Welcome to Introduction to Engineering

Materials (ENME1EM)

Lecture 4
Points, Directions & Planes in unit cells

Lectured by
Mr. Anthony Govender
School of Mechanical Engineering, University of KwaZulu-Natal
Point coordinates in a unit cell
• It is important to be able to locate & describe points in a unit cell. For example, if a material scientist
requires to refer to a certain atom point in a lattice, he can do so easily, mathematically.
• To describe the coordinates of points in a unit cell, a right-handed coordinate system is used, as illustrated
in the figure below. Note that the distances are separated by commas, to describe each point.
• Each point is described by 3 distances i.e. x,y,z. The coordinates of some points in the unit cell are labeled
below.
Directions in Unit cells
• It is also useful for a material scientist to be able to describe directions in a unit cell. For example, to
describe which are the close packed directions in a unit cell. In metals it is easier to deform along
directions which are closely packed.
• The notation that is used to describe a direction in a unit cell, is the use of square brackets [ ] that enclose
indices. For example [111], [100] etc. represent directions in a unit cell. This notation of describing the
directions in unit cells are known as Miller indices. There is a method which has been developed to
determine the Miller indices for directions in a unit cell, which is listed below:
1. Find the coordinates of the two points that lie on the direction, as per the right-handed coordinate
system. The point at the arrow of the direction is referred to as the ‘head’ point and the point at the
start of the direction vector is referred to as the ‘tail’ point.
2. Using the head coordinates, subtract the tail coordinates from the head coordinates.
3. The results obtained must be cleared for fractions, and the result must be reduced to lowest integers.
4. The final result must be enclosed with square brackets i.e. [ ]. If there are any negative numbers in the
end result, the negative sign must be removed, and a bar must be placed above that negative number.
For example -1, is represented as 1ത .
Directions in unit cells
• The negative of a direction, is not equal to the direction, as they are vectors. They are on the same line but
opposite in direction.
• A multiple of a direction is the same as the direction.
• Repeat distance is the distance between lattice points along a direction. The number of lattice points per
unit length along a direction is called linear density.
• Example. Determine the Miller Indices for the directions, indicated in red, in the unit cell below:

Solution - Vector A.
Head = 1,0,0, Tail = 0,0,0
Head – Tail = 1,0,0 - 0,0,0 = 1,0,0 (There are no fractions or negative
numbers to clear in this case)
Vector A = [100]

Solution - Vector B
Head = 0,0,1 ; Tail = 1,1,0
Head – Tail = 0,0,1 - 1,1,0 = -1,-1, 1 (Clear negative numbers)
ഥ𝟏
Vector B = [𝟏 ഥ 1]
Planes in a unit cell
• Some planes in a unit cell are of interest, and thus they are also required to
be described mathematically. Examples of planes are illustrated on the right.
For example, the closely packed planes are the easiest planes to deform in
metals.
• In electronic materials such as silicon, the crystals need to be orientated in a
particular direction, and thus it is necessary to know the orientation plane.
• Miller indices are used to describe planes in unit cells, and they are
represented as the indices enclosed by parentheses ( ). For example (111),
(201) etc. Note that this differs for directions, as square brackets are used [ ].
• The procedure which is used to determine the Miller indices for planes in
unit cells are as follows:
1. Determine graphically the points at which the plane intercepts the X, Y and
Z axes, in terms of lattice parameters. If the plane passes through the origin
the origin of the coordinate system must be moved.
2. The intercepts determined, must be reciprocated.
3. Fractions must be cleared by use of multiplication factors. However, do not
reduce to lowest integers.
4. The result must be enclosed with parentheses ( ). Negative numbers must
be represented by a bar over the number, and the – sign must be removed.
Planes in a unit cell
• Unlike directions, the negative of a plane and the plane are identical.
• Unlike directions, the multiples of a plane and the plane are not identical.
• A direction which has identical indices as a plane is perpendicular to that plane, in cubic systems.
• Planar density is the number of atoms per unit area whose centers lay on a particular plane.
• Interplanar spacing- refers to the distance between two parallel planes of atoms, which are adjacent,
and have the same miller indices (h,k,l). The interplanar spacing for cubic systems is calculated with the
formula below:
𝑎𝑜
𝑑ℎ𝑘𝑙 =
ℎ2 + 𝑘 2 + 𝑙 2
where 𝑎𝑜 is the lattice parameter.
Example. Calculate the interplanar spacing for two adjacent parallel planes which have Miller Indices of
(1,1,1). The answer should be expressed in terms of the unit cell lattice parameter.
Answer.
𝑎𝑜 𝑎𝑜
𝑑ℎ𝑘𝑙 = =
12 +12 +12 3
Planes in a unit cell
Examples (as represented in the figure on the right)
The (001) plane.
The plane only intersects the Z axis, and never intersects the X and
Y axis. X = ∞ , Y = ∞ , Z = 1
Taking reciprocals
1 1 1
X = =0, Y= = 0, Z = = 1. (There are no fractions to be cleared in
∞ ∞ 1
the end result)
Thus, the plane is (001)
The plane (101)
The plane intersects the Z axis and the Y axis only. Thus X= 1, Z= 1,
Y = ∞.
Taking reciprocals of the result.
1 1 1 Homework : Attempt the derivation of the other 4 planes
x = =1, Z = = 1, Y = = 0.
1 1 ∞ shown in the figure on the right.
Thus, the plane is (101)
Miller-Bravais indices for Hexagonal unit cells
• As one would recognize, the Hexagonal unit cells have a unique geometry
and symmetry in comparison to other crystal systems.
• A unique coordinate system is therefore used for hexagonal units, and uses 4
axes as compared to the 3 axes that are generally used, with the 𝒂𝟑 axis
been redundant.
• The four axes of the Hexagonal unit cell are indicated in the diagram on the
right.
• The indices used to represent planes and directions in hexagonal units are
referred to as the Miller-Bravais indices.
• The method for finding the indices for planes in hexagonal unit cells is the
same as for the cubic unit cells, with the expectation that 4 intercepts are
required instead of 3.
• A direction in the hexagonal cell, can be expressed using the three-axis or
the four-axis system. The 3-axis system is simpler to use than the 4-axis
system for determining directions. The procedure for determining the
direction indices using the 3-axis system, is the same as previously
described.
Miller-Bravais indices for Hexagonal unit cells
Worked examples

