Chapter 3

CRYSTAL STRUCTURES & PROPERTIES

How do materials assemble?

Crystalline materials: material in which

the atoms are situated in a repeating or periodic array over large atomic distance..
• atoms pack in periodic, 3D arrays crystalline SiO2
• typical of: -metals
-many ceramics
-some polymers

Noncrystalline (amorphous) materials...

• atoms have non periodic packing occurs for:

-complex structures noncrystalline SiO2
-rapid cooling
 Crystal Structure

Motivation: Many of the properties of materials (especially mechanical)

are determined by the arrangement of the constituent atoms.
Manner )‫ (الشكل الهندسي‬in which atoms are arranged.

This arrangement is called the material’s crystal structure.

– Atomic structure relates to the number of protons and neutrons

in the nucleus of an atom, as well as the
number and probability distributions of the
constituent electrons.

– On the other hand, crystal structure pertains to the

arrangement of atoms in the crystalline solid material.
 Crystal Structure

➢ We need a way to specify crystallographic directions and planes.

➢ Let’s start with the hard sphere model (in which nearest
neighbour atoms “touch” each other)…

To illustrate the concept of z

crystal structure and lattice
systems, we first identify a
coordinate system (x, y, z):

We can’t specify directions or planes without

knowing what the reference system is.
 Crystal Structure

Now place an atom at each corner…

This represents the “hard sphere”

model of a simple crystal system

• Atoms “touch” along the crystal axes

• These directions are referred to as “close-
packed” in the simple cubic system

The above diagram represents a simple cubic crystal structure system

 What is Unit Cell?

• A unit cell is the smallest entity that exhibits the chemical and
physical properties of the material. It is basic structural unit or building
block of the crystal structure
– Unit cells are the most elementary arrangement of atoms which can
generate the entire crystal upon application of suitable translation,
rotation, mirror, or inversion operations.
Definition:
the length of each unit cell axis is called a lattice

– In cubic systems, all three orthogonal lattice parameters are equal

– Lattice parameters are typically on the order of a few Angstroms

(or a few tenths of a nanometer)
Simple Cubic Unit Cell
Hard sphere model Reduced sphere model
(0 + 6/2 + 8/8) = 4
 FCC

2𝑎2 = 16𝑅2

4 𝑎 = 2 2𝑅 = 2.8 R
𝑉𝑠 = 4 ∗ 𝜋 ∗ 𝑅3
3
sphere
𝑉𝑐 = 𝑎3

APF = 0.75
 BODY CENTERED CUBIC STRUCTURE (BCC)
• Another common metallic crystal structure also has a cubic unit cell with atoms
located at all eight corners and a single atom at the cube center

• Coordination # = 8
Body Centered Cubic

Ta:Tantalum
W: Tungsten

8
2 atoms in unit cell
𝑎2 + 2𝑎2 = 16𝑅2

4𝑅 =2.35 R
𝑎=
3
 4
𝑉𝑠 = 2 ∗ 𝜋 ∗ 𝑅 3
3
4𝑅
𝑉𝑐 = 𝑎3 𝑎=
3

APF = 0.68
Hexagonal closed

12
 HCP
Coordination number: 12
• The unit cell geometry is completely defined in terms of six parameters: the
three edge lengths a, b, and c, and the three interaxial angles    
(Triagonal)
Crystal systems
We will mainly be concerned with cubic and hexagonal systems in this class.
But you need to realize that many other types of symmetries exist!
 Density Calculations based on unit-cell

(g/mole)

Example Calculate the radius of a tantalum atom, given that Ta has

a BCC crystal structure, a density of 16.6 g/cm3, and an
atomic weight of 180.9 g/mol.

2 ∗ 180.9
16.6 =
𝑉𝐶 ∗ 6.022 ∗ 1023
Vc= a3

a=

𝑅 = 8.23 ∗ 10−9 𝑐𝑚
 Crystallographic Directions, and Planes

Now that we know how atoms arrange themselves to form

crystals, we need a way to identify directions and planes of atoms.

Why?
✓ Deformation under loading (slip) occurs on certain crystalline
planes and in certain crystallographic directions.
Before we can predict how materials fail, we need to know
what modes of failure are more likely to occur.
 Crystallographic Directions, and Planes

▪ It is often necessary to be able to specify certain directions

and planes in crystals.
▪ Many material properties and processes vary with direction
in the crystal.
✓ Other properties of materials (electrical conductivity, thermal
conductivity, elastic modulus) can vary in a crystal with
orientation.
 Point coordinates

❑ Point position specified in terms of its coordinates as fractional

multiples of the unit cell edge lengths

111

000
Example 3.5:Specify point coordinates for all atom positions for a BCC unit
cell.
Cont. Example:3.5
Procedure in determining h,k,l for a crystal-graphic plane:
Miller Indices for planes

1 1 1
1 1 1
 Atomic arrangement
• The (110) atomic planes for FCC and BCC crystal structures are represented in
Figures 3.10 and 3.11; reduced-sphere unit cells are also included. Note that the
atomic packing is different for each case.

•
 LINEAR AND PLANAR DENSITIES
• Directional equivalency is related to linear density in the sense that, for a particular
material, equivalent directions have identical linear densities

• Linear density

• For example, let us determine the linear density of the [110] direction for the
FCC crystal structure. An FCC unit cell (reduced sphere) and the [110] direction
therein are shown in Figure 3.12a.
 PLANAR DENSITIES
• In an analogous manner, planar density (PD) is taken as the number of atoms
per unit area that are centered on a particular crystallographic plane, or

• Planar density

• For example, consider the section of a (110) plane within an FCC unit cell as represented
in Figures below. Although six atoms have centers that lie on this plane , only one-
quarter of each of atoms A, C,D, and F, and one-half of atoms B and E, for a total
equivalence of just 2 atoms are on that plane.

• Slip occurs on the most densely packed crystallographic planes and, in those planes,
along directions having the greatest atomic packing.
 Crystalline and
Non-crystalline Materials
3.13 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

• If the extremities of a single crystal are permitted to grow without any external
constraint, the crystal will assume a regular geometric shape having flat faces,
3.14 POLYCRYSTALLINE MATERIALS

Most crystalline solids are composed of a collection of many small crystals or

grains; such materials are termed polycrystalline

❑ Initially, small crystals or nuclei form at various positions

❑ These have random crystallographic orientations, as indicated by the square grids

❑ The small grains grow by the successive addition from the surrounding liquid of
atoms to the structure of each

❑ The boundaries of adjacent grains interrupt on one another as the solidification

process approaches completion.
 3.15: Anisotropy

• Single Crystals
-Properties vary with
direction: anisotropic.
-Example: the modulus
of elasticity (E) in BCC iron:
• Polycrystals
- Properties may/may not
vary with direction.
- If grains are randomly
oriented: isotropic.
(Epoly iron = 210 GPa)
- If grains are textured,
anisotropic.
Polycrystalline materials, crystallographic orientations of the individual
grains are totally random. Even though each grain may be anisotropic. A
specimen composed of grains behave isotropically.
End of Chapter 3

See suggested problems on this

chapter / separate file