STRUCTURE OF MATERIALS

ATOM:

Each atom consists of a very small nucleus

composed of protons (P) and neutrons (N)
which is encircled by moving electrons (e).

P and e are charged particles (1.60 x 10-19 C),

positive and negative, respectively. P and N
have mass (1.67 x 10-27 kg) much larger than
that of e (9.11 x 10-31).

Each element is characterized by A and Z

Atomic number (Z) = P = e. Atomic mass (A) = P + N = Z + N
 STRUCTURE OF MATERIALS cont.
ATOMIC MODELS:

Bohr atomic model: electrons are assumed to

revolve around the nucleus in discrete orbitals,
and the position of any particular electron is
more or less well defined in term of orbitals.

Another important quantum-mechanical principle stipulates that the energies of electrons are
quantized, i.e., electrons are permitted to have only specific values of energy (energy levels or
states).

An electron can change energy, but for that it has to make a quantum jump: (i) to an higher
allowed higher energy by absorbing energy, or, (ii) to a lower energy by emission of energy.
 STRUCTURE OF MATERIALS cont.
ATOMIC MODELS cont:

The one electron of hydrogen will fill only

one state. These energies are taken as
negative. The zero reference is the unbound
or free electron.
Energy states of Bohr hydrogen atom
Wave-mechanical model: electron is considered to exhibit both wave-like and particle-like
characteristics.
 STRUCTURE OF MATERIALS cont.
QUANTUM NUMBERS:

Every electron in an atom is characterized by four parameters called quantum numbers. Shells
are specified by principal quantum number: n (= 1,2,3,4,5…) (sometimes by K, L, M, N, O,..),
2nd quantum number: l (s, p, d, f;) signifies sub-shell, 3rd quantum number: mi denotes energy
state, and the fourth quantum number: ms which denotes the spin moment, up or down.
 STRUCTURE OF MATERIALS cont.
QUANTUM NUMBERS cont.:

Smaller the principal quantum number,

the lower the energy level. The energy of
1s‹2s‹3s state.

Within a sub-shells, the energy of a sub-

shell level increases with the value of l
quantum number. The energy of 3s‹3p‹3d
state.

There may be overlap in a energy state in

one shell with states in an adjacent shell,
especially, d and f states.
 STRUCTURE OF MATERIALS cont.
ELECTRON CONFIGURATION:

To determine the manner in which

the states are filled with electrons, we
use the Pauli exclusion principle,
another quantum mechanical concept.

This principle stipulates that each

electron state can hold no more than
two electrons, which must have
opposite spins.
 STRUCTURE OF MATERIALS cont.
ELECTRON CONFIGURATION cont.:

Valence electrons are those that

occupy the outermost filled shell.
These electrons are very important,
because:

(i) they participate in the bonding

between atoms to form atomic and
molecular aggregates, and

(ii)many of the physical and

chemical properties of solids are
based on these valence electrons.
 STRUCTURE OF MATERIALS cont.

Every electron in an atom is characterized by four parameters called quantum numbers. Shells
are specified by principal quantum number: n (= 1,2,3,4,5…) (sometimes by K, L, M, N, O,..),
2nd quantum number: l (s, p, d, f;) signifies sub-shell, 3rd quantum number: mi denotes energy
state, and the fourth quantum number: ms which denotes the spin moment, up or down.

Vertical column is ‘group’: metallic nature increases from top to bottom.

Horiontal row is ‘period’: metallic nature increases from right to left.
 STRUCTURE OF MATERIALS cont.
BONDING FORCES AND ENERGIES

Atomic bonding is best illustrated by

considering the interaction between two
isolated atoms coming closer.

At large distances no interaction.

As they come closer attractive force (FA) acts.
At a distance when outer e shells overlap then
repulsive force (FR) acts.
Net force, FN = FA + FR
At r0, FA + FR = 0

For many atoms r0 is~ 0.3 nm (3Å)

 STRUCTURE OF MATERIALS cont.
BONDING FORCES AND ENERGIES, cont.
Some times it is more convenient to
work with potential energy (E)
between two atoms. Mathematically:
E = ∫Fdr
For atomic systems EN = ∫FNdr between
∞ and r :
EA + ER

At r0, the bonding energy is E0 which

corresponds to the energy at this
minimum point (energy that is required
to separate the two atoms to an infinite
separation.

