MATERIALS SCIENCE AND

ENGINEERING: L3

Presenter: Mr. Thapelo Shomana Date: October 8th, 2021

Teaching Instructor, CMME Venue: BIUST Auditorium
 Previously

So far, you have covered the relationship between;

structure, properties, processing and performance of a
material with respect to Materials Science a n d Engineering.

The processing determines

the structure, which in
turn determine the
properties and the
performance depends on
the properties of the
material
 Atomic Structure and Interatomic Bonding

Learning Outcomes:

• Explain the structures of atoms in relation to electronic

configuration.
• Explain how electronic configuration influence
interatomic/molecular bonding.
• Comprehend the properties of materials as a function of
interatomic bonding.
 Atomic Structure

• Atom: Nucleus (protons and neutrons, 1.67x10 -27 kg)

Electrons, 9.11x10 -31 kg

• atomic number (Z) = # of protons in nucleus of atom

= # of electrons in neutral species

• Atomic mass (A) = # protons + neutrons

• atomic mass unit =amu = 1/12 mass of 12C

• Atomic wt = wt of 6.022 x 1023 molecules or atoms
1 amu/atom = 1 g/mol
e.g. Atomic weight of Fe = 55.85 g/mol.
 Bohr Atomic Model

• Electrons are assumed to revolve around the atomic nucleus.

• This happens in discreet orbitals.
• Electrons energies are quantized (they can have only specific
values).
• Electrons can move from original energy level to another.
• Movement is s.t.: Absorption of energy as it moves to higher energy
level and emission of energy as it moves to the lower energy level.
 Quantum Numbers

Table. 2.1, Calliser & Rethwisch 8e.

• Shells are specified by First (principal) QNs, which relate to electron

distance from the nucleus.
• 2nd QNs (subshell, l) relate to the shape of the electron subshell.
• 3rd QN (ml) represent the number of energy states
• 4th QN (ms) refers to the spin moment for which 2 values are possible
(+1/2, -1/2)
Electron Energy States

• The smaller the n, the smaller the

energy level.
• Within each shell, the subshell
energy increases with the value of
l.
• There maybe an overlap in energy
state in one shell with energy state
in the adjacent shell, esp. for d
and f states.
 Electron Configuration

Pauli Exclusion Principle states:

• Each electron state can hold no more than 2 electrons in opposite spins.
• Thus:
o s subshell can hold 2 electrons
o p subshell can hold 6 electrons
o d subshell can hold 10 electrons
o f subshell can hold 14 electrons

• However, not all available states are to be filled.

• The lowest energy state is filled first, with 2 electrons per state.
 Electron Configuration

Na: Atomic Number = 11

Electronic configuration = 1s2 2s22p6 3s1
 Electron Configuration

• Most elements: Electron configurations not stable.

Element Atomic # Electron configuration Valence Electrons
Hydrogen 1 1s 1
Helium 2 1s 2 (stable) • They are found on the
Lithium 3 1s 2 2s 1 outer shell
Beryllium 4 1s 2 2s 2
• They participate in
Boron 5 1s 2 2s 2 2p 1
Carbon bonding
6 1s 2 2s 2 2p 2
... ... • They influence physical
Neon 10 1s 2 2s 2 2p 6 (stable) and chemical properties
Sodium 11 1s 2 2s 2 2p 6 3s 1 of solids
Magnesium 12 1s 2 2s 2 2p 6 3s 2
Aluminum 13 1s 2 2s 2 2p 6 3s 2 3p 1
... ...
Argon 18 1s 2 2s 2 2p 6 3s 2 3p 6 (stable)
... ... ...
Krypton 36 1s 2 2s 2 2p 6 3s 2 3p 6 3d 10 4s 2 4p 6 (stable)
• Why not stable? Valence (outer) shell usually not
completely filled.
 Atomic Bonding

• How do 2 isolated atoms behave when brought together

from infinite separation??

