Microscopic structural evolution during elastic deformation of Fe65Mo14C15B6 amorphous alloy studied by ab initio molecular dynamics simulations

► Atomic structure changes of Fe-based metallic glass during elastic deformation. ► The atomic structure can be characterized by two types of clusters. ► In elastic deformation, the volume reduces due to the Fe-metal bonds. ► When yielding, some of the Fe-centered clusters were destructed.