1 Bonding and Structure of Materials

ՕᆺՕᖂᖲඳፖ۞೯֏ՠ࿓ᖂߓ ‫ޗ‬றհ᝶࿨ፖ࿨ዌ
‫ޗ‬றᖲඳࢤᔆ ۶֮壂 ໑Փᒳ඄
Department of Mechanical and Automation

Engineering Da-Yeh University
Mechanical Properties of Materials

Bonding and Structure of Materials
Dr. Wen-Fu Ho
ҁፐำ΢ፐᖱက)ᙁൔ*ϐკ߄ЎӷǴࣁ௲ৣҁΓ
௲Ꮲࣴ‫ز‬ϐЈள٠ୖԵ୯ϣѦӚ‫ޕ‬Ӝ௲ࣽਜ๱
բǴᆛၡၗૻаϷӚࣴ૸཮ፕЎ໣ၗ਑฻౲ӭٰ
ྍǴϣ৒໻‫ٮ‬εယεᏢਠϣ௲ᏢୖԵϐҔǴόჹ
Ѧว߄ǴӧԜჹᙁൔύЇҔ‫ޑ‬բ‫ޣ‬Ǵठ΢࿤ϩ‫ޑ‬
ᖴཀ"
These documents are editing for teaching

illustration only. The author has no intend for
formal publication. We would like to thank all the
cited authors in these Powerpoint files.
1
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Materials Science and Engineering

Materials science deals with basic knowledge about the
internal structure, properties and processing of materials.
Materials engineering deals with the application of
knowledge gained by materials science to convert
materials to products.
Materials Science and
Materials Science Engineering Materials Engineering
Basic Resultant Applied

Knowledge Knowledge Knowledge
of of Structure and of Materials
Materials Properties
Structure of Atoms
ATOM
Basic Unit of an Element
Diameter : 10 ±10 m.
Neutrally Charged
Nucleus Electron Cloud

Diameter : 10 ±14 m Mass : 9.109 x 10 ±28 g
Accounts for almost all mass Charge : -1.602 x 10±9 C
Positive Charge Accounts for all volume
Proton Neutron
Mass : 1.673 x 10 ±24 g Mass : 1.675 x 10 ±24 g
Charge : 1.602 x 10 ±19 C Neutral Charge
2
Electron Structure and Chemical

Activity
Electronegative elements accept electrons during chemical
reaction.
Some elements behave as both electronegative and
electropositive.
Electronegativity is the degree to which the atom attracts
electrons to itself
¾ Measured on a scale of 0 to 4.1
¾ Example : Electronegativity of Fluorine is 4.1
Electronegativity of Sodium is 1.
Na Te N O F
Electro- Electro-
positive 0 negative
K 1 W 2H Se 3 4
The Periodic Table

Columns: Similar Valence Structure
inert gases
give up 1e
give up 2e
accept 2e
accept 1e
give up 3e
Metal
Nonmetal
H He
Li Be Intermediate Ne
O F
Na Mg S Cl Ar
K Ca Sc Se Br Kr
Rb Sr Y Te I Xe
Cs Ba Po At Rn
Fr Ra
Electropositive elements: Electronegative elements:

Readily give up electrons Readily acquire electrons
to become + ions. to become - ions.
3
Atomic and Molecular Bonds

Ionic bonds :
Strong atomic bonds due to transfer of electrons
Covalent bonds :
Large interactive force due to sharing of electrons
Metallic bonds :
Non-directional bonds formed by sharing of electrons
Permanent Dipole bonds :
Weak intermolecular bonds due to attraction between the
ends of permanent dipoles.
Fluctuating Dipole bonds :
Very weak electric dipole bonds due to asymmetric
distribution of electron densities.
Ionic Bonding
Ionic bonding is due to electrostatic force of attraction
between cations and anions.
It can form between metallic and nonmetallic elements.
Electrons are transferred from electropositive to
electronegative atoms
Electropositive Electron Electronegative
Element Transfer Atom
Electrostatic
Cation Attraction
Anion
+ve charge -ve charge
IONIC BOND
4
Ionic Bonding
Occurs between + and ² ions.
Requires electron transfer.
Large difference in electronegativity required.
Example: NaCl ߎឦȉߚߎឦ
Na (metal) Cl (nonmetal)
unstable unstable
electron
Na (cation)
+ - Cl (anion)
stable Coulombic stable
Attraction
৤‫ٷ‬Κ
Ionic Bonding
Electronic donor (metallic) atoms transfer one or more
electrons to an electron acceptor (nonmetallic) atom.
Metal Î Cation; Nonmetal Î Anion
Each cation surrounded as many anions as possible
Packing into crystal structure
Loosely bound electrons of atoms Î tightly held in the
ionic bond
No charge carrier Î poor electrical conductor
Low overall energy state Î Low overall chemical
reactivity
5
Examples: Ionic Bonding

