FINITE-TEMPERATURE PROPERTIES OF MATERIALS FROM ANALYTICAL STATISTICAL-MECHANICS

An approximate and yet highly accurate analytical method for obtaining fundamental material properties over a wide range of temperatures fro m the interatomic potential without resorting to numerical simulation is presented. In this approach, classical statistical mechanics are co mbined with the local-harmonic method in order to obtain thermodynamic and mechanical properties of solids, including the free energy. Speci fically, we present results for a general Mie (Lennard-Jones m, n) pot ential. The dependence of these properties on potential parameters is examined and a number of results are summarized, We find that the anal ytical theory yields remarkably accurate results for such thermodynami c quantities as volume, energy, free energy and bulk modulus to temper atures approaching the melting point.