Finite-temperature screw dislocation core structures and dynamics in α-titanium

Abstract A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an 〈 a 〉 screw dislocation in α -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. Dislocation random walk 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.