EYPME1A

ATOMIC STRUCTURE, BONDING AND

CRYSTALLOGRAPHIC STRUCTURE

Metallurgical Engineering DI0850/DE0850

(Diploma Metallurgy)

Lecturer: Ms. Baloyi N/Ms. Mathebula C

www.vut.ac.za

2024 – 1st Semester 1

 www.vut.ac.za

CONTENT

1. INTRODUCTION
2. CLASSIFICATION OF ELEMENTS
3. ATOMIC BONDING
4. CRYSTALLOGRAPHY
5. MILLER INDICES

The contents of this presentation is confidential. ©VUT

3
 INTRODUCTION

• Materials have different physical and mechanical properties.

• Some materials are hard, and some are soft. Some are brittle while others are ductile.
Some materials can withstand temperature while others cannot.

• The reason for these differences between various materials is strongly related to the
atomic structure; the way the atoms are arranged within the materials. It is also related
to the interactions that exist among the constituent atoms or molecules.

• The understanding of the atomic structure of materials allows us to predict and evaluate
their properties.

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 CLASSIFICATION OF ELEMENTS
• The chemical elements may be roughly classified into three groups, metals, metalloids, and
nonmetals.
• Elements considered to be metals are distinguished by several characteristic properties:
i. in the solid state they exist in the form of crystals;
ii. they have relatively high thermal and electrical conductivity;
iii. they have the ability to be deformed plastically;
iv. they have relatively high reflectivity of light (metallic luster).
• The metals are on the left side of the periodic table and constitute about three fourths of the
elements (see periodic table)
• Metalloids resemble metals in some respects and nonmetals in others.
• Generally, they have some conductivity but little or no plasticity. Examples of metalloids are
carbon, boron, and silicon.
• The remaining elements are known as nonmetals This includes the inert gases, the elements
in Group VIIA, and N, O, P, and S.

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6
 CLASSIFICATION OF ELEMENTS
• The science of metallurgy, closely related parts to mechanical properties and engineering
design of applicable metals.

• Therefore, the basic mechanical properties must be explained from an atomic theory of
metals.
• As you see the mirror surface of the polished sample, what you observe is the macroscopic
part of that metal.

• The internal structure is, however, a place of ceaseless activity.

• Electrons dash from end to end at immense speeds.

Figure 2: Mounted and polished samples

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 CLASSIFICATION OF ELEMENTS

• All matter, in any form ( liquid, or solid) consists of small atoms so small that it would take a
stack of approximately 500 000 atoms to equal the thickness of a piece of paper.
• As known all matter is built by atoms this include metals.
• The atoms themselves also move and exchange places, even when the metal is completely
solid.
• Changes of temperature can cause the atoms to rearrange themselves suddenly into a
radically different pattern of organization.
• An important reason to have an understanding of interatomic bonding in solids is that, in
some instances, the type of bond allows us to explain a material’s properties.
• This part of the module will focus on atomic structure, electron configurations in atoms and
the periodic table, also the various types of primary and secondary interatomic bonds that
hold together the atoms comprising a solid.
• From the periodic table, metals account to almost three quarters of the elements. And
metals are built of atoms.

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 CLASSIFICATION OF ELEMENTS

• Atoms consist of nucleus which is composed of both protons and neutrons with moving
electrons which are electrically charged. This charge gives the negative and positive charge
for electron and protons/neutrons respectively.
• Electrons are electrostatically attracted to protons. A nucleus of charge +Ze attracts -Ze
electrons to itself to form an electrostatically neutral atom and it is in this way that the atomic
number determines the chemical individuality of an atom.
Figure 3: Atom illustration

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• The weight of the atom is characterized by
the number of proton/neutrons and electrons.

• The mass of the proton equaling that on the

neutron 1.67 X 10²⁷ kg) and that of the
electron being 9.11 X 10ˉ³¹ kg showing that
the electron weigh less than the proton and
the neutron.

