Free volume evolution in metallic glasses subjected to mechanical deformation

We define the Turnbull-Cohen free volume as the critical excess of the Voronoi volume of an atom less its core volume. Using molecular dynamics simulation we calculated the free volume change in two model binary metallic glasses undergoing tension and shear deformation. We show that the free volume change is an integral part of the deformation process; and the shear localization manifested as a shear band is directly related to the inhomogeneous distribution of the free volumes. Shear band formation may consist of two stages: the initial free volume production in the amorphous solids and the liquefaction of the regions with accumulated deformation strains. We show, for the first time, the formation of voids and the "vein" patterns on fracture surfaces at atomic scales; they are the combined result of the free volume change and loading and sample conditions.