Molecular-dynamics computer simulation of amorphous molybdenum-germanium alloys

Abstract

A set of effective two-body and three-body empirical interatomic potentials are proposed for describing the short-range structure of amorphous alloys of molybdenum and germanium. Molecular-dynamics computer simulation calculations were performed for these alloys for a wide range of compositions with use of these potentials. The resulting structures have radial distribution functions, differential distribution functions, and partial distribution functions that are in very good agreement with recent x-ray scattering experiments of Kortright and Bienenstock for all the compositions studied. The experimental observation is confirmed that Mo atoms do not substitute into the germanium random network at low Mo concentrations. The calculations predict that at low concentrations the metal atoms tend to cluster together and that they significantly distort the random tetrahedral network of the germanium atoms in their vicinity.