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Chapter 3 CRYSTAL STRUCTURE & PROPERTIES

ISSUES TO ADDRESS

1. How do atoms assemble into solid structures?

(For now, focus on metals)

2. How does density depend on the structure?

3. When do material properties vary with

sample (i.e., part) orientation?

Anderson 205-3-1

vary with sample (i.e., part) orientation? Anderson 205-3-1 MATERIALS AND PACKING Crystalline • atoms pack in

MATERIALS AND PACKING

Crystalline

• atoms pack in periodic, 3D arrays

• typical of: -metals -many ceramics -some polymers

Noncrystalline (amorphous)

• atoms have no periodic packing

• occurs for:

-complex structures

-rapid cooling

Si
Si

crystalline SiO 2

Oxygen

Noncrystalline SiO 2

Anderson 205-3-3

SiO 2 Oxygen Noncrystalline SiO 2 Anderson 205-3-3 ENERGY AND PACKING non dense, random packing Energy

ENERGY AND PACKING

non dense, random packing Energy typical neighbor bond length r typical neighbor bond energy dense,
non dense, random packing
Energy
typical neighbor
bond length
r
typical neighbor
bond energy
dense, regular packing
Energy
typical neighbor
bond length
r
typical neighbor
bond energy

Dense, regular packed structures tend to have lower energy

METALLIC CRYSTALS

• Tend to be densely packed Reasons:

Anderson 205-3-2

• Tend to be densely packed Reasons: Anderson 205-3-2 -Typically, only one element (i.e., all atomic

-Typically, only one element (i.e., all atomic radii are the same) -Bonding is not directional -Small nearest neighbor distances lower energy

• Have simplest crystal structures. We will look at three such structures

Anderson 205-3-4

distances lower energy • Have simplest crystal structures. We will look at three such structures Anderson

Simple Cubic Structure (SC)

• Rare due to poor packing (only Po has this structure):

8 unit cells 1 unit cell (contains 8 x 1/8 = 1 atom)
8 unit cells
1 unit cell
(contains 8 x 1/8 = 1 atom)

• Coordination Number = 6 (number of nearest neighbors)

Anderson 205-3-5
Anderson 205-3-5

Atomic Packing Factor (APF)

Volume of atoms in unit cell*

APF =

Volume of unit cell

*assume hard spheres

For simple cubic

a
a

close-packed

directions

R=0.5a

contains 8 x 1/8 = 1atom/unit cell

APF = 0.52 for simple cubic

atom volume unit cell 4 atom 1 p (0.5a) 3 3 APF = a 3
atom
volume
unit cell
4
atom
1
p (0.5a) 3
3
APF =
a 3
volume
unit cell
Anderson 205-3-6

Body-Centered Cubic Structure (BCC)

cell Anderson 205-3-6 Body-Centered Cubic Structure (BCC) Courtesy of Materials Science: A Multimedia Approach , by

Courtesy of Materials Science: A Multimedia Approach , by John C. Russ

Anderson 205-3-7

Body-Centered Cubic Structure (BCC)

1 unit cell R a
1 unit cell
R
a

close-packed

directions:

length = 4R = 3 a

1 unit cell R a close-packed directions: length = 4R = 3 a Coordination Number =

Coordination Number = 8

One of 4directions: length = 4R = 3 a Coordination Number = 8 APF =0.68 for BCC Anderson

APF =0.68 for BCC

Anderson 205-3-8

close-packed

directions

contains 1 + 8 x 1/8 = 2atoms/unit cell

atoms 4 volume unit cell 2 p ( 3a/4) 3 atom 3 APF = volume
atoms
4
volume
unit cell
2
p ( 3a/4) 3
atom
3
APF =
volume
a 3
unit cell
1 + 8 x 1/8 = 2atoms/unit cell atoms 4 volume unit cell 2 p (

Face-Centered Cubic Structure (FCC)

Face-Centered Cubic Structure (FCC) Courtesy of Materials Science: A Multimedia Approach , by John C. Russ

Courtesy of Materials Science: A Multimedia Approach , by John C. Russ

Anderson 205-3-9

FCC Structure:

ABCABC Stacking Sequence A B B C A sites A B B 2D projection C
ABCABC Stacking Sequence
A
B
B C
A sites
A
B
B
2D projection
C B
C
B sites
B
B
C sites
A
B
C
FCC Unit Cell

