Stochastic simulation of dislocation glide in tantalum and Ta-based alloys

Abstract

We employ a kinetic Monte Carlo algorithm to simulate the motion of a 1 / 2 〈 1 1 1 〉 -oriented screw dislocation on a { 0 1 1 } -slip plane in body centered cubic Ta and Ta-based alloys. The dislocation moves by the kink model: double kink nucleation, kink migration and kink–kink annihilation. Rates of these unit processes are parameterized based upon existing first principles data. Both short-range (solute–dislocation core) and long-range (elastic misfit) interactions between the dislocation and solute are considered in the simulations. Simulations are performed to determine dislocation velocity as a function of stress, temperature, solute concentration, solute misfit and solute–core interaction strength. The dislocation velocity is shown to be controlled by the rate of nucleation of double kinks and the dependence of the double kink nucleation rate on stress and temperature are consistent with existing analytical predictions. In alloys, dislocation velocity depends on both the short- and long-range solute dislocation interactions as well as on the solute concentration. The short-range solute–core interactions are shown to dominate the effects of alloying on dislocation mobility. The present simulation method provides the critical link between atomistic calculations of fundamental dislocation and solute properties and large scale dislocation dynamics that typically employ empirical equations of motion.