Atomistic simulation and modeling of localized shear deformation in metallic glasses

Since the end of 1980s, bulk metallic glasses became available for various multi-component alloys. Because bulk metallic glasses are applicable to structural materials, their mechanical properties have become a matter of great interest in these decades. A characteristic feature of plastic deformation of metallic glasses at the ambient temperature is the localized shear deformation. Since we have no appropriate experimental technique, unlike crystalline matter, to approach microscopic deformation process in amorphous materials, we have to rely on computer simulation studies by use of atomistic models to reveal the microscopic deformation processes. In this article, we review atomistic simulation studies of deformation processes in metallic glasses, i.e., local shear transformation (LST), structural characterization of the local shear transformation zones (STZs), deformation-induced softening, shear band formation and its development, by use of elemental and metal–metal alloy models. We also review representative microscopic models so far proposed for the deformation mechanism: early dislocation model, Spaepen’s free-volume model, Argons’s STZ model and recent two-state STZ models by Langer et al.