• A complete or balance/neutral atom the

atomic number equals that of the number of
electrons. This number is as it appears on the
periodic table.

Figure 4: element with periodic table numbers

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 EXAMPLE 1

i. The theoretical amu of carbon is made by nucleus:

• 6 electrons which is the atomic number;
• Meaning 6 protons and 6 neutrons.

6 (amu) protons + 6 (amu) neutrons = 12amu

ii. The theoretical amu of calcium is made by nucleus:

• 20 electrons which is the atomic number;
• Meaning 20 protons and 20 neutrons.

20 (amu) protons + 20 (amu) neutrons = 40amu

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 Isotopes

• It is possible for the nucleus of an element to have more or less than the normal number of
neutrons.

• Sometimes an element might contain various atomic weight. Therefore this atoms of
varying atomic weight are called the isotopes of the element.

• Hydrogen, for example, is a mixture of three isotopes

➢ Most of its atoms contain one proton, but a few contain one proton and one neutron, and
still fewer contain one proton and two neutrons.
➢ The double weight form of hydrogen is known as deuterium, the prime constituent of
heavy water.
➢ The triple weight form is known as tritium In ordinary hydrogen these masses of one, two,
and three are mixed in such proportions as to give an average atomic weight of 1.008.

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 Isotopes conti…..

Figure 5: atom illustration

• While the atomic mass of the atoms
is expressed as the sum of all the
number of protons and neutrons in
the nucleus.
• NB: same atom with variable
neutrons
• An atom can, however, exist with
either fewer or more electrons than
its atomic number requires.

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 Isotopes conti…..

Figure 6: Isotopes
E.g
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 EXAMPLE 2
i. If an element has isotopes, each will contribute to the total amu:
• 12 amu will be the 1st
• 13 amu will be the 2nd
• Depending on the percentage distribution each will contribute as:
12 (%fraction) + 13(%fraction) [for carbon 12 = 99% and 13=1%]
amu C = 12*0.99 + 13*0.01= 12.01amu as seen from the periodic table

ii. Fe amu:
• 56 amu the 1st at 91.75% Fe electrons = 26
• 54 amu the 2nd at 5.84% Theoretical mass=
• 57 amu the 3rd at 2.12% 26 protons + 26 electrons = 54 amu
• 58 amu the 4th at 0.28% Which is the 2 isotope
nd

Periodic table amu=

56*0.9175+54*0.584+57*0.0212+58*0.0028
= 55.90 amu
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 EXERCISE 1

1. Show by calculation the contribution of isotopes to the atomic mass unit (amu) of :
a. Sulfur
b. Nickel
c. Zinc

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CRYSTALLOGRAPHIC STRUCTURE

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 CONTENT

• INTRODUCTION
• CRYSTAL STRUCTURE
• UNIT CELL
• POLYMORPHISM AND ALLOTROPY
• ATOMIC PACKING FACTOR AND DENSITY
• STACKING SEQUENCE
• MILLER INDICES AND PLANES
• X-RAY DIFFRACTION

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 CRYSTAL STRUCTURE

• All solid materials are made of atoms/molecules, which are arranged in specific order in
some materials, called crystalline solids. Otherwise non crystalline or amorphous solids.

• Groups of atoms/molecules specifically arranged crystal.

• Lattice is used to represent a three-dimensional periodic array of points coinciding with

atom positions.

• Unit cell is smallest repeatable entity that can be used to completely represent a crystal
structure It is the building block of crystal structure.

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 CRYSTAL STRUCTURE

• In each bonding strategy it is denoted that atoms attract each other to form a crystal
structure.
• This is a shape that the bonding lead the atoms to form. Therefore this shape define
different anatomy of material as they are applied in real life.
• E.g

Figure 1: Metallic bonding

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CRYSTAL STRUCTURE

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 CRYSTAL STRUCTURE

• Materials fall into two different categories.

• First are the Crystalline materials: where the atoms pack in dense, periodic 3D array. For
example, all metals, many ceramics and some polymers fall into this category.

