Introduction and foundation of material science 2015

ATOMIC STRUCTURE

An atom is composed of a nucleus surrounded by electrons. The nucleus contains neutrons

and positively charged protons and carries a net positive charge.

Figure 1 Atomic structure

The negatively charged electrons are held to the nucleus by an electrostatic attraction. The
electric charge q carried by the electron and proton is 1.6 1019 (C) . The atomic number
of an element is equal to the number of protons in each atom. E.g iron has 26 protons, has an
atomic number of 26. The number of protons is equal to the number of electrons.

Table 1 Mass of proton neutrons and electrons

The Periodic table

The periodic table contains valuable information about specific element and can also help
identify trends in atomic size, melting point, chemical reactivity and other properties.

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 Introduction and foundation of material science 2015

Figure 2 Periodic table of elements.

Columns refer to the number of electrons in the outermost shell.

1. In engineering we are mostly concerned with polymers(primarily based on carbon

which appears in Group 4B )
2. Ceramics (typically based on combination of many elements appearing in Group 1
through 5B and such elements such as oxygen, carbon, nitrogen.
3. Metallic materials (typically based on elements in Group 1,2 and transition elements
5.

ATOMIC BONDING

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 Introduction and foundation of material science 2015

There are four important mechanisms by which atoms are bonded in engineered materials

1. Metallic bonds;
2. Covalent bonds; These are relatively strong and are known as primary bonds
3. Ionic bonds;

Relatively weaker and known as secondary bonds

4. Van der Waals bonds;

The Metallic Bond

The metallic element has electropositive atoms that donate their valence electrons to form a
sea of electrons surrounding the atoms.

Aluminium for example gives up three valence electrons leaving behind a core consisting of
the nucleus of inner electrons. Since three negatively charge electrons are missing from the
core it has a positive charge of three. The valence electrons move freely within the electron
sea and become associated with several atoms cores. The positively charged ions core is held
together by mutual attraction to the electrons thus producing a strong metallic bond.

Because their valence electrons are not fixed in any one position most pure metals are good
electrical conductors. Under the influence of an applied voltage the valence electrons move
causing the current to flow if the circuit is complete.

Covalent Bond

Materials with covalent bonding are characterized by bonds that are formed by sharing of
valence electrons among two or more atoms e.g silicon atoms which has a valence of four
obtains eight electrons in its outer most energy shell by sharing its valence electrons with four
surrounding silicon atoms.each instance of sharing represents one covalent Bond.inorder for
the covalent bond to be formed the silicon atoms must be arranged so the bonds have a fixed
directional relationship with one another.A directional relationship is formed when the bonds
between the atoms in a covalently bonded material form specific angle depending on the
material

Covalent Bonds are very strong ,as a result covalently bonded materials are very strong and
hard e.g diamond, silicon carbide, silicon nitride and boron carbide. These materials also

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exhibit very high melting points ,which means they could be useful for high temperature
applications.

Materials have limited ductility due to the bonds being directional

The electrical conductivity of many covalent bonds is not very high since the valence
electrons are locked in bonds between atoms and are not readily available for conduction

We cannot simply predict whether or not a material will be high or low strength ductile or
brittle simply based on the nature of the bonding we need additional information on the
atomic ,microstructure ,macrostructure of the material; however the nature of the bonding
does point to a trend for materials with certain types of bonding and chemical composition.

Ionic Bond

When more than one type of atom is present in a material ,one atom may donate its valence
electron to a different atom,filling the outer shell of the second atom.Both atoms now have
filled (or emptied) outer energy levels both have acquired an electric charge and behave as
ions. The atom that contributes the electron is left with a net positive charge is called a
cation,while the atom that accepts the electron acquires a negative charge and is called an
anion.The oppositely charged ions are then attracted to one another and produce the ionic

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 Introduction and foundation of material science 2015

Crystal structures

Important properties depend on the geometrical atomic arrangement and also on the
interaction that exist among them.

A crystalline material is one in which the atoms or ions are situated in a repeating or periodic
array. All metals, many ceramics and certain polymers form crystalline structures

Lattice- 3D array.

Face centred cube (FCC)

Atoms located at each of the corners of all the cube faces. It is

called the face cantered cubic (FCC) e.g. copper, Aluminium,
Silver and Gold. The cube length a and atomic radius R and related
through.

a=2R2

For each corner atom is shared among 8 unit cells face centered atom belong to only two
1 1
8 +(2 6)=4
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a total of 4 atoms may be assigned to each unit cell

Atomic Packing Factor (APF)

packing fraction is the fraction of volume in a crystal structure that is occupied by

constituent particles

APF =

For FCC the atomic packing factor is 0.74

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 Introduction and foundation of material science 2015

Body Centred Cube (BCC)

Atoms located at the eight corners and one atom at the centre

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a=

e.g Chrome,Fer,Tungsten

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two atoms ( 8 8) + 1 = 2

APF =0.68

HCP

The top and the bottom faces of the unit consist of six atoms form regular hexagon and
surrounded a single atom in the centre, equivalent of six atoms is contained in each cell one
sixth of each.

Atomic Density

A knowledge of the crystal structure of a metallic solid permits computation of it theoretical

density
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 Introduction and foundation of material science 2015

n: number of atoms associated with unit cell

A: Atomic weight

Vc: volume of unit cell

NA : Avogradro number

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 Introduction and foundation of material science 2015

Defects

There is no such thing as a perfect crystal.Many of the important properties of materials are
due to the presence of imperfections.

