Kinetic Monte Carlo method for dislocation migration in the presence of solute

Abstract

We present a kinetic Monte Carlo method for simulating dislocation motion in alloys within the framework of the kink model. The model considers the glide of a dislocation in a static, three-dimensional solute atom atmosphere. It includes both a description of the short-range interaction between a dislocation core and the solute and long-range solute-dislocation interactions arising from the interplay of the solute misfit and the dislocation stress field. Double-kink nucleation rates are calculated using a first-passage-time analysis that accounts for the subcritical annihilation of embryonic double kinks as well as the presence of solutes. We explicitly consider the case of the motion of a 〈111〉-oriented screw dislocation on a {011}-slip plane in body-centered-cubic Mo-based alloys. Simulations yield dislocation velocity as a function of stress, temperature, and solute concentration. The dislocation velocity results are shown to be consistent with existing experimental data and, in some cases, analytical models. Application of this model depends upon the validity of the kink model and the availability of fundamental properties (i.e., single-kink energy, Peierls stress, secondary Peierls barrier to kink migration, single-kink mobility, solute-kink interaction energies, solute misfit), which can be obtained from first-principles calculations and/or molecular-dynamics simulations. © 2005 The American Physical Society.