NONADDITIVE LENNARD-JONES MODEL FOR THE STRUCTURE OF NI33Y67 METALLIC-GLASS - INTEGRAL-EQUATION AND MOLECULAR-DYNAMICS CALCULATIONS

Integral equation calculations and a molecular dynamics simulation of a quench from melt to glass are presented for a binary mixture modelli ng the prototype metallic glass Ni33Y67 with non-additive Lennard-Jone s interactions. The interaction parameters are mainly determined from structural data on crystalline Ni-Y alloys at several compositions and are consistent with those previously derived by fitting diffraction d ata of the amorphous phase. From the molecular dynamics results we can assess the ability of such a simple two-body potential to reproduce e xperimental neutron diffraction results for a metallic glass with stro ng chemical and topological short-range order. Moreover we provide dir ect evidence supporting our previous usage of thermodynamically consis tent integral equations of the theory of liquids to describe pair corr elation functions in glassy mixtures.