Helmholtz free energy and equation of state of an fcc crystal with the interaction of hard sphere Yukawa potential

Abstract

The Helmholtz free energy and equation of the state of an fcc crystal are calculated, where the interaction between the molecules is hard sphere-Yukawa potential. Here the perturbational density functional method is used. This method is introduced by Ebner and co-workers. In this method the density functional Taylor expansion is applied for the crystal configuration up to second order. And for the uniform parts an exact expression is used. The results are compared with those obtained by Monte Carlo computer simulation. The agreement is good.

Keywords

• free energy
• equation of state
• freezing
• density functional