Types of Defects

Point defects

Linear defects

Planar defects

Volume defects

Point defects

Vacancy a lattice position that is vacant because the atom is missing

Interstitial an atom that occupies a place outside the normal lattice position.It many be the
same type of atom as the others (self-interstitial).It may be the same type of atom as the
others (self interstial) or an impurity interstitial atom.

Impurities

Impurities are atoms which are different from the host

All real solids are impure.

May be intentional e.g steel is a mixture of iron and carbon

Alloys -deliberate mixture of metals

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Example sterling silver is 92.5% silver-7.5% copper alloy.Stronger than pure silver.

Linear Defects(Dislocations)

Are one dimensional defects around which atoms are misaligned

Edge dislocations

Extra half plane of atoms inserted in a crystal structure

perpendicular to dislocation

Screw dislocation

Spiral planar ramp resulting from shear deformation parallel

to the dislocation line

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 Introduction and foundation of material science 2015

Interfacial defects

twi dimensional boundaries separate crystal structures and crystallographic orientation

Grain boundaries

Are boundaries between crystals

Are produced by the solidification process

Have a changed in crstal

Bulk or volume defects this include pore cracks and inclusions

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 Introduction and foundation of material science 2015

DIFFUSION

Many reactions and processes that are important in the treatment of materials rely on the
transfer of mass either within a specific solid or from a liquid, a gas or another solid phase.
This is diffusion, the phenomenon of material transport by atomic motion.

Demonstration of Diffusion

The mechanism of diffusion can be demonstrated by considering a diffusion couple. A

diffusion couple is formed by joining bars of two different materials, in this case, copper
(Cu) and nickel (Ni) is considered.

1. The couple is heated to high temperatures for a period of time (below melting point) and
cooled at room temperature.

2. Chemical analysis will show pure copper and pure nickel on the left and right respectively,
separated by a copper-nickel alloy.

3. This shows that copper atoms have diffused into the nickel and the nickel atoms have
diffused into the copper.

4. This process whereby atoms of one metal diffuse into another is termed inter-diffusion or
impurity diffusion.

5. Diffusion also occurs in pure metals, this is termed self-diffusion.

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 Introduction and foundation of material science 2015

Diffusion Mechanism

For atoms to move, two conditions must be met.

1) There must be an empty adjacent site

2) The atoms must have enough energy to break the bonds with its neighbour atoms-
vibrational energy through temperature increase.

Vacancy Diffusion

1) This mechanism involves the interchange of an atom from a normal lattice position to an
adjacent vacant site.

2) Atoms move in one direction corresponding to the vacancy moving in the opposite
direction.

3) This process is not possible without vacancies and the more vacancies the higher the
chances of vacancy diffusion.

Interstitial Diffusion

1) Small impurity atoms diffuse through the interstices of the parent metal.

2) This method of diffusion takes place faster because the impurities are smaller and are
more mobile.

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Steady State Diffusion

1) Diffusion is a time dependent process.

2) The rate of diffusion or the rate of mass transfer is express as diffusion flux and it is
denoted by J.

3) It is given by J= (atom/m2s) or(kg/m2s)

M is the mass or no of atoms diffusion through a specimen

A is the cross sectional area perpendicular to the direction of flux

t is the diffusion time

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 Introduction and foundation of material science 2015

For steady state diffusion of atoms of a gas through a plate of metal to occur, the
concentration (pressure) of the diffusion species on both surface must be held constant.

Ficks First Law

Ficks first law of diffusion state that for steady state diffusion condition, the net flow of
atoms by atomic diffusion is equal to the diffusivity (D) times the diffusion gradient dC/dx.

J=

D is the diffusivity (diffusion coefficient)

J is the diffusionflux

is the concentration gradient

The negative sign indicated the direction of the diffusion in m2/s from higher to loxer
concentration

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Diffusivity/Diffusion Coefficient Depends Upon

Type of diffusion: whether the diffusion is interstitial or substitutional.

Temperature: as the temperature increases diffusivity increases.
Type of crystal structure: BCC crystal has lower APF than FCC and hence has
higher diffusivity.
Type of crystal imperfection: more open structures (grain boundaries) Increases
diffusion.
The concentration of diffusing species: higher concentrations of diffusing solute
atoms will affect diffusivity.

Non Steady State Diffusion

1) In a non-steady state diffusion condition, the concentration of atoms at any point in the
material changes with time.

2) Most diffusion situations are non steady state.

3) The diffusion flux and the concentration gradient at some particular point in a solid vary
with time.

Ficks Second Law

Ficks Second Law is given by

= ( )

Cs is the surface concentration of the diffusing element

Cx represents the concentration at depth x after timet

Co is the initial concentration of the specimen

X is the distance from the surface

D is the diffusivity of the diffusing element

t is the time

Industrial Applications of Diffusion Processes

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 Introduction and foundation of material science 2015

Case Hardening of Steel by Gas Carburizing

Many rotating or sliding steel parts such as gears and shafts must have a hard outside case
for wear resistance and a though inner core for fracture resistance. In the manufacture of
carburized steelparts, the part is usually machined to shape in its soft condition, and then the
outer layer is hardened by gas carburizing.

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