➢ Attraction, FA: Depends on type of bonding

➢ Repulsive, FR: Depends on electrons interaction

• Magnitude of the forces = f(r, interatomic distance)

• Net force: FN = FA + FR
• When, FN = 0 then equilibrium exist and r = r0
Atomic Bonding

𝐸 = න 𝐹𝑑𝑟

𝑟
𝐸𝑁 = න 𝐹𝑁 𝑑𝑟
∞

𝑟 𝑟
𝐸𝑁 = න 𝐹𝐴 𝑑𝑟 + න 𝐹𝑅 𝑑𝑟
∞ ∞

𝐸𝑁 = 𝐸𝐴 + 𝐸𝑅
 Atomic Bonding

At r0, E0:
• Implies energy at this minimum point
• It is the energy required to separate these 2 atoms to an infinite
separation.

o Material properties depend on E0, shape of the curve and bonding type.
o E.g. material with high melting point implies high bonding energy
 Atomic Bonding

Primary Bonding (Ionic, Covalent, Metallic):

• Each type of bond involves valency electrons

• The nature of the bond is a function of the structure
of constituting atoms
• Bonding comes from a tendency to want to fill the
outermost electron shell
 Ionic Bonding

Ionization
Process metal atom + nonmetal atom

donates accepts
electrons electrons

Dissimilar electronegativities
ex: MgO Mg 1s2 2s2 2p6 3s2 O 1s2 2s2 2p4
[Ne] 3s2

Mg2+ 1s2 2s2 2p6 O2- 1s2 2s2 2p6

[Ne] [Ne]
 Ionic Bonding
• Occurs between + and - ions.
• Requires electron transfer.
• Large difference in electronegativity required.
• Example: NaCl

Na (metal) Cl (nonmetal)
unstable unstable
electron

Na (cation) + - Cl (anion)
stable Coulombic stable
Attraction
 Covalent Bonding

• Similar electronegativities  share electrons

• Bonds involve valence electrons – normally s and p
orbitals are involved
• Example: H 2
H2

Each H: has 1 valence e-,

needs 1 more
H H
Electronegativities
are the same.
shared 1s electron shared 1s electron
from 1st hydrogen from 2nd hydrogen
atom atom

Fig. 2.12, Calliser & Rethwisch 5e.

 Metallic Bonding

• Electrons delocalized to form an “electron cloud”

• Ion cores have net positive

charge, equal in magnitude
to the total valence electron
charge per atom.
• The sea of electrons shield
the ion cores from the
repulsive forces.

Fig. 2.19, Callister & Rethwisch 5e.

 Properties Related to Bonding

As part of your tutorial, you are to list as many materials

as possible and discuss how their properties is influenced
by either bond energy, energy curve and/or bonding
type.
10 MINUTES
BREAK
 Structure of Crystalline Solids

Learning Outcomes:
• Draw unit cells for SCC, BCC and FCC
• Derive relationships between unit cell length and atomic
radius for crystals systems above.
• Compute atomic packing factors for crystals systems
above.
• Compute the densities for metals having BCC and FCC
crystal structures, given their unit cell dimensions.
 Materials and Atomic Arrangements

Crystalline materials...
• Atoms arranged in periodic, 3D arrays
• Long range order exists
• Typical of
• Metals
Crystalline SiO2
• Many ceramics Adapted from Fig. 3.40(a),
• Some polymer Callister & Rethwisch 5e.

Non-crystalline materials... Si Oxygen

• Atoms have no regular/systematic

arrangement
• Mostly polymers
• Occurs for
• Complex structures
• Rapid cooling through Noncrystalline SiO2
freezing temperature Adapted from Fig. 3.40(b),
Callister & Rethwisch 5e.
• Sometimes called “amorphous”
 Structure of Materials

Motivation
Many of the properties of materials (especially mechanical) are determined
by the arrangement of the constituent atoms.
➢ This arrangement is called the material’s crystal structure.

An important distinction!

Atomic structure relates to the number of protons and neutrons in the nucleus
of an atom, as well as the number and probability distributions of the
constituent electrons.

On the other hand,

Crystal structure pertains to the arrangement of atoms in the crystalline

solid material.
 Atomic Hard Sphere Model

Atomic hard sphere model

When crystalline structure are described, atoms (or ions) are
thought as being solid spheres having well defined diameters.

