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While glasses are ubiquitous in natural and manufactured materials, the atomic-level mechanisms governing their deformation and how these mechanisms relate to rheological behavior are still open questions for fundamental understanding. Using atomistic simulations spanning nearly 10 orders of magnitude in the applied strain rate we probe the atomic rearrangements associated with 3 characteristic regimes of homogeneous and heterogeneous shear flow. In the low and high strain-rate limits, simulation results together with theoretical models reveal distinct scaling behavior in flow stress variation with strain rate, signifying a nonlinear coupling between thermally activated diffusion and stress-driven motion. Moreover, we find the emergence of flow heterogeneity is closely correlated with extreme values of local strain bursts that are not readily accommodated by immediate surroundings, acting as origins of shear localization. The atomistic mechanisms underlying the flow regimes are interpreted by analyzing a distance matrix of nonaffine particle displacements, yielding evidence of various barrier-hopping processes on a fractal potential energy landscape (PEL) in which shear transformations and liquid-like regions are triggered by the interplay of thermal and stress activations. 

Molecular processes of creep in metallic glass thin films are simulated at experimental timescales using a metadynamics-based atomistic method. Space–time evolutions of the atomic strains and nonaffine atom displacements are analyzed to reveal details of the atomic-level deformation and flow processes of amorphous creep in response to stress and thermal activations. From the simulation results, resolved spatially on the nanoscale and temporally over time increments of fractions of a second, we derive a mechanistic explanation of the well-known variation of creep rate with stress. We also construct a deformation map delineating the predominant regimes of diffusional creep at low stress and high temperature and deformational creep at high stress. Our findings validate the relevance of two original models of the mechanisms of amorphous plasticity: one focusing on atomic diffusion via free volume and the other focusing on stress-induced shear deformation. These processes are found to be nonlinearly coupled through dynamically heterogeneous fluctuations that characterize the slow dynamics of systems out of equilibrium.