Unveiling atomic-scale features of inherent heterogeneity in metallic glass by molecular dynamics simulations

Abstract

Heterogeneity is commonly believed to be intrinsic to metallic glasses (MGs). Nevertheless, how to distinguish and characterize the heterogeneity at the atomic level is still debated. Based on the extensive molecular dynamics simulations that combine isoconfigurational ensemble and atomic pinning methods, we directly reveal that MG contains flow units and the elastic matrix which can be well distinguished by their distinctive atomic-level responsiveness and mechanical performance. The microscopic features of the flow units, such as the shape, spatial distribution dimensionality, and correlation length, are characterized from atomic position analyses. Furthermore, the correlation between the flow units and the landscape of energy state, free volume, atomic-level stress, and especially the local bond orientational order parameter is discussed.