination number is 12, APF = 0.74.

3-13

After F.M. Miller, Chemistry: Structure and Dynamics, McGraw-Hill, 1984, p.296

Each atom has six 1/6 atoms at each of top and bottom layer, two half

atoms at top and bottom layer and 3 full atoms at the middle layer.

Therefore each HCP unit cell (large cell) has

(2 x 6 x 1/6) + (2 x ) + 3 = 6 atoms

Cobalt (a = 0.2507 nm, c.a = 1.62)

3-14

After F.M. Miller, Chemistry: Structure and Dynamics, McGraw-Hill, 1984, p.296

In a cubic unit cell

y axis is the direction to the right.

x axis is the direction coming out of the paper.

z axis is the direction towards top.

Negative directions are to the opposite of positive

directions.

located using unit

distances along the

axes.

Figure 3.10 b

3-15

components of directions resolved along each axes,

resolved to smallest integers.

Direction indices are position coordinates of unit cell

where the direction vector emerges from cell surface,

converted to integers.

Figure 3.11

3-16

Produce the direction vector till it

emerges from surface of cubic cell

z

(1,1/2,1)

of emergence and origin

Subtract coordinates of point of

Emergence by that of origin

Are all are

integers?

YES

Are any of the direction

vectors negative?

NO

YES

Represent the indices in a square

bracket without comas with a

over negative index (Eg: [121])

3-17

(1,1/2,1) - (0,0,0)

= (1,1/2,1)

y

(0,0,0)

2 x (1,1/2,1)

= (2,1,2)

Convert them to

smallest possible

integer by multiplying

by an integer.

NO

Represent the indices in a square

bracket without comas (Eg: [212])

Origin coordinates are (3/4 , 0 , 1/4).

Emergence coordinates are (1/4, 1/2, 1/2).

Subtracting origin coordinates

from emergence coordinates,

(1/4, 1/2, 1/2) - (3/4 , 0 , 1/4)

= (-1/2, 1/2, 1/4)

Multiply by 4 to convert all

fractions to integers

4 x (-1/2, 1/2, 1/4) = (-2, 2, 1)

Therefore, the direction indices are [ 2 2 1 ]

Figure EP3.6

3-18

(Velindre, Carmarthenshire, 1801 Cambridge

1880) que introdujo los llamados ndices de

Miller, en el campo de la cristalografa.

Se form e el Saint Johns Coillege de

Cambridge, donde se gradu en 1826. En 1838

ingres en la Royal Society. Fue profesor de

mineraloga en Cambridge desde 1832 hasta su

retirada en 1870

Miller Indices

of atoms.

They are reciprocals of the fractional intercepts (with

fractions cleared) that the plane makes with the

crystallographic x,y and z axes of three nonparallel

edges of the cubic unit cell.

z

y

x

3-20

Choose a plane that does not pass

through origin

Determine the x,y and z intercepts

of the plane

Find the reciprocals of the intercepts

Fractions?

Place a bar over the

negative indices

Clear fractions by

multiplying by an integer

to determine smallest set

of whole numbers

are miller indices of cubic crystal plane

for x, y and z axes. Eg: (111)

3-21

z

(100)

x

x

Figure 3.14

3-22

x,y & z axes are 1, and

Taking reciprocals we get

(1,0,0).

Miller indices are (100).

*******************

Intercepts are 1/3, 2/3 & 1.

taking reciprocals we get

(3, 3/2, 1).

Multiplying by 2 to clear

fractions, we get (6,3,2).

Miller indices are (632).

Taking reciprocals of the indices

we get (1 1).

The intercepts of the plane are

x=1, y= (parallel to y) and z=1.

******************************

Plot the plane (2 2 1)

Taking reciprocals of the

indices we get (1/2 1/2 1).

The intercepts of the plane are

x=1/2, y= 1/2 and z=1.

