Kinetic Monte Carlo modeling of dislocation motion in BCC metals

We present a kinetic Monte Carlo (kMC) simulation method for modeling screw dislocation motion in BCC metals on the micron–second scales, using inputs from atomistic simulations of core mechanisms on the angstrom–picosecond scale. The simulations use atomistic input such as double-kink nucleation energy and kink mobility, include linear elastic (Peach–Koehler) interactions between dislocation segments, and predict overall dislocation velocity at different temperature and stress states. In addition, an important mechanism, namely, the spontaneous superjog growth and debris loop nucleation, is identified in the kMC simulation as an important factor controlling the dislocation motion in the high stress and medium temperature regime.