Solids are formed for large bonding energies, gases for small energies.
 STRUCTURE OF MATERIALS cont.
PRIMARY INTERATOMIC BONDS – Ionic bonding

Composed of both metallic and non-metallic (non-metal gives up electron), attractive bonding
forces are coulombic, ionic bonding is termed non-directional.
STRUCTURE OF MATERIALS cont.
PRIMARY INTERATOMIC BONDS – Ionic bonding

Bonding energy range: ~ 600 – 1500 kJ/mol (3 to 8 eV / atom),

high melting point.
STRUCTURE OF MATERIALS cont.
Electronegativity

% ionic character = [1 – exp{-(0.25)(XA – XB)2}] x 100

XA & XB are the electro-negativities of the respective elements
 STRUCTURE OF MATERIALS cont.
PRIMARY INTERATOMIC BONDS – Covalent bonding

Sharing of electrons between adjacent atoms,. covalent bonding is termed directional, May be
very strong (diamond), may be very weak (with bismuth).
 STRUCTURE OF MATERIALS cont.
PRIMARY INTERATOMIC BONDS – metallic bonding

Found in metals and alloys, (free valency electrons form ‘sea of electrons’ or ‘ electron cloud’),
bond is non-directional,. may be strong (tungsten, 850 kJ/mol), may be weak (mercury, 68
kJ/mol), good conductors of electricity and heat (have free valence electrons).
 STRUCTURE OF MATERIALS cont.
Secondary bonding or Van der Waals bonding
Secondary bonding exists between virtually all atoms or molecules, but its presence is
obscured if primary bond exists. Secondary bonding is seen in (i) inert gases with stable
electron structure and (ii) between molecules in molecular structures that are covalently
bonded.
Secondary, van der Waals, or physical bonds are weak, with only ~ 10 kJ/mol (0.1 eV)
bonding energy.
 STRUCTURE OF MATERIALS cont.
Fluctuating induced dipole bonds

Secondary bonding forces arise from atomic or molecular dipoles. Dipole interactions occur between (i)
induced dipoles, (ii) induced dipoles and polar molecules (which have permanent dipoles), (iii) polar
molecules.
A dipole may be created or induced in an atom or molecule.
The liquefaction and, in some cases, the solidification of inert gases and other electrically neutral and
symmetric molecules such as H2 and Cl2 are realized because of such type bonding.
Melting and boiling points are extremely low in materials for which induced dipole bonding
predominates; of all possible intermolecular bonds, these are the weakest.
 STRUCTURE OF MATERIALS cont.
Polar molecule – induced dipole bonds

Permanent dipole moments exist in some

molecules by virtue of an asymmetrical
arrangement of positively and negatively
charged regions; such molecules are termed
polar molecules (Ex: HCL)
Polar molecules can also induce dipoles in
adjacent non-polar molecules, and a bond will
form as a result of attractive forces between
the two molecules.
The magnitude of this bond is greater than for
fluctuating induced dipoles.
 STRUCTURE OF MATERIALS cont.
Permanent dipole bonds
Hydrogen bonding, a special type of secondary bonding (polar molecule bonding), is found to
exist between some molecules that have hydrogen as one of the constituents.
These are the strongest secondary bonding type
 STRUCTURE OF MATERIALS cont.
MOLECULES

A molecule in terms of solid materials is defined as a group of atoms that are bonded
together by strong primary bonds.

Within this context, the entirety of ionic and metallic bonded solids may be considered as a
single molecule.

However, this is not the case with covalent bonding (diatomic molecules: F2, O2, H2 and
compounds like H2O, CO2, CH4 etc.). In the condensed liquid and solid states, bonds
between the molecules are weak secondary ones. So the materials have small molecules with
low melting and boiling points and hence are either gas or liquid in ambient temperature
and pressure.