Predominant bonding in Ceramics
NaCl
MgO
H He
2.1 CaF2 -
Li Be O F Ne
1.0 1.5 CsCl 3.5 4.0 -
Na Mg Cl Ar
0.9 1.2 3.0 -
K Ca Ti Cr Fe Ni Zn As Br Kr
0.8 1.0 1.5 1.6 1.8 1.8 1.8 2.0 2.8 -
Rb Sr I Xe
0.8 1.0 2.5 -
Cs Ba At Rn
0.7 0.9 2.2 -
Fr Ra
0.7 0.9
Give up electrons Acquire electrons
Covalent Bonding
Requires shared electrons
Example: CH4
shared electrons
H
C: has 4 valence e, CH4
from carbon atom
needs 4 more
H: has 1 valence e, H C H
needs 1 more
shared electrons
H from hydrogen
atoms
Overlapping Electron Clouds
Electronegativities are comparable.
6
Covalent bond
Share pair of electrons Î covalent bond
Carbon and Silicon (4 covalence electrons)
fall between metal and nonmetal,
Equal tendencies to donate and accept electrons
Stable electron structure:
sharing valence electrons
Carbon with 4 covalent bonds:
stable outer shell of 8 covalent bonds
Covalent bond
Many carbon atoms can be added to the growing
aggregate
Every atom has 4 nearest neighbors shared one bond
each
Form tetrahedron: assembled into an orderly repeating
pattern (crystal)
Structure of diamond and silicon
Diamond: hardest material, covalent bondÎ strong
Particular electronic structure, atomic arrangement and
crystal
Poor electrical conductor
7
Structure of Diamond
Four sp3 orbitals are directed symmetrically toward
corners of regular tetrahedron.
This structure gives high hardness, high bonding strength
(711KJ/mol) and high melting temperature (3550oC).
Carbon Atom Tetrahedral arrangement in diamond
Examples: Covalent Bonding

H2O
column IVA
H2 F2
C(diamond)
H He
2.1
SiC - Cl2
Li Be C O F Ne
1.0 1.5 2.5 2.0 4.0 -
Na Mg Si Cl Ar
0.9 1.2 1.8 3.0 -
K Ca Ti Cr Fe Ni Zn Ga Ge As Br Kr
0.8 1.0 1.5 1.6 1.8 1.8 1.8 1.6 1.8 2.0 2.8 -
Rb Sr Sn I Xe
0.8 1.0 1.8 2.5 -
Cs Ba Pb At Rn
0.7 0.9 1.8 2.2 -
Fr Ra
0.7 0.9 GaAs
8
Examples: Covalent Bonding

In case of F2, O2 and N2, covalent bonding is formed by
sharing p electrons
Fluorine gas (Outer orbital ± 2s2 2p5) share one p electron
to attain noble gas configuration.
F + F F F F F
H Bond Energy=160KJ/mol
Oxygen (Outer orbital - 2s2 2p4) atoms share two p
electrons
O + O O O O=O
Bond Energy=28KJ/mol
Nitrogen (Outer orbital - 2s2 2p3) atoms share three p
electrons
N + N N N N N
HH Bond Energy=54KJ/mol
Metallic Bonding
Arises from a sea of donated valence electrons
(1, 2, or 3 from each atom).
+ + +
+ + +
+ + +
Primary bond for metals and their alloys
9
Metallic bond
Metal atoms: electron donor

Metal: strong, high melting point,
Î Strong metallic bond
Atoms arranged in an orderly, repeating 3-D
pattern
Valence electron migrate btw atoms like a gas
Since outer electrons are shared by many atoms,
metallic bonds are Non-directional
Metallic bond
Metal crystal: positive core, negative electron
circulate
On the average: all the electrical charge
neutralized
Bond strength increase: more tightly packed
Lowest energy: ion core are as close as possible
Nonlocalized bonds within metal crystal: permit
plastic deformation
Electron gas: thermal reactivity and electrical
and thermal conductivity
10
Secondary Bonding
Secondary bonds are due to attractions of electric dipoles
in atoms or molecules.
Dipoles are created when positive and negative charge
centers exist.
Dipole moment=Ӵ =q.d
+q -q q= Electric charge
d = separation distance
There two types of bonds permanent and fluctuating.
Secondary Bonding (ԛભᗖ่)

