Finite-temperature properties of materials from analytical statistical mechanics

Abstract

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