It is different for modern polymers which are composed of large molecules, exist as solids,
some of their properties are strongly dependent on the presence of van der Waals and
hydrogen secondary bonds.
STRUCTURE OF MATERIALS cont.
 STRUCTURE OF MATERIALS cont.
IMPLICATIONS
Several important properties of materials are dependent on the type
and characteristics of their inter-atomic / inter-ionic / inter-molecular
bonds.
Melting Temperature is a function of the inter-atomic bonding
energy: higher the energy greater is the MP
Electrical Conductivity: Metallic bonded materials are good
conductors; ionically and covalently bonded materials tend to be
insulators/semi-conductors.
The magnitude of coefficient of thermal expansion is dependant on
the shape of a material’s potential energy-atomic separation (r) curve.
Modulus of elasticity (stiffness) of a material is related to the shape of
a material’s force versus atomic separation (r) curve.
The strength of polymeric materials is a function of the degree of
secondary bonding between adjacent molecules.
 STRUCTURE OF MATERIALS cont.
CRYSTAL STRUCTURES
 Materials may be classified as Crystalline or Non-Crystalline. A
crystalline material is one in which the atoms are situated in a
repeating or periodic array over large atomic distances; that is a long
range order exists (Ex: all metals, many ceramics and certain
polymers). Those do not crystallize are non-crystalline or
amorphous; long range atomic order is absent (Ex: glass, ice).
 When describing crystalline structures, atoms (or ions) are thought
of as being solid spheres having well-defined diameters. This is
termed the atomic hard sphere model.
 STRUCTURE OF MATERIALS cont.
CRYSTAL STRUCTURES cont.
 Crystalline solid can be either Single Crystal Solid (crystal lattice of
entire sample is continuous and unbroken to edges of sample with
no grain boundary) or Poly Crystal Solid (aggregate of many
crystals separated by well-defined boundaries).
 Cluster of crystals with identical structure (same crystallographic
planes & directions) are known as Grains separated by Grain
Boundaries.
 X-ray diffraction analysis shows that atoms in metal crystal are
arranged in a regular, repeated 3-D Pattern known as Crystalline
Structure.
 STRUCTURE OF MATERIALS cont.
CRYSTAL STRUCTURES cont.
 Some times the term lattice is used in the context of crystal
structures. Here, ‘lattice’ means a three dimensional array of points
coinciding with atom positions (or sphere centers).
 Arrangement of atoms can be most simply portrayed by Crystal
Lattice, in which atoms are visualized as, Hard Balls located at
particular locations
 Space Lattice / Lattice: Periodic arrangement of points in space
with respect to three dimensional network of lines
 Each atom in lattice when replaced by a point is called Lattice
Point, which are the intersections of above network of lines
 Arrangement of such points in 3-D space is called Lattice Array
and 3-D space is called Lattice Space
  Lattice – 2D and 3D
 Unit vector and cell
 Lattice + Basis = Crystal

Auguste Bravais

Bravais, A. (1850). "Mémoire sur les systèmes formés par les points distribués régulièrement
sur un plan ou dans l'espace" [Memoir on the system formed by points regularly distributed
on a plane or in space]. J. Ecole Polytech. 19: 1–128.

26
 2D- lattice
Important properties of a lattice –
 A lattice has exactly same surroundings (or scenery if you like !!) when
looked from any lattice point, in a particular direction
 It should have translation symmetry
 and rotation symmetry

27
 2D- lattice


a
   
b T  ma  nb

28
 2D- lattice
Unit cell
Choice of unit vector and unit cell is arbitrary or it is not unique

 
c a

b

29
 3D- lattice
Unit cell    
T  ma  nb  oc
An infinite regularly 
spaced array of points in c
three dimensions
 
a
b

30
 Crystal = lattice + basis
Basis Basis

Lattice Crystal Lattice Crystal

31
 Crystal systems
Stacking of boxes – space filling arrangement

32
7 - Crystal systems
Stacking of space filling arrangement gives 7
crystal systems

http://www.seas.upenn.edu/~chem101/sschem/solidstate
33
chem.html
 14 - Crystal structures
3 crystal structures in cubic system
2 crystal structures in tetragonal
system
4 crystal structures in orthorhombic
system
2 crystal structures in monoclinic
system,
1 in rhombohedral, 1 in hexagonal, 1
in triclinic

http://www.seas.upenn.edu/~chem101/sschem/solidstate
34
chem.html
 STRUCTURE OF MATERIALS cont.
UNIT CELLS
 Small repeat entities of a crystal structure is called unit cells.
 The unit cell is the basic structural unit or building block of the
crystal structure and defines the crystal structure by virtue of its
atom position within. It can generate the entire crystal by translation.
 Parallelepiped corners coincide with centers of hard spheres.

