Atomistic simulation of a NiZr model metallic glass under hydrostatic pressure

Compressive behavior of a model NiZr metallic glass under hydrostatic pressure is simulated using molecular dynamics. The equation of state obtained exhibits two distinct regimes, one at low and the other at high pressure, along with an intermediate region in between. The densification is associated with topological rearrangement of atoms at low pressure and hard-sphere-like compaction dictated by the strong interatomic repulsion at high pressure. Different from many isotropic materials, the atomic rearrangement in the metallic glass during compression is accompanied by strong local topological structure change and chemical short-range (re)ordering. The possibility of a pressure-induced phase transition is briefly discussed.