Anderson 205-3-11

Face-Centered Cubic Structure (FCC)

close-packed directions: length = 4R = 2 a Coordination Number = 12 a contains 6
close-packed
directions:
length = 4R
= 2 a
Coordination
Number = 12
a
contains 6 x 1/2 + 8 x 1/8 = 4atoms/unit cell
Courtesy of
Materials Science: A
Multimedia Approach ,
atoms
by John C. Russ
4
volume
unit cell
4
3
p ( 2a/4) 3
atom
APF =
APF =0.74 for FCC
volume
3
a
unit cell

Anderson 205-3-10

APF =0.74 for FCC volume 3 a unit cell Anderson 205-3-10 Hexagonal Close Packed Structure (HCP)

Hexagonal Close Packed Structure (HCP)

ABABAB

Stacking

Sequence

Close Packed Structure (HCP) ABABAB Stacking Sequence A sites B sites A s i t e

A sites

B sites

A sites

ABABAB Stacking Sequence A sites B sites A s i t e s Top layer Middle

Top layer

Middle layer

Bottom layer

Coordination Number = 12

APF =0.74 for HCP

Anderson 205-3-12

sites A s i t e s Top layer Middle layer Bottom layer Coordination Number =

Compounds have Similar Structures (sometimes more complicated)

example: NaCl

Structures (sometimes more complicated) example: Na Cl Courtesy of Materials Science: A Multimedia Approach , by

Courtesy of Materials Science: A Multimedia Approach , by John C. Russ

Anderson 205-3-13

A Multimedia Approach , by John C. Russ Anderson 205-3-13 Characteristics of Selected Elements (inside

Characteristics of Selected Elements (inside cover-Callister)

 

At. Weight

Density @20C

Crystal

Atomic radius

Element

Symbol

(amu)

g/cm 3

Structure @20C

(nm)

Aluminum

Al

26.98

2.71

FCC

0.143

Argon

Ar

39.95

------

------

------

Barium

Ba

137.33

3.5

BCC

0.217

Beryllium

Be

9.012

1.85

HCP

0.114

Boron

B

10.81

2.34

Rhomb

------

Bromine

Br

79.90

------

------

------

Cadmium

Cd

112.41

8.65

HCP

0.149

Calcium

Ca

40.08

1.55

FCC

0.197

Carbon

C

12.011

2.25

Hex

0.071

Cesium

Cs

132.91

1.87

BCC

0.265

Chlorine

Cl

35.45

------

------

------

Chromium

Cr

52.00

7.19

BCC

0.125

Cobalt

Co

58.93

8.9

HCP

0.125

Copper

Cu

63.55

8.94

FCC

0.128

Flourine

F

19.00

------

------

------

Gallium

Ga

69.72

5.90

Ortho.

0.122

Germanium Ge

72.59

5.32

Dia. cubic

0.122

Gold

Au

196.97

19.32

FCC

0.144

Helium

He

4.003

------

------

------

Hydrogen

H

1.008

------

------

------

Hydrogen H 1.008 ------ ------ ------
 

Anderson 205-3-15

THEORETICAL DENSITY, r

# atoms/unit cell Atomic weight (g/mol) n A r = (units = mass/volume) V c
# atoms/unit cell
Atomic weight (g/mol)
n A
r
=
(units = mass/volume)
V c N A
Volume/unit cell
(cm 3 /unit cell)
Avogadro's number
(6.023 x 10 23 atoms/mol)

Example: Copper

from Table inside from cover of Callister (see next slide):

• crystal structure = FCC 4 atoms/unit cell

• atomic weight = 63.55 g/mol (1 amu = 1 g/mol)

• Atomic radius R = 0.128 nm (1nm = 10 -7 cm)

V c = a 3 ; For FCC a = 4R/

actual: 8.94 g/cm 3
actual: 8.94 g/cm 3

2 ; V c = 4.75 x 10 -23 cm 3

Anderson 205-3-14

Result: theoretical r Cu = 8.89 g/cm 3

205-3-14 Result: theoretical r C u = 8.89 g/cm 3 DENSITIES OF MATERIAL CLASSES r metals

DENSITIES OF MATERIAL CLASSES

r metals r ceramics r polymers

 

Ceramics

Metals

Polymers

Composites

 

30000

 

Platinum

 
   

WC

Gold

Why?