A reduced- An
sphere aggregate of
unit cell many atoms

Hard sphere unit cell

 STRUCTURE OF MATERIALS cont.
Crystal Systems – Lattice Parameters
 Six lattice parameters a, b, c, , , 
 Typically in the order of few Angstroms (few tenths of nanometer)
 The unit cell geometry is completely defined in terms of these six
parameters.
 STRUCTURE OF MATERIALS cont.
Crystal Systems – Lattice Parameters
 Seven different possible combinations of crystals are available based
on these lattice parameters.
 STRUCTURE OF MATERIALS cont.
Crystal Systems – Lattice Parameters
 The cubic system
displays the greatest
degree of symmetry.

 Least symmetry is
displayed by triclinic
system.
 STRUCTURE OF MATERIALS cont.
METALLIC CRYSTAL STRUCTURES
 Atomic bonding is metallic; and hence non-directional in nature.
Consequently, there are no restrictions as to the number and position
of nearest neighbor atoms; this leads to large numbers of neighbors
and dense atomic packing for mo st metallic crystal structures.
 For metals using the hard sphere model for the crystal structure, each
sphere represents an ion core.
 The simplest crystal structure is the ‘simple cubic (SC)’ crystal
structure, where each corner of a cube contains one atom.
A unit cell contains one whole atom.
 STRUCTURE OF MATERIALS cont.
METALLIC CRYSTAL STRUCTURES

ATOMIC RADII AND CRYSTAL STRUCTURE FOR 16 METALS

Metal Crystal Str. At. Radii, nm Metal Crystal Str. At. Rad, nm

Al FCC 0.1431 Mo BCC 0.1363

Cd HCP 0.1490 Ni FCC 0.1246

Cr BCC 0.1249 Pt FCC 0.1387

Cobalt HCP 0.1253 Silver FCC 0.1445

Cu FCC 0.1278 Tl BCC 0.1430

Gold FCC 0.1442 Α-Ti HCP 0.1445

Α-Fe BCC 0.1241 W BCC 0.1371

Lead FCC 0.1750 Zn HCP 0.1332

 STRUCTURE OF MATERIALS cont.
CLOSED PACKED CRYSTAL SRUCTURES
 Close-packing is different in different crystal structures.
 STRUCTURE OF MATERIALS cont.
CLOSED PACKED CRYSTAL SRUCTURES cont.
 The stacking sequence in FCC is ABCABCABC.
 STRUCTURE OF MATERIALS cont.
CLOSED PACKED CRYSTAL SRUCTURES cont.
 Both FCC and HEXAGONAL CLOSE-PACKED (HCP) crystal
structures have atomic packing factors of 0.74.
 Both crystal structures may be generated by the stacking of these
close-packed planes on top of one another. The stacking sequence in
HCP is ABABABAB and in FCC is ABCABCABC.
 STRUCTURE OF MATERIALS cont.
CLOSED PACKED CRYSTAL SRUCTURES cont.
 The stacking sequence in HCP is ABABABAB.
FCC – Stacking of the atom A B C A B C HCP – Stacking of the atom A B A B
 STRUCTURE OF MATERIALS cont.
THE FCC CRYSTAL STRUCTURE
 A unit cell of cubic geometry with atoms located at each of the 8
corners and the centers of all the cube faces (6) is called the face-
centered cubic (FCC) crystal structure.
 The spheres or ion cores touch one another across a face diagonal.
 The cube edge length ‘a’ and atomic radius ‘R’ are related through:
a = 2R√2
 In FCC each cornered atom is shared by 8 unit cells and the fc atom
is shared by 2 unit cells.
A unit cell contains four whole atoms.
 Corner and face positions are
equivalent – interchange of atoms
between these positions does
not change the structure.

