A quantitative criterion for predicting solid-state disordering during high strain rate deformation

A quantitative criterion for predicting the onset of disordering during high strain rate deformation is defined that is based on the potential energy (PE) per atom (PE/atom). The criterion is a necessary, but not sufficient condition to predict disorder. The stress state and loading direction of the crystal must allow deviatoric displacements that can induce disordering and the strain rate must be sufficiently high. The criterion is tested using molecular dynamics (MD) simulations for Ag over a range of a stress states and loading directions relative to the crystal axis. It is found that, above a minimum PE per atom of -2.70 ± 0.01 eV/atom, the crystal becomes unstable and disorders at temperatures well below the equilibrium melting temperature. This criterion is found to be independent of stress state and loading direction, and results suggest that it can be applied broadly to other material systems and to scenarios where deformation is non-uniform and time dependent. An example is given for its application to Au in shear. We show that the minimum critical PE for disordering under high strain rate loading is estimated by finding the equilibrium PE per atom at melting, which can be obtained from a single MD simulation for each material. An example is provided that illustrates how PE/atom can be used to predict where a simulated system is with respect to the disordering threshold without conducting multiple simulations.