Ion-electron interaction in molecular-dynamics cascades

Abstract

We propose a simple model to incorporate inelastic energy losses into molecular-dynamics simulations of high-energy radiation damage, which at the same time describes the metallic thermal conductivity by coupling the ions to a thermal reservoir. Both expressions are based on a local-density description of stopping power. We provide an empirical expression to describe the strength of the ion-electron coupling, which is a function of the local electronic density. The model is then adequate to those simulations where the ion-ion interactions are obtained from many-body potentials based on density-functional formalism.