Pr.1: Calculate the volume of an FCC unit cell in terms of the atomic radius R
 STRUCTURE OF MATERIALS cont.
Pr.1: Calculate the volume of an FCC unit cell in terms of the atomic radius R

In the FCC unit cell illustrated here,

The atoms touch one another across a

face-diagonal the length of which is 4R.

Since the unit cell is a cube, its volume is a3,

where ‘a’ is the cell edge length.

From the right triangle on the face: a2 + a2 = (4R)2, or, a = 2R√2

The FCC unit cell volume VC may be computed from

VC = a3 = (2R√2)3 = 16R3√2
 STRUCTURE OF MATERIALS cont.
THE FCC CRYSTAL STRUCTURE
 There are two other characteristics of a crystal structure:
(1) coordination number and (2) atomic packing factor (APF).
 Coordination number: For metals, each atom has the same number of
nearest-neighbor or touching atoms, which is the coordination
number. For FCC structure, the coordination number is 12.
 Atomic packing Factor: The APF is the fraction of solid sphere
volume in a unit cell, assuming the atomic hard sphere model, or:
APF = [(volume of atoms in a unit cell)/(total unit cell volume)]
 For FCC structure, the atomic packing factor is 0.74 which is the
maximum packing possible for spheres all having the same diameter.
 Metals typically have relatively large atomic packing factors to
maximize the shielding provided by the free electron cloud.

Probleem 2: Show that the atomic packing factor for the FCC crystal is 0.74
 STRUCTURE OF MATERIALS cont.
Probleem 2: Show that the atomic packing factor for the FCC crystal is 0.74

The APF is defined as:

APF = [(volume of atoms in a unit cell)/(total unit cell volume)]
= VS/VC
Both VS and VC can be calculated in terms of atomic radius R.
The volume of a sphere is (4/3) R3.
There are 4 atoms in FCC crystal.
So, VS = (4)(4/3) R3 = (16/3) R3.
From Problem 1, the total unit cell volume of FCC crystal is:
VC = 16R3√2
Therefore, the atomic packing factor is:
APF = (VS/VC) = [(16/3) R3]/[16R3√2] = 0.74
 STRUCTURE OF MATERIALS cont.
THE BCC CRYSTAL STRUCTURE
 A unit cell of cubic geometry with atoms located at each of the 8
corners and a single atom at the cube center is called the body-
centered cubic (BCC) crystal structure.
 The center and corner atoms touch one another along cube diagonals.
 The unit cell length ‘a’ and atomic radius ‘R’ are related through:
a = 4R√3
 Two whole atoms are associated with BCC, one for cornered ones
and the other at center. Corner and center positions are equivalent.
 The coordination number is 8 and APF = 0.68.
 STRUCTURE OF MATERIALS cont.
THE HCP CRYSTAL STRUCTURE
 Hexagonal closed-packed (HCP): The top and bottom faces of the
unit cell consist of 6 atoms each that form a regular hexagon and each
face surround 1 atom in its center. 3 more atoms are placed within
between the top and bottom plane.
 If ‘a’ and ‘c’ represent, respectively, the short (base) and long (height)
unit cell dimensions, then c/a = 1.633. For some HCP metals this
value deviates from this ideal value.
 Six whole atoms are associated with HCP, two (1 top + 1 bottom) for
cornered ones, one for (top + bottom) face centered and the other
three interior center positions.
 The coordination number is 12 and APF = 0.74, the same as FCC.
 STRUCTURE OF MATERIALS cont.
DENSITY COMPUTATIONS
A knowledge of the crystal structure of a metallic solid permits
computation of its true density ρ through the relationship:
ρ = [(nA)/(VC.NA)]
where, n = number of atoms associated with the unit cell,
A = atomic weight,
VC = volume of the unit cell,
NA = Avogadro’s number (6.023 x 1023 atoms/mol)

Problem 3: Copper has an atomic radius of 0.128 nm (1.28Å), an FCC

crystal structure, and an atomic weight of 63.5 g/mol. Compute its
density and compare the answer with its measured density.
 STRUCTURE OF MATERIALS cont.
DENSITY COMPUTATIONS
Problem 3: Copper has an atomic radius of 0.128 nm (1.28Å), an FCC
crystal structure, and an atomic weight of 63.5 g/mol. Compute its
density and compare the answer with its measured density.

