Calculation of Number of Particles per Unit Cell of a Cubic Crystal System.

Keeping the following points in mind we can calculate the number of atoms in a unit cell.

An atom at the corner is shared by eight unit cells. Hence an atom at the corner contributes 1 ! to the unit cell An atom at the face is a shared by two unit cells

Contribution of each atom on the face is 1 " to the unit cell.

An atom within the body of the unit cell is shared by no other unit cell

Contribution of each atom within the body is 1 to the unit cell.

An atom present on the edge is shared by four unit cells

Contribution of each atom on the edge is 1 # to the unit cell. $y applying these rules% we can calculate the number of atoms in the different cubic unit cells of monoatomic substances.

fig ".#

Simple cubic
&n this type of unit cell% there are eight atoms at the corners and each such atom ma'es

contribution to the unit cell.

$ody centered cubic

(his type of unit cell has eight atoms at corners and one at the body center. )ach corner atom ma'es contribution and the atom at the body center belongs only to the particular unit cell. Hence% a body centered cubic unit cell has%

*ace centered cubic

A face centered cubic unit cell has one atom at each corner and one atom at each face center% being shared by two unit cells and ma'ing a

Hence% a face centered cubic unit cell has%

Assumption
&t is assumed that the atoms are hard spheres of identical si+e. Pac'ing is done in such a way that they occupy ma,imum a-ailable space. (his type of pac'ing is called close pac'ing. (he pac'ing of the spheres of e.ual si+e latices place as follows/

1.

fig ".0 1 Close pac'ing of spheres in one dimension Spheres are placed in a row forming the crystal edge.

fig ".2

fig ".3

". Rows can be combined in two ways to form crystal planes

a4 S.uare close pac'ing 1 Particles when placed in the ad5acent rows show a hori+ontal as well as -ertical alignment and form s.uares. b4 He,agonal close pac'ing 1 Pac'ing in e-ery ne,t row are placed in the depression between the particles of the first row. He,agonal close pac'ing with triangular -oids is more efficient.

6. Three-dimensional packing
He,agonal close pac'ing is the most efficient two dimensional close pac'ing. 7et us now consider a three dimensional pac'ing 'eeping a he,agonal close pac'ed pattern for layers. (wo types of arrangements are possible. a4 He,agonal close pac'ing 1 A$ A$ type of arrangement. b4 Cubic close pac'ing 1 A$C1A$C type of arrangement.

Solid circles represent layer A 8otted circles represent layer $ fig ".!

He,agonal Close Pac'ing

&n two1dimensional pac'ing% he,agonal close pac'ing is more efficient. &n three dimensions the second layer spheres are placed in the A -oids and $ -oids are unoccupied. &n the second layer there are C and 8 -oids. (he third layer is placed such that it co-ers the C -oids. (he third layer spheres are directly o-er the first layer leading to A$ A$ type of arrangement or he,agonal close pac'ing.

Cubic Close Pac'ing

9hen the third layer spheres are placed on the 8 -oids a layer different from layers A and $ is produced leading to A$C A$C ....... type of arrangement or cubic close pac'ing :CCP4 similar to face centered cubic. &t is similar to face centered cubic pac'ing. ),amples of HCP 1 ;g% <n% Cd ),amples of CCP 1 Na% K% *e% Cr= &n both the abo-e patterns of arrangements the ma,imum occupied shape is 32> of the a-ailable -olume. &n both HCP and CCP the coordination number is 1" because a sphere is in contact with 2 spheres in its own layer. &t touches three spheres in the layer abo-e and three in the layer below.

fig ".? 1 Co1ordination number in hcp and ccp

fig ".1@ 1 :i4 He,agonal close pac'ing

fig ".1@ 1 :ii4 Cubic close pac'ing