Comparatively studying the local atomic structures of metallic glasses upon cyclic-loading by computer simulations

Abstract

Based on a newly constructed Ni–Zr potential, Molecular dynamics and Monte Carlo simulations predict the amorphization driving force for each alloy and pinpoint the optimized value of 40 at% Zr. Through a variety of local structural analysis methods, it is revealed that Ni_xZr_100−x MGs exhibit a combination of icosahedral-, fcc- and hcp-like configurations, while the icosahedra or distorted icosahedra cover a dominant fraction. Interestingly, the lower-CN clusters, such as 〈0,2,8,1〉, may play a significant role in atomic mobility, while the icosahedron is less sensitive to the faster mobility.