Solution: For FCC crystal, n = 4, Acu = 63.5 g/mol,

VC for FCC (solution 1): 16R3√2, and R (atomic radius) = 0.128 nm.

Thus, ρ = [(nACu)/(VC.NA)] = [(nACu)/(16R3√2)NA]

= [(4 X 63.5 g/mol)/{16√2(1.28 X 10-8 cm)3}(6.023 X 1023)]

= 8.89 g/cc

The literature value is 8.94 g/cc

STRUCTURE OF MATERIALS cont.
CRYSTAL SPECIFICATIONS
STRUCTURE OF MATERIALS cont.
CRYSTAL SPECIFICATIONS cont.
 STRUCTURE OF MATERIALS cont.
POLYMORPHISM AND ALLOTROPY
Some metals, as well as non-metals, may have more than one crystal
structure, a phenomenon called polymorphism. When found in
elemental solids, the condition is often termed allotropy. The
prevailing crystal structure depends on both the temperature and the
external pressure.
Ex: (1) Carbon: Graphite is stable as polymorph at ambient
conditions, whereas diamond is formed at extremely high pressures.
(2) Pure iron, BCC at room temperature, and FCC at 9120C.
Most often a modification of the density and other physical properties
accompanies a polymorphic transformation.
 STRUCTURE OF MATERIALS cont.
CRYSTALLOGRAPHIC DIRECTIONS
A crystallographic direction is defined as a line between two points, or
a vector. The following steps are utilized in the determination of the
three directional indices:
(1) A vector of convenient length is positioned such that it passes
through the origin of the coordinate system.
(2) The length of the vector projection on each of the three axes is
determined: these are measured in terms of the unit cell dimensions a, b, c.
(3) These three numbers are multiplied or divided by a common
factor to reduce them to the smallest integer values.
(4) The three indices, not separated by
commas, are enclosed in square brackets,
Thus: [uvw]. The u, v, w integers
correspond to the reduced projections
along the x, y, z axes, respectively.
STRUCTURE OF MATERIALS cont.
CRYSTALLOGRAPHIC DIRECTIONS cont.

Negative coordinates are also possible. So negative

indices, denoted with a bar over the index.
STRUCTURE OF MATERIALS cont.
CRYSTALLOGRAPHIC DIRECTIONS cont.
 STRUCTURE OF MATERIALS cont.
CRYSTALLOGRAPHIC PLANES
The orientation of planes for a crystal structure are represented in a
manner similar as crystallographic directions. The UNIT CELL is the
basis, with the three axis coordinate syatem
(1) In all but the hexagonal crystal system, crystallographic planes
are specified by three MILLER INDICES (hkl).
(2) Parallel planes are equivalent and have identical indices.
(3) The length of the planar intercepts
for each axis is determined in terms of
lattice parameters a, b, c.
(4) The reciprocal of these indices are
taken. Finally, the integer indices, not
separated by commas, are enclosed
within parentheses, thus: (hkl).
 STRUCTURE OF MATERIALS cont.
CRYSTALLOGRAPHIC PLANES cont.

SOME CRYSTALLOGRAPHIC PLANES OF CUBIC CRYSTAL

A family of planes contains all those planes that are crystallographically

equivalent, i.e., having the same atomic packing; and designated by enclosing
the indices in braces : {100}. In cubic crystals the (111), (-1-1-1), (-111), (1-1-
1), (11-1), (-1-11), (-11-1), and (1-11) planes belong to {111} family.
 STRUCTURE OF MATERIALS cont.
CRYSTALLOGRAPHIC PLANES cont.

