A detailed study of atomic-scale rearrangements in sheared metallic glasses

The present study focuses on the molecular dynamics of a model Cu–Ti metallic glass undergoing shear deformation. Numerical findings indicate that deformation induces atomic coordination changes and local irreversible rearrangements. These two processes are intimately connected with each other. In particular, at least one coordination change is observed at the onset of any given rearrangement. It is also shown that coordination changes and rearrangements are preceded by a local increase of atomic stresses as well as by the emergence of local gradients in atomic stress and atomic volume.

► A shear-deformed Cu–Ti metallic glass is studied by molecular dynamics. ► Deformation induces atomic coordination changes and irreversible rearrangements. ► At least one coordination change precedes the onset of any given rearrangement. ► Coordination changes are preceded by a local increase of atomic stresses.