Elasticity, Thermal Properties, and Molecular Dynamics Using Non-Empirical Tight-Binding

Abstract

ABSTRACTWe have further developed and applied a new non-empirical tight-binding total energy model to properties of Si, Xe, and Fe at high pressures. We have studied elasticity of various phases of each of these, demonstrating that the new model is applicable to a wide range of materials, including semiconductors, rare gases, and transition metals. We have used the particle-in-a-cell method to study the thermal equation of state of hep Fe and find excellent agreement with the shock equation of state. A molecular dynamics code has been developed based on this method, and we have studied the properties of Fe liquid at high pressures.