Molecular Dynamics Simulation of Structural Characterization of Elastic and Inelastic Deformation in ZrCu Metallic Glasses

The nanoscopic deformation behaviors in a ZrCu metallic glass model during loading-unloading process under uniaxial compression have been analyzed on the basis of the molecular dynamics (MD). The reversible degree of shear origin zones (SOZs) is used as the structural indicator to distinguish the elastic deformation and inelastic deformation of ZrCu metallic glass at the atomic level. We find that the formation of SOZs is reversible at the elastic stage but irreversible at the inelastic stage during the loading and unloading processes. At the inelastic stage, the full-icosahedra fraction in SOZs is quickly reduced with increased strain and the decreasing process is also irreversible during the unloading processes.