A variational theory of classical solids

Kang, Hong Seok; Ree, Francis H.
August 1993
Journal of Chemical Physics;8/15/1993, Vol. 99 Issue 4, p2985
Academic Journal
We present a variational theory of classical solids based on an inverse 12th-power repulsive reference system. The reference system is in turn represented by a hard-sphere system and an analytic term which is similar to the term accounting for the softness of the inverse 12th-power repulsion in Ross’s variational theory of fluids. Thermodynamic properties of the Lennard-Jones, exponential-six, and inverse nth-power repulsive (n=4, 6, and 9) systems are calculated for a face-centered cubic phase. At densities slightly above the melting lines to densities where atomic vibrations are nearly harmonic, calculated results are in close agreement with Monte Carlo data performed in this and previous work. For a hexagonal close-packed phase, lattice dynamics calculations are carried out to show that the present variational theory gives reliable results, just as it does for the fcc phase. Comparisons with results from our recent solid-state perturbation theory are also discussed.


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