Figure EP3.7 a

Figure EP3.7 c

3-23

The reciprocals are (1,-1, )

The intercepts are x=1, y=-1 and z= (parallel to z

axis)

z

(110)

To show this plane a

origin is moved along

the positive direction

of y axis by 1 unit.

x

3-24

perpendicular to a crystal plane are

same as miller indices of the plane.

z

Example:-

(110)

[110]

parallel closest planes with same

miller indices is given by

d

3-25

hkl

k l

a: lattice constant

Miller-Bravais indices.

Four axes are used (a1, a2, a3 and c).

Reciprocal of the intercepts that a crystal

plane makes with the a1, a2, a3 and c axes

give the h, k, i and l indices respectively.

Figure 3.16

3-26

Basal Planes:Intercepts a1 =

a2 =

a3 =

c=1

(hkil) = (0001)

Intercepts a1 = 1

a2 =

a3 = -1

c=

(hkil) = (1010)

3-27

u + v = -t

Indicated by 4 indices [uvtw].

u,v,t and w are lattice vectors in a1, a2, a3 and c

directions respectively.

Example:For a1, a2, a3 directions, the direction indices are

[ 2 1 1 0], [1 2 1 0] and [ 1 1 2 0] respectively.

3-28

3-29

have APF 0.74.

FCC crystal is close packed in (111) plane

while HCP is close packed in (0001) plane.

3-30

After W.G. Moffatt, G.W. Pearsall, & J. Wulff, The Structure and Properties of Materials, vol. I: Structure, Wiley, 1964, p.51.)

Plane A

a void

Consider a layer

of atoms (Plane A)

b void

of atoms is placed in a

Void of plane A

Plane A

Plane B

a void

b void

Third layer of Atoms placed

in b Voids of plane B. (Identical in a voids of plane B. Resulting

to plane A.)

HCP crystal. In 3rd Plane C.

FCC crystal.

Plane A

Plane B

Plane A

Plane B

Plane A

Plane C

Figure 3.20

3-31

Volume Density

Mass/Unit cell

Volume/Unit cell

g/mol and atomic radius of 0.1278 nm.

a=

4R

4 0.1278nm

= 0.361 nm

FCC unit cell has 4 atoms.

(4atoms )(63.54 g / mol ) 10 6 Mg

23

6.02 10 atmos / mol

g

v

3-32

m

V

4.22 10 28 Mg

4.7 10 29 m 3

8.98

Mg

m3

8.98

g

cm 3

= 4.22 x 10-28 Mg

centers are intersected by selected area

=

p

Selected area

intersects center of 5 atoms (Four and 1 full atom).

Equivalent number of atoms = (4 x ) + 1 = 2 atoms

2

2

a

2

a

Area of 110 plane =

3-33

17.2atoms

nm 2

2

2 0.287

1.72 1013

mm 2

intersected by selected length

of line in direction of interest

Selected length of line

direction intersects 2 half diameters and 1 full diameter.

Therefore, it intersects + + 1 = 2 atomic diameters.

2 0.361nm

Length of line =

2atoms

2 0.361nm

Figure 3.23

3-34

3.92atoms

nm

3.92 10 6 atoms

mm

Polymorphism or Allotropy

called polymorphism or allotropy.

Temperature and pressure leads to change in

crystalline forms.

Example:- Iron exists in both BCC and FCC form

depending on the temperature.

Liquid

Iron

9120C

-2730C

Iron

BCC

3-35

13940C 15390C

Iron

FCC

Iron

BCC

Interstitial Sites

intersticio octadrico

intersticio tetradrico

RESUMEN DE INTERSTICIOS

Interstitial Sites

Ionic Radii

Electrical Neutrality

Connection between Anion Polyhedra

Sodium Chloride Structure

Fluorite Structure

Corundum Structure

Covalent Structures

Diamond Cubic Structure

Crystalline Silica

X-Rays.