Determine the Miller-Bravais indices for the directions indicated in the

Hexagonal unit cell on the right, using the 3 axis system.

Direction A
• Tail position 0,0,0, and head position is 0, 1, 1
• Head – tail = 0, 1, 1 – 0, 0, 0 = 0,1,1
• [0,1,1]

Direction B
• Tail position 0,0,1 and head position is 1,1,0
• Head – tail = 1,1,0 – 0,0,1 = 1,1,-1 (remove negative signs)
• [111ത ]
Miller-Bravais indices for planes
Worked examples : Planes
Example 1
Intercepts
𝒂𝟏 = ∞, 𝒂𝟐 = ∞, 𝒂𝟑 = ∞, 𝒄 =2/3
Taking reciprocals
𝟏 𝟏 𝟏 𝟏
= 𝟎, =𝟎 = 𝟎, = 𝟑/𝟐
𝒂𝟏 𝒂𝟐 𝒂𝟑 𝒄
Clear fractions by multiplying by a factor of 2
Plane = (0003)
Example 2
Intercepts
𝟏
𝒂𝟏 = 𝟏, 𝒂𝟐 = 𝟏, 𝒂𝟑 = − , 𝒄 = 𝟏
𝟐
Taking reciprocals
𝟏 𝟏 𝟏 𝟏
= 𝟏, =𝟏 = −𝟐, = 𝟏
𝒂𝟏 𝒂𝟐 𝒂𝟑 𝒄
Removing negative sign
Plane = (112ത 1)
Close - packed planes
• The close packed planes in the hexagonal closed packed crystal are
illustrated in the figure on the right.
• They are called the Basal planes, and are the (0001) and (0002) planes.
By stacking of the close packed planes, a HCP unit cell is created.
(0002)
• The face centered cubic cell has close packed planes such as (111), (111ത ),
(11ത 1), (1ത 11). The (111) plane and the (111ത ) are illustrated in the figures
below.
(0001)

(111) Plane ഥ) Plane

(11𝟏
Isotropic and anisotropic properties
• Due to the arrangement of atoms not been the same for all directions or planes
in a unit cell, the properties of a material are dependent on the direction in the
unit cell.
• A material is said to be anisotropic if the material properties are dependent on
the direction in which the properties are measured.
• However, if the material properties are identical in all directions been
measured, the material is said to be isotropic.
• A question that would normally be asked, why do metals that are commonly
used have isotropic properties, although metals are generally crystalline?
The answer is that metal components are polycrystalline and thus are composed of
many crystals, which are randomly orientated to each other. This is shown in the
figure on the top right. The random orientation of the crystals cancels out the effect
of anisotropy.
• There are cases where components are composed of single crystals, these
components will have anisotropic properties such as mechanical, magnetic,
optical etc.
• An example of an anisotropic material is wood, which has high strength in the
direction of the wood grain. Grain refers to the direction of the lines in the
wood.
 Interstitial sites
• Interstitial sites are the spaces found between atoms in crystal structures.
• The coordination number of an interstitial site is the number of atoms which it touches. The
location of the interstitial sites can be described with the coordinate system.
• Interstitial sites can be occupied by atoms as illustrated in the diagram on the right, where the
blue atoms are the interstitial atoms. The body centered cubic cell, in the lower right image, also
illustrates the spaces between the atoms, which are referred to as the interstitial spaces.
• For example, the interstitial site for simple cubic cell is lies at the center of the cell i.e., the ½, ½,
½ position.
• The Body centered cubic cell, has two types of interstitial sites as illustrated in the diagram
below. i.e., Tetrahedral sites and octahedral sites, one of each are illustrated in the figure below.
• When the interstitial atom has an atomic radius greater than the radius of the interstitial site,
this will cause the interstitial atom to push the atoms of the lattice apart. i.e., it causes lattice
distortion.

Octahedral site
1/2, 1, 1/2
Tetrahedral site
1, ½, ¼