Finite-temperature screw dislocation core structures and dynamics in $\hat{I}\pm$-titanium

Abstract

A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an $⟨\mathbf{a}⟩$ screw dislocation in $\hat{I}\pm$-Ti. The free energy barriers for the core dissociation transitions and Peierls barriers for dislocation glide as a function of temperature are extracted from the MD simulations (based on Machine Learning interatomic potentials and optimization); these form the input to kMC simulations. Random walk dislocation trajectories from kMC agree well with those predicted by MD. On some planes, dislocations move via a locking-unlocking mechanism. Surprisingly, some dislocations glide in directions that are not parallel with the core dissociation direction. The MD/kMC multiscale method proposed is applicable to dislocation motion in simple and complex materials (not only screw dislocations in Ti) as a function of temperature and stress state.