The X-rays used are about the same wavelength (0.050.25 nm) as distance between crystal lattice planes.

35 kV

(Eg:

Molybdenum)

Figure 3.25

3-60

After B.D. Cullity, Elements of X-Ray Diffraction, 2d ed., Addison-Wesley, 1978, p.23.

3-61

is obtained when Molybdenum is

used as target metal.

K and K are characteristic of

an element.

For Molybdenum K occurs at

wave length of about 0.07nm.

Electrons of n=1 shell of target

metal are knocked out by

bombarding electrons.

Electrons of higher level drop

down by releasing energy to

replace lost electrons

X-Ray Diffraction

X-ray beam.

If rays leaving a set of planes

are out of phase (as in case of

arbitrary angle of incidence)

no reinforced beam is

produced.

3-62

reinforced beams are

produced.

After A.G. Guy and J.J. Hren, Elements of Physical Metallurgy, 3d ed., Addison-Wesley, 1974, p.201.)

the extra distance traveled by a ray should be a integral

multiple of wave length .

n = MP + PN

(n = 1,2)

n is order of diffraction

If dhkl is interplanar distance,

Then MP = PN = dhkl sin

Therefore,

Figure 3.28

3-63

= 2 dhkl sin

After A.G. Guy and J.J. Hren, Elements of Physical Metallurgy, 3d ed., Addison-Wesley, 1974, p.201.)

We know that

d hkl

a

h k l

2

Substituting for

dhkl,

2a sin

h2 k 2 l 2

2 (h 2 k 2 l 2 )

Therefore sin

4a 2

2

Note that the wavelength and lattice constant a are the same

For both incoming and outgoing radiation.

3-64

2 ( hA k A l A )

2

sin A

4a 2

2

(For plane A)

2 ( hB k B lB )

sin B

4a 2

2

(For plane B)

sin 2 A ( hA k A l A )

2

sin B ( hB 2 k B 2 lB 2 )

2

3-65

the random orientation facilitates different angle of incidence.

Radiation counter detects angle and intensity of diffracted

beam.

3-66

3-67

X-ray

3-68

obtained by the use of a diffractometer with copper radiation

3-69

3-70

whose miller indices when added together total to an

even number.

I.e. (h+k+l) = even

Reflections present

(h+k+l) = odd

Reflections absent

whose miller indices are either all even or all odd.

I.e. (h,k,l) all even

Reflections present

(h,k,l) all odd

Reflections present

(h,k,l) not all even or all odd

Reflections absent.

3-71

For BCC crystals, the first two sets of diffracting

planes are {110} and {200} planes.

Therefore

are {111} and {200} planes

Therefore

3-72

sin 2 A (12 12 02 )

2

0.5

2

2

2

sin B ( 2 0 0 )

sin 2 A (12 12 12 )

2

0.75

2

2

2

sin B ( 2 0 0 )

Unknown

metal

Crystallographic

Analysis

Sin 2 A

Sin 2 B

0.75

FCC

Crystal

Structure

3-73

Sin 2 A

Sin 2 B

0.5

BCC

Crystal

Structure

sin 2 40 0.117

0.498 0.5

2

sin 58 0.235

BCC

3-74

2 (deg)

40

(deg)

20

sin

0.3420

sin2

0.1170

58

29

0.4848

0.2350

73

36.5

0.5948

0.3538

86.8

43.4

0.6871

0.4721

100.4

50.2

0.7683

0.5903

114.7

57.35

0.8420

0.7090

h2 k 2 l 2

a

2

sin 2

0.154 nm 12 12 02

0.318 nm

2

0.117

with a = 0.31648 nm

Amorphous Materials

Polymers: Secondary bonds do not allow

formation of parallel and tightly packed chains

during solidification.

Polymers can be semicrystalline.

Rapid cooling of metals (10 8 K/s) can give rise

to amorphous structure (metallic glass).

Metallic glass has superior metallic properties.

3-75

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