Kinetic Monte Carlo approach to modeling dislocation mobility

Abstract

We describe a kinetic Monte Carlo (kMC) approach to modeling dislocation motion, directly linking the energetics of dislocation kink nucleation and migration on the atomistic scale with the experimental data on the microscale. A study of planar glide of screw dislocation in Si, an ideal test-bed for our method is first discussed, followed by preliminary results for a more complicated problem, three-dimensional motion of screw dislocation in BCC metals. We find that accuracy of the model predictions, even in the favorable case of Si, cannot claim to be quantitative because of uncertainties in the atomistic results for kink energetics. On the other hand, the kMC method is useful for qualitatively probing the mechanisms controlling dislocation motion, and it is capable of providing plausible explanation of some puzzling features of the experimental data.