Arises from interaction between dipoles (ଽཱུ)
Fluctuating dipoles (ᡂ୏ଽཱུ)
asymmetric electron ex: liquid H 2
όჹᆀႝη໦ clouds H 2 H2
+ - secondary + - H H H H
secondary
bonding bonding
Permanent dipoles-molecule induced (҉Φଽཱུ)

secondary
-general case: + - bonding
+ -
secondary
-ex: liquid HCl H Cl bonding H Cl
-ex: polymer seco n
d a ry
bond
ing
11
Hydrogen Bonds
Hydrogen bonds are Dipole-Dipole interaction
between polar bonds containing hydrogen atom.
¾ Example :
In water, dipole is created due to asymmetrical
arrangement of hydrogen atoms.
Attraction between positive oxygen pole and
negative hydrogen pole.
H
105 0
O
Hydrogen
H Bond
Properties From Bonding: Tm

Bond length, r Melting Temperature, Tm
Energy
r
Bond energy, Eo ro
r
Energy smaller Tm
unstretched length
ro larger Tm
r
Eo = Tm is larger if Eo is larger.
³bond energy´
12
Properties From Bonding : D

Coefficient of thermal expansion, D
length,Lo coeff. thermal expansion
unheated, T1
'L 'L
= D(T2 -T1)
heated, T 2 Lo
D ~ symmetry at ro
Energy
unstretched length
ro
r D is larger if Eo is smaller.
Eo
smaller D
Eo larger D
Properties from Bonding: E

Elastic modulus, E cross
sectional
length, Lo Elastic modulus
area Ao
undeformed
'L F 'L
=E
deformed F Ao Lo
E ~ curvature at ro
Energy
unstretched length E is larger if Eo is larger.

ro
r
smaller Elastic Modulus
larger Elastic Modulus
13
Atomic structure
3-D arrangement of atoms or ions in a solid:
important structural features of solid-state bond
Majority of solids: constitutes a crystal
Crystal: solid whose atoms or ions are arranged
in an orderly repeating pattern in 3-D
These patterns allows the atoms to be closely
packed
Number of primary bonds: max.
Energy of aggregate: min.
Atomic structure
Crystal structure represented by repeating

elements or subdivisions of the crystal call
unit cells.
Unit cell: represent whole crystal¶s geometry
Whole crystal: stacking by unit cell
14
The Space Lattice and Unit

Cells
Atoms, arranged in repetitive 3-Dimensional pattern, 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
Crystal Systems and Bravais

Lattice
Only seven different types of unit cells 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
¾ Simple
¾ Body Centered
¾ Face Centered
¾ Base Centered
15
Principal Metallic Crystal

Structures
90% of the metals have either Body Centered Cubic
(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 HCP Structure
Body Centered Cubic (BCC)

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 :-
¾ Chromium (a=0.289 nm)
¾ Iron (a=0.287 nm)
¾ Sodium (a=0.429 nm)
16
Body Centered Cubic (BCC)

Each unit cell has eight 1/8
atom at corners and 1
full atom at the center.
Therefore each unit cell has
(8x1/8 ) + 1 = 2 atoms
Atoms contact each

other at cube diagonal
Therefore, lattice 4 R
constant a =
3
Atomic Packing Factor of BCC

Structure
Volume of atoms in unit cell
Atomic Packing Factor =
Volume of unit cell
atoms volume
4 3
unit cell 2 S( 3a/4)
3 atom
APF =
volume
a3
R unit cell
a
APF for a body-centered cubic structure = 0.68
17
Face Centered Cubic (FCC)

FCC structure is represented as one atom each at the
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 :
¾ Aluminum (a = 0.405)
¾ Gold (a = 0.408)
FCC Crystal Structure (Cont..)

