Shear Softening in a Metallic Glass: First-Principles Local-Stress Analysis.

Metallic glasses deform elastically under stress. However, the atomic-level origin of elastic properties of metallic glasses remain unclear. In this Letter using ab initio molecular dynamics simulations of the Cu_{50}Zr_{50} metallic glass under shear strain, we show that the heterogeneous stress relaxation results in the increased charge transfer from Zr to Cu atoms, enhancing the softening of the shear modulus. Changes in compositional short-range order and atomic position shifts due to the nonaffine deformation are discussed. It is shown that the Zr subsystem exhibits a stiff behavior, whereas the displacements of Cu atoms from their initial positions, induced by the strain, provide the stress drop and softening.