In cubic system only, planes with the same indices, irrespective of order and
sign, are equivalent. Ex: both (1-23) and (3-12) belong to the {123} family.
 STRUCTURE OF MATERIALS cont.
HEXAGONAL CRYSTALS
A problem arises for crystals having hexagonal symmetry in that some
crystallographic equivalent directions will not have the same set of
indices. This is circumvented by utilizing a four-axes, or, Miller-
Bravais, coordinate system.
(1) The three a1, a2 and a3 axes are all contained within a single plane
(called the basal plane), and at 1200 angles to one another.
(2) The z axis is perpendicular to this basal plane.
STRUCTURE OF MATERIALS cont.
HEXAGONAL CRYSTALS cont.
(3) Directional indices will be denoted by four indices, as [uvtw]; by
convention, the first three indices pertain to projections along the
respective a1, a2, and a3 axes in the basal plane.
(4) Formulas for conversion of three index system [u’v’w’] → four-
indexed scheme [uvtw]: u = (n/3)(2u’ – v’), v = (n/3)(2v’ – u’),
t = - (u+v), w = nw’ . Here n is a factor that may be required to
reduce u, v, t, w to the smallest integers.
STRUCTURE OF MATERIALS cont.
HEXAGONAL CRYSTALS cont.
Formulas for conversion of three index system [h’k’l’] → four-
indexed scheme [hkil]: h = (n/3)(2h’ – k’), k = (n/3)(2k’ – h’),i = -
(h+k), k = nk’ . Here n is a factor that may be required to reduce h, k,
k, l to the smallest integers.
 STRUCTURE OF MATERIALS cont.
LINEAR and PLANAR ATOMIC DENSITIES
 Linear atomic density: Linear atomic density corresponds to the
fraction of line length in a particular crystallographic direction that
passes through atom centers.
 Planar atomic density: Planar atomic density is simply the fraction
of total crystallographic plane area that is occupied by atoms
(represented by circles); the plane must pass through an atom’s
center for the particular atom.
 STRUCTURE OF MATERIALS cont.
SINGLE CRYSTALS and POLYCRYSTALLINE MATERIAL
 Single Crystals: When the periodic and repeated arrangement of
atoms is perfect or extends throughout the entirety of the specimen
without interruption, the result is a Single Crystal. Single crystals
exist in nature; they can also be grown artificially.

Single crystals:

Silicon
Aluminium copper
 STRUCTURE OF MATERIALS cont.
SINGLE CRYSTALS and POLYCRYSTALLINE MATERIAL
 Polycrystalline Materials: Aggregate of many crystals separated by
well-defined boundaries are termed as polycrystalline.
Crystallographic orientation varies from grain to grain.
Nucleation Growth

Silicon

Grains with
Growth complete
boundaries
copper
Various stages of Polycrystalline growth
 STRUCTURE OF MATERIALS cont.
ANISOTROPY
 Anisotropy in Materials: Physical properties of single crystals of
some substances depend on the crystallographic direction in which
the measurements are made. For some materials, values of elastic
modulus, electrical conductivity, index of refraction are different in
the [100] and [111] directions. This directionality of properties is
termed as anisotropy.
 Substances in which measured properties are independent of the
direction of measurement are isotropic.
 The degree of anisotropy increases with decreasing structural
symmetry – triclinic structures normally are highly anisotropic.

Optically isotropic liquid

crystals (LCs) in an
in-plane-switching electrode
cell. Left/right: Voltage-off
/on. P: Polarizer. A: Analyzer.
E: Electric field.
 STRUCTURE OF MATERIALS cont.
ANISOTROPY cont.
Modulus of Elasticity Values for Several Metals at various
Crystallographic Orientations:
Modulus of Elasticity, (Gpa)

Metal [100] [110] [111]

Aluminium 63.7 72.6 76.1

Copper 66.7 130.3 191.1

Iron 125.0 210.5 272.7

Tungsten 384.6 384.6 384.6

Sometimes the grains in polycrystalline materials have a preferential
crystallographic orientation, then the material is said to have a ‘texture’
STRUCTURE OF MATERIALS cont.
NONCRYSTALLINE SOLIDS
Non-crystalline solids lack a systematic and regular arrangement of
atoms over relatively large atomic distances. Sometimes such
materials are also called amorphous (meaning literally without
form), or super-cooled liquids inasmuch as their atomic structure
resembles that of a liquid.
References:

W D Callister, Materials Science and Engineering, An Introduction (Wiley

Publication)

The Science and Engineering of Materials

by Donald R. Askeland (Author), Pradeep P. Fulay (Author), Wendelin J.
Wright (Author)

Materials Science and Engineering Properties Charles M. Gilmore:

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