Each unit cell has eight 1/8
atom at corners and six ½
atoms at the center of six
faces.
Therefore each unit cell has
(8 x 1/8)+ (6 x ½) = 4 atoms
Atoms contact each other

across cubic face diagonal
Therefore, lattice 4 R
constant a =
2
18
Atomic Packing Factor of FCC

Structure
Volume of atoms in unit cell
Atomic Packing Factor =
Volume of unit cell
atoms volume
4
unit cell 4 S( 2a/4)3
3 atom
APF =
volume
a a3
unit cell
APF for a face-centered cubic structure = 0.74
Hexagonal Close-Packed
Structure
The HCP structure is represented as an atom at each 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.
A sites
B sites
A sites
19
Hexagonal Close-Packed
Structure
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 has
(2 x 6 x 1/6) + (2 x ½) + 3 = 6 atoms
Examples:-
¾ Zinc (a = 0.2665 nm, c/a = 1.85)
¾ Cobalt (a = 0.2507 nm, c.a = 1.62)
Ideal c/a ratio is 1.633.
Metal
Metallic bonding
Mixture of different metal: alloy
85 % of all metal have one of the crystal
structures (FCC, BCC and HCP).
Face center cubic (FCC): 12 neighbor, closest
packed, 74%
Hexagonal close-packed (HCP): 12 neighbor,
closest packed, 74%
Body-center cubic (BCC): 8 atoms, 68%
20
Ceramics
Ceramics: inorganic compounds with ionic or
covalent bonding
Tightly packed structure
Special requirement for bonding: fourfold
coordination for covalent solid,
Charge neutrality for ionic solids
These requirements: more open and complex
crystal structure
Ceramics-Carbon
Carbon is often included with ceramics
2 crystal structure: Graphite and diamond
Diamond: 4 valence electrons, 4 neighbor,
tetrahedral coordination
When tetrahedral distorted into nearly flat sheet,
carbon atoms in the sheet have a hexagonal
arrangement
Bonding within the sheet (covalent) is much
stronger than the bonding between sheets
21
Carbon Forms
Carbon black ± amorphous ± surface area ca. 1000 m2/g
Diamond (covalent bond)
± tetrahedral carbon
hard ± no good slip planes
brittle ± can cut it
± large diamonds ± jewelry
± small diamonds
often man made - used for
cutting tools and polishing
± diamond films
hard surface coat ± tools, C
medical devices, etc.
Diamond Films
Scanning electron micrograph of a diamond thin film in
which is shown numerous multifaceted microcrystals.
1000x.
22
Carbon Forms - Graphite

layer structure ± aromatic layers
± composed of layers of hexagonally arranged carbon
atoms
± within the layers, each carbon atom is bonded to
three coplanar neighbor atoms by strong covalent
bonds
± weak van der Waal¶s
forces between layers
± planes slide easily,
good lubricant
Properties of Graphite
High strength and good chemical stability at elevated
temperatures and nonoxidizing atmospheres
High thermal conductivity
Low coefficient of thermal expansion
High adsorption of gases
Good machinability
Used as heating elements for electrical furnaces
Metallurgical crucibles, casting molds
High temperature refractories and insulations in rocket
nozzles
Electrodes in batteries
Air purification devices.
23
Physical properties depend on atomic

and electronic structure
Table Relative Properties of Diamond and Graphite
Property Diamond Graphite
Hardness Highest known Very low
Color Colorless Black
Electrical conductivity Low High
Density (g/cm3) 3.51 2.25
Specific heat (cal/gm 1.44 1.98
atm/deg C)
Carbon Forms ±
Fullerenes and Nanotubes
Fullerenes or carbon nanotubes
± wrap the graphite sheet by curving into ball or tube
± Buckminster fullerenes
Like a soccer ball C60 - also C70 + others
24
C60
Another polymorphic form
of carbon was discovered in
1985.
It exits in discrete molecular
form and consists of a
hollow spherical cluster of
sixty carbon atoms; a single
ᅹϤΜ molecule is denoted by C60.
Fullerenes
Consist of 20 hexagons (Ϥᜐ‫ )׎‬and 12 pentagons (ϖᜐ‫)׎‬,
which are arrayed such that no two pentagons share a
common side.
The molecular surface exhibits the symmetry of a soccer ball.
Buckminsterfullerene, named in honor of R. Buckminster
Fuller, who invented the geodesic dome; each C60 is simply
a molecular replica of such a dome, which is often referred
to as ³buckyball´ for short.
25
Carbon Nanotubes
In 1991, S. Ijinma of NEC corp. in Japan
discovered 1.about.30 nm needle during
C60 synthesis by arc-discharge method.
This needle is a hollow tube made of
carbon atoms, referred to as a carbon
nanotube.
Consist of a single sheet of graphite, rolled into a tube, both
ends of which are capped with C60 fullerene hemispheres.
Each nanotube is a single molecule composed of millions of
atoms; the length of this molecule is much greater than its
diameter.
Multiple-walled carbon nanotubes consisting of concerntric
cylinders have also been found to exits.
Carbon Nanotubes
These nanotubes are extremely strong and stiff, and
relatively ductile.
For single-walled nanotubes, tensile strengths range
between 50 and 200 GPa (approximately an order of
magnitude greater than for carbon fibers)
The strongest known material.
Elastic modulus values are on the order of one tetrapascal
(TPa) [1 TPa = 103 GPa]
Single-wall carbon nanotubes have a
tensile strength that is 100 times that of
high-strength steel and about one-sixth
the density of steel.
26
Carbon Nanotubes
This carbon nanotube provides good thermal conductivity,
electric conductivity, physical and mechanical
characteristics, stable chemical characteristics, increased
hardness and elasticity.
Used in many applications, such as field emission display
plane, hydrogen storage media, microprobe, microelectrode,
trace chemical detector, complex material intensifier.
Field emission display should be cheaper to produce and
will have lower power requirements than CRT and liquid
crystal displays.
Microstructure
Less than 10 -4 ͔m: Internal or electronic
structures of atoms occurs at the scale
± (Beyond the resolving power of the most
powerful direct observational tech.)
Around 10 -4 ͔m : detectable by x-ray, filed ion
microscopy, scanning probe microscopy.
10-3 to 102 ͔m: detected by light and electron
microscopy
27
Microstructure
Grain: many small crystals formed initially and
grow until they impinge on each other.
In pure elemental materials, all the crystals have
the same structure and differ in orientation.
Most solids are opaque: no able seen by
transmission microscopy, use metallographic
reflecting microscopy.
Polish surface and grain was revealed by
etching with corrosive medium to attack grain
boundary
The size and shape of grains were revealed.
Microstructure
Grain size: fine grain stronger than coarse

