Welcome to Introduction to Engineering

Materials (ENME1EM)

Lecture 3
Atomic and Ionic arrangements

Lectured by
Mr. Anthony Govender
School of Mechanical Engineering, University of KwaZulu-Natal
 Introduction
• In the previous lecture you have learnt about the structure of an atom, which is made
up of protons, neutrons, electrons.
• Atoms are the building blocks of all materials. However, the manner in which atoms
are arranged can differ amongst materials.
• The same material can have different atomic arrangements, depending on the
temperature of the material. A good example is titanium, at room temperature it has a
Hexagonal closed packed HCP structure, and at higher temperatures it experience a
transformation to a body centered cubic structure (BCC). You will learn more about
these types of structures in the lecture slides that follow.
• The arrangement of the atoms in a material significantly affects the properties of the
material, such as density, strength etc.
• In this lecture series, you will learn about the types of atomic/ionic arrangement in the
different material classes.
• We will also cover, techniques used to study the crystal structure of materials, such as
x-ray diffraction, the use of a transmission electron microscope etc.
• This lecture series, will prepare you for the next lecture series, which discusses the
defects/imperfections in atomic arrangements.
Atomic arrangements
• There are 3 types of order of atom or ions, in the different states of matter (such as solid, liquid, and gas state).
1. No order
Materials which have no order, randomly fill up the space in which it is present. A typical example of a gas which has
no order is argon gas (Ar), which is a monatomic gas (gas molecules consists of only 1 atom). Helium and neon are
also examples of monatomic gases.
2. Ordered : Short range order
A material has short range order if a unique arrangement of atoms exist, but this arrangement of atoms is limited to
only the near neighbors of the atom. An example is the water molecule (O-H-O), which consists of two oxygen and a
hydrogen atom. There exists short range order
0
in the molecule of water, as the oxygen atoms are bonded covalently
to the hydrogen atom, at an angle of 104.5 . However, amongst 𝐻2 O molecules in steam there is no order.

3. Ordered : Long range order

• Materials which display long range order, have unique atomic arrangements that extend greater than 100nm in
the material. The atoms or ions of the material are arranged in a repetitive pattern in 3 dimensions. Materials that
have such atomic arrangements are called crystalline materials. Most engineering materials are crystalline, with
some exceptions.
• Some materials consist of just a single crystal, and are known as single crystal materials. Materials that consist of
many crystals are known as polycrystalline materials, where each crystal is referred to as a grain in the material.
The area between grains are known as grain boundaries.
• An application of a single crystal material is silicon, which is a semiconductor material that is used in electronic
applications such as computer chips.
• An uncommon application of a single crystal in metals is in single crystal turbine blades.
Amorphous materials
• A material that only has short range order is referred to as an amorphous material.
• Amorphous materials generally form when the process by which the material was created prevented
the periodic arrangement of atoms in the material. Atoms in a materials generally try to arrange
periodically when formed.
• An example of an amorphous material is silicate glass. Many polymers are also amorphous. It is
formed by melting glass at high temperatures, the molten glass is then cooled on a bath of tin. The
solidification process, results in the silica ions of the glass not been arranged in their regular pattern,
creating an amorphous structure. However crystallization of glass can also be controlled, by unique
processes, to form crystalline glasses.
• Metals are generally crystalline, and can be made amorphous, by heating the metal to high
temperatures and cooling it at very high rates, such as > 106 C/s. This results is the formation of
metallic glasses, as the atoms aren’t given enough time to arrange periodically.
• Thus, amorphous materials can be formed by preventing atoms or ions from moving into there
normal periodic positions. An illustration of the atomic arrangement in crystalline, polycrystalline,
and amorphous materials are illustrated below.
Lattice and unit cells
• A collection of points that are periodically arranged, is called a lattice.
Examples of lattice structures are illustrated on the right. The points are
arranged such that the surroundings of each point is identical. Each point of
the lattice is referred to as a lattice point.
• A division of the lattice that has the characteristics of the lattice, is referred to
as a unit cell. The combination of many unit cells form a lattice.
• In engineering and material science there are 7 types of lattice arrangements,
also called crystal systems. Such as cubic, hexagonal, monoclinic, tetragonal,
orthorhombic, triclinic, rhombohedral, which are presented in the next slides.
• The 7 crystal systems can be expanded into 14 lattice arrangements as shown
in the next slides. These lattices are known as Bravais Lattices.
• In each unit cell, it is an assumption that each lattice point represents a single
atom (a basis of one).
• In some lattices, atoms are located at the center of the unit cell, or on the
faces of the unit cell. Generally, the atoms are located at the corners of the
unit cells.
Bravais Lattices : Cubic crystal system

