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# Lecture 3

## Atomic Packing Fraction

In crystallography, atomic packing factor (APF) or packing fraction is the
fraction of volume in a crystal structure that is occupied by atoms. It is
dimensionless and always less than unity. For practical purposes, the APF of
a crystal structure is determined by assuming that atoms are rigid spheres.
The radius of the spheres is taken to be the maximal value such that the
atoms do not overlap. For one-component crystals (those that contain only
one type of atom), the APF is represented mathematically by

N atomsVatoms v
APF

Vunit cell
V
where Natoms is the number of atoms in the unit cell, Vatom is the volume of an
atom, and Vunit cell is the volume occupied by the unit cell. It can be proven
mathematically that for one-component structures, the most dense
arrangement of atoms has an APF of about 0.74. In reality, this number can
be higher due to specific intermolecular factors. For multiple-component
structures, the APF can exceed 0.74.

## Number of atoms per unit cell:

For a cubic crystal it is seen that every corner atom in each
unit cell participates in the corner position with seven other
unit cells. Therefore each of the eight corner atoms in a cubic
unit cell contributes only 1/8 of an atom to the unit cell. Thus:
1. An atom lying at the corner of a cubic unit cell is shared
equally by eight unit cell and therefore counts for one eighth
of an atom.
2. An atom lying completely within a unit cell belongs wholly
to that cell.
3. An atom lying in the face of a unit cell belongs equally to
two unit cells and therefore, counts for one half for that
particular cell.
4. An atom lying on one edge of a unit cell is shared equally
by four unit cells and therefore, counts for one quarter of an
atom per unit cell.

## Therefore, we can express this mathematically by the following equation

The numbers of atoms per unit cell,

Nf

NC Ne
N NI

2
8
4

## Where, NI, number of atom at the body of the unit cell

Nc, number of atom at the corner of the unit cell
Nf, Number of atom at the face of the unit cell
Ne, number of atom at the edge of the unit cell

## Simple cubic (sc) cell:

As stated in the previous slide, each corner atom in a cubic cell is
shared by a total number of eight unit cells so that each corner atom
contributes only 1/8 of its effective part to a unit cell. Since there are
8 atoms at the 8 corner only for simple cubic structure, therefore total
contribution is equal to 8/8 = 1. Thus the number of atoms per unit
simple cubic cell is one.

## Face centered cubic (fcc) cell: Since each corner atom in a

cubic cell is shared by a total number of eight unit cells so that
each corner atom contributes only 1/8 of its effective part to a
unit cell. And each face centered atom is shared by two unit
cells so that each face centered atom contributes only of its
effective part to a unit cell. There are six faces of a cube and
there are eight corner atoms. So Number of atoms per unit face
centered cubic cell = 6/2 + 8/8 = 4

## Body centered cubic (bcc) cell: The contribution of body centered

atom to the unit cell is full, i.e., one. This is in addition to eight
corner atoms. There are only one body centered and there are eight
corner atoms in a body centered cubic cell . So number of atoms per
unit body centered cubic cell = 1+ 8/8 =2.

It is supposed that all the atoms in a crystal have the same size and are
touching each other. Thus the atomic radius is the half distance between
the centers of two neighboring atoms (half the distance between nearest
neighbors is a crystal). Atomic radius is denoted by r and expressed in
terms of cube edge element a. Atomic radius can be calculated by
assuming that atoms are spheres in contact in crystal.

## In the case of a simple cube, if r is the atomic radius and lattice

parameter is a then a = 2r or r = a/2. And area a 2 4r 2

## Figure: Atomic radius of a simple cubic cell.

In case of a body centered cube, the atoms touch each other along the
diagonal of the cube as shown below

## Figure: Atomic radius of a body-centered cubic cell

Obviously, the diagonal in this case is 4r. Also,
AC 2 AB 2 BC 2 a 2 a 2 2a 2
AD 2 AC 2 CD 2 2a 2 a 2 3a 2
a

4r
3

a 3
and 2r
2

a 3
r
4

16r 2
a
3
2

4r 2 3a 2

## In case of a face centered cube the atoms are in

contact along the diagonal of the faces as shown
below. The diagonal has a length of 4r.

