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 modelling the prototype metallic glass Ni33Y67 with non-additive Lennard-Jones 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 data of the amorphous phase. From the molecular dynamics results we can assess the ability of such a simple two-body potential to reproduce experimental neutron diffraction results for a metallic glass with strong chemical and topological short-range order. Moreover we provide direct evidence supporting our previous usage of thermodynamically consistent integral equations of the theory of liquids to describe pair correlation functions in glassy mixtures.