Properties of Crystalline Argon, Krypton, and Xenon Based upon the Born and Huang Method of Homogeneous Deformations. I. Zero-Pressure Thermal and Elastic Data

Abstract

The thermodynamic properties of solid argon, krypton, and xenon have been calculated for a two-body central force potential. Anharmonic contributions due to thermal expansion have been taken into account via a quasiharmonic calculation based upon the Born and Huang method of homogeneous deformations. The nonarbitrarily adjustable parameters of the Morse potential have been obtained from the solid-state bulk properties in a recursive refinement procedure. For those thermal properties sensitivity dependent upon the dilatation of the lattice the calculations become valid only for temperatures less then $\frac{1}{3} T_M$.