## Figure: Atomic radius of a face-centered cubic cell

AC 2 AB 2 BC 2

4r 2 a 2 a 2 2a 2
r2

2 2
a
16

or, r

2
a
a
4
2 2

a 2 8r 2

## Atomic packing fraction of simple cubic unit cell

The unit cell of SC system has an atom at each corner, which are shared
by the adjoining eight cubes (Fig.). Obviously, each unit cell share 8
atoms one on each of its corners. Hence
Number of atoms in all corners = 81/8 = 1
Radius of an atom = r and
volume of cubic cell = a3 = (2r )3
APF is defined as the ratio of total volume of atoms
in a unit cell to the total volume of the unit cell. This
is also called relative density of packing (RDP). Thus
APF

## volume of unit cell

V

4 3
1 r

3
0

0
.
52

52
0
3
( 2r )
6
Thus the atoms are loosely packed. Polonium at a certain
temperature exhibits such structure.

## Atomic packing fraction of body centered cubic (bcc) unit cell

The unit cell of BCC system has an atom at each corner,
which are shared by the adjoining eight cubes and one at
the body centre (Fig. ). Obviously, each unit cell share 8
atoms one on each of its corners in addition to one atom
at the body centre. Hence the share of each cube = 1/8 th
of each corner atom.
Total no. of atoms =1/8 8 = 1 atom
BCC crystal has one atom at the centre = 1 atom
Total atoms in BCC unit cell = 1 + 1 = 2 atoms
Obviously, the diagonal in this case is 4r. Also,

AC 2 AB 2 BC 2 a 2 a 2 2a 2
AD 2 AC 2 CD 2 2a 2 a 2 3a 2
4r 2 3a 2
4r
a
3

a 3
and 2r
2

## So volume occupied by the atoms in the unit cell

3
2

4 3
4 3 3
3 3
v 2 r 2 3 a
a
3
3 4
8
Volume of the unit cell V = a3
3 3
a
v
3
APF 8 3
68%
V
a
8

## Atomic packing fraction of face centered cubic (fcc) unit cell

Since each corner atom in a cubic cell is shared by a
total number of eight unit cells so that each corner
atom contributes only 1/8 of its effective part to a unit
cell. And each face centered atom is shared by two unit
cells so that each face centered atom contributes only
of its effective part to a unit cell. There are six faces
and there are eight corner atoms in a fcc unit cell. So
Number of atoms per unit face centered cubic cell =
6/2 + 8/8 = 4

## Obviously, AC in this case is 4r

AC 2 AB 2 BC 2

4r 2 a 2 a 2 2a 2
2
r
a
3
4
4 3 16 2 2 3
3
Volume of 4 atoms, v 4 r 3 a
a
3
3 4
3 2

APF

v 3 2

V
a3

a3

3 2

74%

## Hexagonal Closed Packed (hcp)

In hexagonal closed packed (hcp) structure unit cell contains one
atom at each corner of the hexagonal prism, one atom at each at
the center of the hexagonal faces and three more atoms within the
body of the cell. This type of structure is denser than the simple
hexagonal structure. Total number of atoms inside is 6.
Hexagonal Closed Packed

A sites
c

B sites
A sites
a
a=2r

Each corner atoms is shared by 6 other unit lattices or each corner has 1/6
atom. Number of atoms in upper hexagonal plane 1 6 1
6

## Number of atoms in lower hexagonal plane 1 6 1

6
We note that each face central atom is shared by two unit cells which
means upper and lower planes contain 1 atom each.
2
Total number of central atoms in both, upper and lower planes = 1/22 = 1
And also there are three interstitial atoms.
So, Total number of atoms in hcp crystal = 1+ 1 + 1 + 3 = 6
Volume of the atoms, v 6. 4 r 3
3

2
6

0.74 74%

Thanks to all