 

Lead

Cermets GFRPs CFRPs Common woods
Cermets
GFRPs
CFRPs
Common
woods

Metals have

10000

TiC

• close-packing

ZrC

Iron

(metallic bonding)

5000

r

SiC

Aluminum

• large atomic masses

Cement

Beryllium

PTFE

Ceramics have

less dense packing (covalent bonding) often lighter elements (oxygen, carbon) Polymers have poor packing (often amorphous)

(kg/m 3 )

1000

Ice

PVC

 

Poly-

 
  ethylene

ethylene

500

 

Foamed

polymers

 

100

from M.F.

 

Ashby,

• lighter elements (C, H, O)

 

Engineering

Materials I

• lighter elements (C, H, O)   Engineering Materials I

Composites-average values

30

   
 

Anderson 205-3-16

  Anderson 205-3-16

Crystals are the Building Blocks of Many Engineering Materials

are the Building Blocks of Many Engineering Materials diamonds (single crystals) Diamond facets: Certain crystal
are the Building Blocks of Many Engineering Materials diamonds (single crystals) Diamond facets: Certain crystal

diamonds

(single

crystals)

Diamond facets:

Certain crystal planes pull apart (fracture) more easily.

Some engineering applications require single crystals gems semi-conductors turbine blades

Anderson 205-3-17

Single vs. Poly Crystals

• Single crystals

205-3-17 Single vs. Poly Crystals • Single crystals Properties vary with direction “ Anisotropic ”

Properties vary with direction Anisotropic” material

Example of anisotropy: BCC iron

“ Anisotropic ” material Example of anisotropy: BCC iron E (diagonal) = 272 GPa E (edge)

E (diagonal) = 272 GPa

E (edge) = 125 GPa

• Polycrystals

Properties may/may not vary with direction Example: Common steel is polycrystalline. If grains are random isotropic (E ~ 210 GPa) If grains are “textured” anisotropic.

(E ~ 210 GPa) If grains are “textured” anisotropic. random grain orientation “textured” (from rolling)
(E ~ 210 GPa) If grains are “textured” anisotropic. random grain orientation “textured” (from rolling)
(E ~ 210 GPa) If grains are “textured” anisotropic. random grain orientation “textured” (from rolling)

random grain

orientation

“textured”

anisotropic. random grain orientation “textured” (from rolling) Anderson 205-3-19 Most Engineering Materials

(from rolling)

Anderson 205-3-19

orientation “textured” (from rolling) Anderson 205-3-19 Most Engineering Materials are Polycrystals 30µm Low carbon

Most Engineering Materials are Polycrystals

205-3-19 Most Engineering Materials are Polycrystals 30µm Low carbon steel. Each ‘grain’ is itself a single

30µm

Low carbon steel.

Each ‘grain’ is itself a single crystal.

As each is randomly oriented, overall component is not directional.

Crystals typically range from 1 nm to 2 cm ( from a few to 10 8 atomic layers)

Anderson 205-3-18

X-Rays can confirm we have crystals

l d
l
d
Anderson 205-3-18 X-Rays can confirm we have crystals l d q q spacing between planes reflections
q q
q
q

spacing

between

planes

reflections must be in phase to detect signal

extra distance travelled by wave “2”

detected

x-ray

intensity

q q c
q
q c

d=nl /2sinq c

Anderson 205-3-20

Scanning Tunneling Microscopy confirms crystals

Images of atoms in a MoSi 2 coating!

confirms crystals Images of atoms in a MoSi 2 coating! figs from: www.llnl.gov/str/scan.html Anderson 205-3-21

figs from:

www.llnl.gov/str/scan.html

Anderson 205-3-21

Summary-Crystal Structure & Properties

• Atoms may pack in -periodic arrays (crystals) -nonperiodic (amorphous) structures

• Theoretical density can be calculated based on:

-crystal structure -atomic radius

• The ranking of density generally follows -metals: largest -ceramics: intermediate -polymers: smallest -composites: intermediate

• Single crystals: generally anisotropic.

• Polycrystals w/randomly oriented crystals: isotropic

Anderson 205- 3-23

DEMO 1: HEATING AND COOLING

AN IRON WIRE

the same atoms can have more

than one crystal

structure.

the same atoms can have more than one crystal structure. • This demonstrates “ polymorphism ”

• This demonstrates “ polymorphism

Liquid 1536 BCC Stable 1391 longer FCC Stable shorter! 914 longer! BCC Stable magnet falls
Liquid
1536
BCC Stable
1391
longer
FCC Stable
shorter!
914
longer!
BCC Stable
magnet falls off
T c 768
shorter

Anderson 205-3-22

Stable 1391 longer FCC Stable shorter! 914 longer! BCC Stable magnet falls off T c 768