Transition from elasticity to plasticity in Zr35Cu65 metallic glasses: A molecular dynamics study

•The emergence of plasticity in metallic glasses is investigated at the atomic level.•Simulation reproduces the images of the evolution of plasticity in metallic glass.•The simulation results are in good agreement with experiments and theories.•This simulation can predict the deformation mode with different strain stages.

The transition from elasticity to plasticity in Zr35Cu65 metallic glass is investigated via molecular dynamics simulations. The plasticity is observed to be accompanied by the structural inhomogenity, which is manifested by the rearrangement of the polyhedra. Meanwhile, the interpenetrating icosahedral cluster network is partly destroyed upon the transition, which introduces free volume. A structural model is proposed to illustrate the transition.