Atomistic origin of stress overshoots and serrations in a CuZr metallic glass

In this work, we use molecular dynamics simulations to study the stress overshoots of metallic glass Cu50Zr50 in three scenarios (unloading-reloading, slide-stop-slide, and stress serrations) that are associated with shear band relaxation. We found that, after the elastic recovery effect is factored out, atomic volume in the shear band barely changes during compressive relaxation but decreases during tensile relaxation, while local fivefold symmetry increases consistently for both cases. We propose that the atomistic mechanism for the related stress overshoots is due to the relaxation of structural symmetry, instead of free volume, in the shear band. Upon unloading, a propagating shear band continues for some time before arrested, which results in a stress undershoot and could contribute to material fatigue under cyclic elastic loads. We did not directly observe stress serrations via molecular dynamics simulations due to the very high simulated strain rates. While athermal quasistatic simulations produce serrated flow stress, we note that such serrations result from global avalanches of shear events rather than the relaxation of the shear band. Our studies provide atomistic insights on shear-banding dynamics and deepen the understanding of inhomogeneous mechanical response of metallic glasses.