grained materials
Coexistence of two or more phases.
Grains of a given phase have the same
chemical composition and crystal structure
Different phase occur in mixture of different
elements or compounds
28
Microstructure
e.g. Chromium (Cr) atom substitute for iron (Fe)
atom in the FCC crystal lattice to produce
stainless steel.
Solubility limits
exceed the limit Ö second phase form
More Cr were added, second Cr rich phase
precipitates
Many important implant materials are multiple
phase: Cobalt base and titanium base
orthopedic implant
Mechanical Properties of
Materials
29

1 Bonding and Structure of Materials

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ՕᆺՕᖂᖲඳፖ۞೯֏ՠ࿓ᖂߓ ‫ޗ‬றհ᝶࿨ፖ࿨ዌ

‫ޗ‬றᖲඳࢤᔆ ۶֮壂 ໑Փᒳ඄

Department of Mechanical and Automation

Mechanical Properties of Materials

These documents are editing for teaching

Materials Science and Engineering

Basic Resultant Applied

Nucleus Electron Cloud

Electron Structure and Chemical

The Periodic Table

Electropositive elements: Electronegative elements:

Atomic and Molecular Bonds

Examples: Ionic Bonding

Give up electrons Acquire electrons

 Electronegativities are comparable.

Carbon Atom Tetrahedral arrangement in diamond

Examples: Covalent Bonding

Examples: Covalent Bonding

 Metal atoms: electron donor

Dipole moment=Ӵ =q.d

 There two types of bonds permanent and fluctuating.

Secondary Bonding (ԛભᗖ่)

 Permanent dipoles-molecule induced (҉Φଽཱུ)

Properties From Bonding: Tm

Properties From Bonding : D

Properties from Bonding: E

unstretched length E is larger if Eo is larger.

larger Elastic Modulus

 Crystal structure represented by repeating

The Space Lattice and Unit

Crystal Systems and Bravais

Principal Metallic Crystal

BCC Structure FCC Structure HCP Structure

Body Centered Cubic (BCC)

Body Centered Cubic (BCC)

 Atoms contact each

Atomic Packing Factor of BCC

 APF for a body-centered cubic structure = 0.68

Face Centered Cubic (FCC)

FCC Crystal Structure (Cont..)

 Atoms contact each other

Atomic Packing Factor of FCC

 APF for a face-centered cubic structure = 0.74

 Ideal c/a ratio is 1.633.

Carbon Forms - Graphite

Physical properties depend on atomic

 Grain size: fine grain stronger than coarse

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Electronegativities are comparable.

Metal atoms: electron donor

There two types of bonds permanent and fluctuating.

Permanent dipoles-molecule induced (҉Φଽཱུ)

Crystal structure represented by repeating

Atoms contact each

APF for a body-centered cubic structure = 0.68

Atoms contact each other

APF for a face-centered cubic structure = 0.74

Ideal c/a ratio is 1.633.

Grain size: fine grain stronger than coarse