Simple cubic Body centered cubic Face centered cubic

Bravais Lattices: Tetragonal and hexagonal

Simple tetragonal Body centered tetragonal Hexagonal

Bravais Lattices: Orthorhombic crystal system

Simple Body centered Base centered Face-centered

orthorhombic orthorhombic orthorhombic orthorhombic
Bravais Lattices: Monoclinic, Triclinic and Rhombohedral

Simple Base centered

monoclinic Triclinic Rhombohedral
monoclinic
Lattice parameters
• As one would expect, different materials have different atom sizes, and thus the sizes of the unit
cells will differ even if two materials have the same crystal structure.
• The parameters which define the size and shape of a lattice cell, are the lengths of the sides of the
unit cell, and the angle between the sides of the cell.
• The length of a unit cell is generally expressed in nanometers, or Angstrom units. An Angstrom = 0.1
nm.
• For a simple cubic unit cell, just one length of the unit cell is needed
𝑜
to completely describe it. For a
hexagonal unit cell, two lengths are required and the angle of 120 between the sides of the cell.
• The number of atoms that are present in each unit cell, is important, as it allows for the theoretical
density of a material to be determined. This involves counting the number of atoms in the unit cell.
• In some lattices the lattice points are shared between a number of unit cells. For example, in the
Face Centered cubic (FCC) cell, the atom on the face of the unit cell, is shared equally by the
adjacent unit cell, in the lattice.
• The simple cubic system has 1 atom per a unit cell, the body centered cell has 2 atoms per unit cell,
and the face centered cubic cell has 4 atoms per a unit cell.
• In some directions in the unit cell, atoms are in continuous contact, which are called closed-packed
directions. The closed-packed direction is useful in relating the atomic radius to the lattice
parameters, in a unit cell, as will be shown in an example.
• An indication of how tightly atoms are packed in a unit cell, is the coordination number, and is the
number of atoms touching a particular atom.
Worked examples
• Worked example. Determine the number of atoms in a simple cubic unit cell?
• Solution.
• The simple cubic unit cell has 8 lattice points, with each been located at the
corners of the unit cell. This is illustrated in the figure on the right.
• The atom at each corner is shared amongst 8 unit cells, that surround the atom.
Thus 1/8 of each atom belongs to the unit cell.
• Therefore the atoms per the unit cell = (1/8)(8 corner atoms)= 1 atom.

• Example 2. Determine the number of atoms in a Body centered cubic unit cell.
• The BCC unit cell has 8 corners which has 1/8 of an atom at each corner, plus an
additional atom at the center of the unit cell.
• Thus the number of atoms per the BCC unit cell is 2.
Worked examples
• Determine the relationship between the lattice parameter and the
atomic radius of simple cubic unit cell ?
• Solution.
• As illustrated in the figure on the right, the length of the side of the unit
cell is equal to 2x atomic radius. Thus the lattice parameter (𝑎𝑜 =2r)
Problem 2
• Determine the relationship between the lattice parameter and the
atomic radius in a face centered cubic cell.
• Solution
• The length of the 3 atoms that are in contact, from center to center is
4r, as shown in the diagram on the right, of a FCC unit cell.
• By using the theorem of Pythagoras, it can be shown that 2𝑎𝑜 2 =16 𝑟 2
4𝑟
• Thus 𝑎𝑜 =
2
Packing factor and theoretical density
• The fraction of the volume of a unit cell that is occupied by atoms is called the packing factor. The
packing factor is calculated with the equation below. The packing factor allows for comparisons to
be made between different crystal structures, on how efficiently they are packed.

