Materials and Packing

Crystalline materials...
• Dense, ordered packing
• atoms pack in periodic, 3D arrays
• typical of: -metals
-many ceramics
-some polymers

Noncrystalline materials...
• Non dense, random packing
• atoms have no periodic packing
• occurs for: -complex structures
-rapid cooling

"Amorphous" = Noncrystalline

Dense, ordered packed structures tend to have lower energies.

 Crystal Structures
Why should we be interested?

Important properties depend on crystal structure & crystal

orientation such as

Mechanical properties: strength, ductility etc.

Physical properties: density, melting point

Electrical and thermal properties: conductivity, melting point

Magnetic properties

Principles of many materials characterization techniques

are based on crystallography.
 Crystal Structures
Lattice A 3D periodic arrangement of points in space
based on geometrical concept

Cl- Na+ Cl-

Na+ Cl- Na+

Cl- Na+ Cl-

Motif/Basis An atom or a group of atoms associated with each lattice point.

Crystal = Lattice + Motif

Crystal A 3D periodic arrangement of atoms in space

has physical objects such as weight, density and electrical conductivity
 Crystal Structures
Crystal = Lattice + Motif


Motif


+



b



a
Lattice
Continued
Crystal


      

      

=       
      



      
      
      
      


Note:
Each motif is identically oriented (orientationally ordered)
and
is associated exactly at the same position with each lattice point (positionally ordered)
 Unit cell
• The basic structural unit or building block of the crystal structure and
defines the crystal structure by virtue of its geometry and the atom
positions within.

• Primitive unit cells contain only one lattice point, which is made up
from the lattice points at each of the corners
• Non-primitive unit cells contain additional lattice points, either on
aface of the unit cell or within the unit cell, and so have more than
one lattice point per unit cell
The unit cell is characterized by its lattice parameters which consist of
the length of the cell edges and the angles between them
 Lattice Parameters
• The size of the unit-cell is described in terms of its unit-cell
parameters. These are the edge lengths and the angles of the
unit-cell
• The unit cell geometry is defined in terms of six parameters: the
three edge lengths a, b, and c, and the three inter-axial angles , β
and  are termed the lattice parameters or lattice constants of a
crystal structure
• Seven possible combinations of a, b, c & , β,  resulting in seven
crystal systems
Crystal Systems - Seven

3
Crystal Systems - Seven
4

7
 Bravais Lattice

• Crystallographers have shown that only 7 different types of crystal

systems are necessary to define the geometric form of the
lattice

• Bravais showed that there are 14 possible ways of constructing

the crystal lattice from seven crystal systems.

• Seven different crystal Systems

• Cubic – 3
• Hexagonal – 1
• Orthorhombic – 4
• Tetragonal – 2
• Rhombohedral – 1
• Monoclinic – 2
• Triclinic - 1
12 Dr. Ashish Kumar Saxena 29.07.2025
BRAVAIS LATTICES
BRAVAIS LATTICES
BRAVAIS LATTICES
 Crystal Structures – Metallic Crystals
Tend to form densely packed structure because of several
reasons
• Typically, made of heavy element
• Metallic bonding is not directional; i.e., no restrictions as to the
number and position of nearest-neighbor atoms
• Nearest neighbour distances tend to be small in order to lower
potential energy
Metallic Crystal Structures

Three relatively simple crystal structures are found for most of the
common metals:
➢ Body Centre Cubic (BCC): Fe, Cr, V, Nb
➢ Face Centre Cubic (FCC): Cu, Al, Ni, Pt, Au, Ag
➢ Hexagonal Close-Packed (HCP): Zn, Mg, Ti
 Simple Cubic Structure (SC)

• Rare due to low packing density (only Po has this structure)

• Close-packed directions are cube edges.

R=0.5a

close-packed directions
contains 8 x 1/8 =
1 atom/unit cell
 Atomic Packing Factor (APF): SC

Volume of atoms in unit cell*

APF =
Volume of unit cell

*assume hard spheres

• APF for a simple cubic structure = 0.52

volume
atoms atom
4
unit cell  (0.5a) 3
1
3
APF =
a3
Volume of unit cell

• Coordination # = 6
(# nearest neighbors)
 Body Centered Cubic Structure (BCC)

• Atoms touch each other along cube diagonals.

ex: Cr, W, Fe (), Tantalum, Molybdenum

• Coordination # = 8
2 atoms/unit cell: 1 center + 8 corners x 1/8
 Face Centered Cubic Structure (FCC)
• Atoms touch each other along face diagonals.
--Note: All atoms are identical; the face-centered atoms are shaded
differently only for ease of viewing. ex: Al, Cu, Au, Pb, Ni, Pt, Ag

4 atoms/unit cell: 6 face x 1/2 + 8 corners x 1/8

• Coordination # = 12
 HCP Structure - Atomic packing factor

• The coordination number, CN = 12 (same

as in FCC)

• Number of atoms per unit cell, n = 6.

– 3 mid-plane atoms shared by no other

cells: 3 x 1 = 3

– 12 hexagonal corner atoms shared by 6

cells: 12 x 1/6 = 2

– 2 top/bottom plane center atoms

shared by 2 cells: 2 x 1/2 = 1
HCP Structure - Atomic packing factor

J K
Crystal Structures - Density computations
Theoretical density (ρ) for metals
𝑚𝑎𝑠𝑠(𝑚)
𝐷𝑒𝑛𝑠𝑖𝑡𝑦(𝜌) =
𝑣𝑜𝑙𝑢𝑚𝑒(𝑉)

mass = (number of atoms per unit cell) x (mass of each atom)

mass of each atom = atomic weight/Avogadro’s number

n = number of atoms per unit cell

A = atomic weight (g/mol)
VC = volume of the unit cell (cm3 per unit cell)
NA = Avogadro’s number (6.022 x 1023 atoms/mol)
Theoretical Density Computation for Copper
Question: Copper has an atomic radius of 0.128 nm, an FCC
crystal structure, and an atomic weight of 63.5 g/mol. Compute its
theoretical density and compare the answer with its measured
density. Here we have
Solution
n = 8 corner (1/8)+ 6 face centered (1/2)=
𝑛𝐴 1+3=4
𝜌=
𝑉𝑐 𝑁𝐴 A = 63.5 Atomic weight (g/mol)
NA = Avogadro’s number (6.022 x 1023
atoms/mol)
VC = Volume of the unit cell (cm3 per unit cell)
???
VC = a3 Where 𝑎 2 = 4𝑅
𝑎 = 2 2𝑅
VC = (2 2𝑅)3 =16𝑅 3 2
Theoretical Density Computation for Copper
n=4
A = 63.5 Atomic weight (g/mol)
NA = 6.022 x 1023 atoms/mol
VC = 16𝑅3 2

𝑛𝐴
𝜌=
𝑉𝑐 𝑁𝐴
(4)(63.5)
𝜌= = 8.89𝑔/𝑐𝑚3
16 2 1.28 ∗ 10−8 6.022 ∗ 1023

Literature value of copper density is 8.94 𝑔/𝑐𝑚3

Q1: Aluminium has FCC structure. Its density is 2700 kg/m3. Find the unit cell
dimensions and atomic diameter. Given at. weight of Al = 26.98.

Q2: Rhodium has an atomic radius of 0.1345 nm and density of 12.41 gm/cm3.
Determine the crystal structure of Rhodium (BCC/FCC). Atomic weight of
Rhodium = 102.9 gm.