Important definitions
➢ Lattice: a 3-dimensional array of points that coincides with
atomic sphere centers.
➢ Unit cell: a small repeating entity representing the symmetry
of a crystal structure.
➢ Coordination number, CN: the number of nearest-neighbor
atoms surrounding each atom in a crystal structure.
➢ Atomic packing factor, APF: the volume fraction of atomic
spheres in a unit cell.
➢ d-spacing: the distance between lattice planes.
 Metallic Crystalline Structure

Atomic Packing
➢ Dense atomic packing for crystal structures.

➢ Reason for dense packing:

➢ The bonds between metal atoms are non-
directional, i.e. the magnitude of the bond is equal in
all directions.
➢ The nearest-neighbor distances tend to be small
in order to lower bond energy.
➢ High degree of shielding (of ion cores) provided
by free electron cloud.

The crystal structures of metals are much simpler

compared to ceramics and polymers.

We will examine such structures for metals ….

 Simple Cubic Crystal (SCC) Structure

• Centers of atoms located at the eight corners of a cube.

• Rare due to low packing density (only Po has this structure)
• Close-packed directions are cube edges.

• Coordination # = 6
(# nearest neighbors)
 Atomic Packing Factor (APF) for SCC
structure

• APF for the Simple cubic structure = 0.52

a
R = 0.5a

close-packed directions

Unit cell contains 1 atom volume

= 8 x 1/8 = 1 atom/unit cell atoms atom
4
unit cell 1 π (0.5a) 3
3
APF = = 0.52
a3 volume
unit cell
 Body-Centered Cubic (BCC) Structure

• Atoms located at 8 cube corners with a single atom at cube center.

-Note: All atoms are identical; the center atom is shaded differently for
ease of viewing.
Examples: Cr, W, Fe (α), Ta, Mo, etc.
• Coordination # = 8

Adapted from Fig. 3.2, Callister & Rethwisch 5e.

Unit cell contains 1atom

= 2 atoms/unit cell
 APF for BCC structure

• APF for the body-centered cubic structure = 0.68

4R = 3a

a
R a
2a
For close-packed directions,
relationship between a and R
is given by: volume
atoms 4 atom
unit cell 2 π ( 3a/4 )3
APF = 3
volume a3
unit cell
 Face-Centered Cubic (FCC) Structure

• Atoms located at 8 cube corners and at the centers of the 6 faces.

-Note: All atoms are identical; the face-centered atoms are shaded
differently for ease of viewing.
Examples: Al, Cu, Au, Pb, Ni, Pt, Ag, etc.

• Coordination # = 12

Unit cell contains 1atom

= 4 atoms/unit cell Adapted from Fig. 3.1, Callister & Rethwisch 5e.
 APF for FCC structure

• APF for the face-centered cubic structure = 0.74

2a

For close-packed directions,

relationship between a and R
volume
is given by: atoms
4
π ( 2 a/4 ) 3 atom
unit cell 4
3
APF = = 0.74
a3 volume

unit cell
 Theoretical Density for Metals, ρ

Mass of Atoms in Unit Cell (nA / NA )

Density = ρ = =
Total Volume of Unit Cell VC

nA
ρ =
VC N A

where n = number of atoms/unit cell

A = atomic weight
VC = Volume of unit cell = a3 for cubic
N A = Avogadro’s number = 6.022 x 1023 atoms/mol
 Theoretical Density Computation for
Chromium

Cr has BCC crystal structure

A = 52.00 g/mol a = 4R/ 3 = 0.2887 nm
R = 0.125 nm VC = a3 = 2.406 x 10-23 cm3
n = 2 atoms/unit cell
R
a
atoms
g
unit cell mol
n A 2 52.00
ρ= = = 7.19 g/cm 3
VC N A 2.406 x 10-23 6.022 x 1023 atoms
volume mol
unit cell ρ actual = 7.18 g/cm3
 NEXT WEEK

• Polymer structure
• Crystal Systems
• Crystallographic points, directions and planes
• Miller indices
Tutorial
For more information contact:

Mr. Thapelo Shomana

Faculty of Engineering
CMME

Tel: (+267) 4931839

E-mail: shomanat@biust.ac.bw