𝑎𝑡𝑜𝑚𝑠
(𝑛𝑢𝑚𝑏𝑒𝑟 𝑜𝑓 )(𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑒𝑎𝑐ℎ 𝑎𝑡𝑜𝑚)
𝑷𝒂𝒄𝒌𝒊𝒏𝒈 𝒇𝒂𝒄𝒕𝒐𝒓 = 𝑐𝑒𝑙𝑙
(𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 𝑣𝑜𝑙𝑢𝑚𝑒)

• The theoretical density of a material is calculated by the equation below.

𝑎𝑡𝑜𝑚𝑠
(𝑛𝑢𝑚𝑏𝑒𝑟 𝑜𝑓 )(𝑎𝑡𝑜𝑚𝑖𝑐 𝑚𝑎𝑠𝑠)
𝑫𝒆𝒏𝒔𝒊𝒕𝒚 = 𝑐𝑒𝑙𝑙
(𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 𝑣𝑜𝑙𝑢𝑚𝑒)(𝐴𝑣𝑎𝑔𝑎𝑑𝑟𝑜′ 𝑠 𝑛𝑢𝑚𝑏𝑒𝑟)

• The density of a material is important as it allows for different materials to be compared. For
example, when selecting a material for an application.
• The atomic mass of the specific atom is found on the periodic table, and
• Avagadro’s number = 6.02 x 1023 atoms/mol.
Worked examples
Calculate the packing factor of a simple cubic unit cell.
• Solution, The SC cell has 1 atom per unit cell.
𝑎𝑡𝑜𝑚𝑠
(𝑛𝑢𝑚𝑏𝑒𝑟 𝑜𝑓 𝑐𝑒𝑙𝑙 )(𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑒𝑎𝑐ℎ 𝑎𝑡𝑜𝑚)
• Therefore packing factor =
(𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 𝑣𝑜𝑙𝑢𝑚𝑒)

• = (1)x(4/3)(π)(𝑟 3 )/𝑎𝑜3 , however it was shown that 𝑎0 = 2𝑟, in the lecture.

• Thus packing factor of SC unit cell = 0.52

Problem 2. Determine the theoretical density of iron/Fe which has a body centered cubic structure.
𝑎𝑡𝑜𝑚𝑠
(𝑛𝑢𝑚𝑏𝑒𝑟 𝑜𝑓 𝑐𝑒𝑙𝑙 )(𝑎𝑡𝑜𝑚𝑖𝑐 𝑚𝑎𝑠𝑠)
• 𝑫𝒆𝒏𝒔𝒊𝒕𝒚 =
(𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 𝑣𝑜𝑙𝑢𝑚𝑒)(𝐴𝑣𝑎𝑔𝑎𝑑𝑟𝑜′ 𝑠 𝑛𝑢𝑚𝑏𝑒𝑟)
• The BCC lattice has 2 atoms per unit cell. Iron has an atomic mass of 55, 84 g/mol, and the lattice
parameter of BCC iron is 0.287 nm.
(2)(55.84)
• Thus density of iron = = 7.86 g/𝑐𝑚3
(0.287𝑥10−9 )3 (6.02𝑥1023 )
Hexagonal close-packed (HCP) structure
• The HCP structure is a special form of the hexagonal structure, and 3 additional atoms are located
within the structure. The hexagonal structure is shown on the lower left image, and the HCP structure
is illustrated on the lower right image.
• The HCP is a highly efficient packing system, with a packing factor of 0.74.
• It is also very common in metals such as titanium, magnesium, zinc, cobalt.
• As mentioned in earlier slides, that the crystal structure of a material can change with conditions such
as temperature. Materials that have the characteristic of having more than one crystal structure are
known as allotropic materials.
• For example iron has a BCC structure at low temperatures, however when heated to high
temperatures, iron changes to FCC structure.