• Shown in previous slide is an example of crystalline silicon dioxide. Note that each
silicon atom is surrounded by three oxygen atoms in a dense, periodic array.

• For Non-crystalline materials: the atoms have no periodic packing. This occurs for
complex structures and under conditions of rapid cooling. Sometimes the term
amorphous is used as a substitute for non crystalline.

• In the second example shown in previous slide, for non crystalline silicon dioxide, each
silicon atom is still surrounded by three oxygen atoms, but this time in a random manner.

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 UNIT CELL

It is characterized by:

• Type of atom and their radii, R.

• Cell dimensions, a and c (for hexagonal structures).
• Number of atoms per unit cell, n.
• Coordination number (CN) - closest neighbors to an atom.
• Atomic packing factor, APF.

Most common unit cells Face centered cubic, Body centered cubic and
Hexagonal.

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24
 ATOMIC PACKING FACTOR
• Another important characteristic of crystal structure is the Atomic Packing Factor. The
atomic packing factor gives you the density, or how close the packing of the atoms is
in the crystal. The packing factor is defined as the volume of the atoms in the unit cell,
divided by the volume of unit cell.

• To determine the atomic packing factor, we need to know the dimensions of the unit
cell, and the number of complete atoms within the unit cell.

• For the simple cubic structure, the atomic packing factor is given by the number of
atoms within the unit cell, which is one, multiplied by the volume of each atom. As we
are modelling the atoms as hard spheres, this is just the usual equation for volume of
a sphere, where the radius is the atomic radius. These are then divided by the total
volume of the unit cell.

• For a simple cubic structure, this comes out to be 0.52, which is relatively low.

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Stacking sequence: https://www.youtube.com/watch?v=LO9ya-x5DaU
https://www.youtube.com/watch?v=nXIoOOa7JDI

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• Unit cell volume and Packing density

• Atomic packing factor

Volume of atoms in a unit cell

APF =
Volume if unit cell

• Theoretical density

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 THEORETICAL DENSITY

• Using the unit cell, we can also

calculate the theoretical density of
materials. The basic equation for the
density is the mass of the atoms in the
unit cell, divided by the total volume of
the unit cell.

• To determine the mass of the atoms in

the unit cell, we take the number of
atoms in the cell, divided by Avogadro's
number to obtain the moles per unit
cell, and multiply by the atomic weight.

• We then divide this by the volume of the

unit cell.

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 Example 1
The unit cell of Cr metal is cubic and contains 2 atoms, if the density of Cr
= 7.19 mg/m³ ; determine the dimension of Cr unit cell.

Solution:

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 Example 2
The atomic packing factor of Magnesium, like that of hcp, is 0.74. What is
the volume of magnesium’s unit cell and the volume of the atoms? Density
= 1.74 g/cm³ ; AMU = 23.41 amu.

You can use two approaches:

• Since the APF = 0.74, calculate the volume of the six atoms per unit
cell, then that of the atoms.

• Since ρ = m/V, calculate the mass of six atoms per unit cell, then the
volume per unit cell, then that of the atoms.

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 Example 3
Copper has an FCC metal structure with an atom radius of 0.1278nm. Calculate
the density and check the value with the density listed in the periodic table.

Solution:

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 ASSIGNMENT

1. Prove the number of atoms in HCP and SC

2. Calculate the atomic packing factor of HCP and that of SC

3. Determine theoretical density of:

a. Mo
b. Al
c. Ti

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 REFERENCES

1. Callister, 7th edition. Materials Science and Engineering: An Introduction.

2. Donald R. Askeland, 6th edition. The Science and Engineering of
Materials.

THANK YOU

A ndrie s P ot g ie t e r Blv d. Vande rbijlpark , 1900, Sout h Africa | T 098 008 8900 | E e nquirie s @ v ut . a c. z a
 www.vut.ac.za

TO BE CONTINUED…