Lecture 3 and 4
Lecture 3 and 4
Primitives: The intercepts a, b, and c, which define the dimensions of the unit cell
on the respective Crystallographic axes are called primitives of the Unit Cell.
Hexagonal-close-packed (HCP)
Contributions per Unit Cell
Atoms that are entirely within a unit cell each contribute a full atom to the cell
stoichiometry, but the atoms in the faces, corners, and edges are shared by
more than one unit cell, and the number of atoms they contribute to each unit
cell is given below.
Solutions:
Simple Cubic Structure (SC)
• Rare due to low packing density (only Po has this structure)
• Close-packed directions are cube edges.
• Coordination number # = 6
(# nearest neighbors)
atoms
volume
a unit cell atom
4
1×3𝜋 0.5𝑎 3
R=0.5a APF =
𝑎3 volume
= 0.52
unit cell
close-packed directions contains 8 x 1/8 = 1 atom/unit cell
Body-Centered Cubic Structure (BCC)
Atoms touch each other along cube diagonals. All atoms are identical; the
center atom is shaded differently only for ease of viewing. ex: Cr, W, Fe
(), Tantalum, Molybdenum.
Coordination number # = 8
R
a
Close-packed directions: length = 4R = 3𝑎
2 atoms/unit cell: 1 center + 8 corners x 1/8
atoms
volume
unit cell atom 3a
4 3𝑎
2×3𝜋( 4 )3
APF = a
𝑎3 volume
= 0.68 unit cell 2a
Face Centered Cubic Structure (FCC)
Atoms touch each other along face diagonals. All atoms are identical; the face-
centered atoms are shaded differently only for ease of viewing. ex: Al, Cu, Au, Pb, Ni,
.
Pt, Ag.
Coordination # = 12
2
a
A
• FCC Unit Cell B
C
Hexagonally Close Packed
• 6 around 1 on top
ABAB... Stacking Sequence • 6 around 1 on bottom
• 3 at mid-height
ex: Cd, Mg, Ti, Zn
Coordination number # = 12
3D Projection 2D Projection
• APF = 0.74
• c/a = 1.633 6 atoms/unit cell
Miller indices
The orientation of planes or faces in a crystal can be described in terms of their
intercepts on the three axes.
This set of three numbers is known as the ‘Miller Indices’ of the concerned plane.
Procedure for finding Miller Indices
Step 1: Determine the intercepts of the plane along the axes X,Y, and Z in terms of
the lattice constants a,b, and c.
Step 2: Determine the reciprocals of these numbers.
Step 3: Find the least common denominator (lcd) and multiply each by this lcd.
Step 4:The result is written in parentheses. This is called the `Miller Indices’ of the
plane in the form (h k l).
This is called the `Miller Indices’ of the plane in the form (h k l).
Miller indices
Step 1:The intercepts are 2,3 and 2 on the three axes.
If a plane cuts an axis on the negative side of the origin, the corresponding index is
negative. It is represented by a bar, like (1 0 0). i.e. Miller indices (1 0 0) indicate that the
plane has an intercept in the –ve X–axis.
𝑎
Spacing between planes in a cubic crystal, 𝑑ℎ𝑘𝑙 =
ℎ2 +𝑘 2 +𝑙 2
where dhkl = inter-planar spacing between planes with Miller indices h,k,and l.
a = lattice constant (edge of the cube)
h, k, l = Miller indices of cubic planes being considered.
Problem:
1. Calculate the miller indices for the plane with intercepts 2a, - 3b, and 4c
along the crystallographic axes.
2. The lattice constant for a unit cell of aluminum is 4.031Å Calculate the
interplanar space of (2 1 1) plane.
3. Find the perpendicular distance between the two planes indicated by the
Miller indices (1 2 1) and (2 1 2) in a unit cell of a cubic lattice with a lattice
constant parameter ‘a’.
Types of Crystal Lattices
Bravais Lattice are the basic lattice arrangements. All other lattices can be
simplified into one of the Bravais lattices. Bravais lattices move a specific basis
by translation so that it lines up to an identical basis. In 3 dimensions, there are
14 Bravais lattices.
Cell coordinates specify a position in the lattice and are indicated by the
variables u, v, and w, separated by commas with no brackets:
u distance along the lattice translation vector a
v distance along the lattice translation vector b
w distance along the lattice translation vector c
X=½ ,Y=½,Z=1
X=1,Y=½,Z=0 [½ ½ 1] [1 1 2]
[1 ½ 0] [2 1 0]
X=1,Y=0,Z=0 [1 0 0]
X = -1 , Y = -1 , Z = 0 [1ത 10]
ത
Crystal Direction
X =-1 , Y = 1 , Z = -1/6
We can move the vector to the origin. [-1 1 -1/6] [6ത 61ത ]
The cell volume, 𝑉 , can be calculated using the lattice translation vectors:
𝑉 = 𝒂 × 𝒃. 𝒄
Mathematically, this is a triple scalar product and can be used to calculate the
volume of any cell, with only a knowledge of the lattice translation vectors.
If the lattice parameters and interaxial angles are known, then:
𝑉 = 𝑎𝑏𝑐(1 − 𝑐𝑜𝑠2𝛼 − 𝑐𝑜𝑠2𝛽 − 𝑐𝑜𝑠2𝛾 + 2𝑐𝑜𝑠𝛼𝑐𝑜𝑠𝛽𝑐𝑜𝑠𝛾)1/2
𝑉 = 𝑎𝑏𝑐 (in case of orthogonal systems (α, β, γ = 90◦ ))
Problems on Crystal Direction
1.
2.
Point Coordinates z
111
Any point within a unit cell specified as c
fractional multiples of the unit cell edge
lengths. Position P specified as q r s;
convention: coordinates not separated by
commas or punctuation marks.
000
y
a b
x ·
z 2c
·
· ·
b y
The manner in which the 𝑞, 𝑟, and 𝑠 coordinates at point b
𝑃 within the unit cell are determined. The q coordinate Point coordinates for the
(which is a fraction) corresponds to the distance 𝑞𝑎 unit cell center are
along the 𝑥-axis, where 𝑎 is the unit cell edge length. a/2, b/2, c/2 ½½½
The respective 𝑟 and 𝑠 coordinates for the 𝑦 and 𝑧 axes
are determined similarly. Point coordinates for
unit cell corner are 111
Point Coordinates
Locate the point (1/4 1 ½)
Problem: Specify point coordinates for all the atom positions for a BCC unit cell.