Thermodynamic analysis of the Livermore molecular-dynamics simulations of dislocation-mediated plasticity.

Results of recent large-scale molecular dynamics simulations of dislocation-mediated solid plasticity are compared with predictions of the statistical thermodynamic theory of these phenomena. These computational and theoretical analyses are in substantial agreement with each other in both their descriptions of strain-rate-dependent steady plastic flows and of transient stress peaks associated with initially small densities of dislocations. The comparisons between the numerical simulations and basic theory reveal inconsistencies in some conventional phenomenological descriptions of solid plasticity.