Lecture 2

Planes, Directions and Packing in Structures

1.1 Crystallographic Planes and Directions

Faces and directions joining atoms in crystals can be best described by Miller Indices (in the
names of W. H. Miller) ascribed to various determine planes and directions. While planes are
determined little empirically, directions are nothing but vectors.

1.1.1.1 Crystallographic Planes

 Identification of various faces seen on the crystal

 (h,k,l) for a plane or {h,k,l} for identical set of planes where h, k, l are integers.
 A crystallographic plane in a crystal satisfies following equation
ℎ 𝑘 𝑙
𝑥+ 𝑥+ 𝑧=1 (1.1)
𝑎 𝑏 𝑐

 h/a, k/b, and c/l are the intercepts of the plane on x, y, and z axes.
 a, b, c are the unit cell lengths
 h, k, l are the integers called as Miller indices and the plane is represented as (h, k, l)
 Any negative indices in Miller indices of a plane is written with a bar on top such as ℎ̅.
 Examples of planes in crystals

Figure 1.8 (a) Planes and Directions in crystals

1.1.1.2 Directions

 These are basically atomic directions in the crystal.

 Miller indices are [u,v,w] for a direction or <u,v,w> for identical set of directions where u,
v, w are integers.
 Vector components of the direction resolved along each of the crystal axis reduced to
smallest set of integers

Figure 1.1 (b) Planes and Directions in crystals

We will not go into too much details of this assuming that you would know about planes and
directions in a crystal. If you are not sure, then refer to any elementary materials science text
book on structure of materials (see bibliography).

1.2 Packing of atoms in metals

 In solids, we consider atoms as hard incompressible spheres which can be packed in
various forms in solids. First we will see how atoms pack in metals.
 Atoms in many metals form closed packed structures either in the form of hexagonal
closed packed structure or face-centered cubic structures. Some metals are a little loosely
packed in the form of body-centered cubic structure. Very rarely atoms pack in metals in
the form of simple cubic structure.

1.2.1 Simple Cubic Structure

 Simplest structure crystallographically but in the whole of periodic table, only polonium
(Po) possesses this structure.
 Structure contains only one atom per unit-cell.
Figure 1. 2 Simple cubic structure

1.2.2 Body Centered Cubic or BCC Structure

 Many metals like W, Fe (room temperature form) possess BCC structure.
 Contains 2 atoms per unit-cell.

Figure 1. 3 BCC Structure

One of the important parameter of interest is packing factor, determining how loosly or
densely a structure is packed by atoms.
Volume of all atoms in one unit−cell
Packing Factor =
volume of one unit−cell

If r is the atomic radii in these structures, then

4
1× 3×𝜋𝑟 3
Packing Factor (Simple Cubic) = = 0.52
(2𝑟)3
4
2× 3 𝜋𝑟 3
Packing Factor (BCC) = 4 = 0.68
( 𝑟)3
√3

1.2.3 Closed Packed Structures

 Each atoms has 12 nearest neighbours
Figure 1. 4 Closed packing of atoms in FCC / HCP metals

ABC ABC ABC . . . Stacking ⇒ Cubic Closed Packed (CCP) or Face Centered Cubic (FCC)
Structure
AB AB AB . . . Stacking ⇒ Hexagonal Closed Packed (HCP) Structure

Figure 1. 5 FCC and HCP Structures

Now you can work out yourself that packing factor of both FCC and HCP is 0.74.

1.3 Interstices in Structures

 Since the unit cell is not completely packed as packing efficiency in above structures is
less than 100%, there are empty spaces inside which are called as interstices.
 These interstices are very useful because there can contain smaller atoms which modify
the properties of materials tremendously, such as carbon (C) in iron (Fe) makes steel and
makes iron stronger.

1.3.1 Interstices in FCC Structure

 Tetrahedral Interstices
o 2 per atom
 Octahedral Interstices
o 1 per atom

Tetrahedral Interstices
Four-fold coordination
111
sites in FCC
444

Octahedral Interstices
Six-fold coordination
111 1
and 00 sites in FCC
222 2

`
Figure 1. 6 Interstices in a FCC structure

By simple geometry, you can also estimate the size of the largest interstitial
atom that would in these interstices without distorting them

𝑟𝑡𝑒𝑡=0.225∗𝑟
𝑟𝑜𝑐𝑡=0.414∗𝑟
1.3.2 Interstices in BCC Structures

Octahedral Interstices:
1 1
6 on faces at 0
2 2
1
12 on edges at 00
2
Total of 3 per atom

Tetrahedral Interstices:
11
24 on faces at 0
24
Total of 6 per atom

Figure 1. 7 Interstices in a BCC structure

1.4 Summary
Miller indices allow one to identify the faces and vectors in an unit cell and also help in
characterization and quantification. Solids are packed assuming hard sphere models. Whilst atoms
have a tendency to pack together in closed packed fashion, 100% packing cannot be achieved. Hence,
there are empty spaces with in solids which are called as interstices or voids. These voids are useful
for accommodating the impurities in metals whilst they are instrumental in determining crystal
structures in ceramics. Typical interstitial voids are tetrahedral, octahedral and cubic but there can be
other types too.