Molecular dynamics simulations on the interactions between basal edge dislocation and point defects in magnesium at low temperature

Abstract In this work, we performed molecular dynamics (MD) simulations on the interactions between a basal edge   dislocation and point defects including vacancies and self-interstitial atoms in magnesium. Simulation results suggest that both self-interstitial atoms and vacancies have a blocking effect on dislocation motion, but the blocking effect of vacancies is much weaker than that of self-interstitial atoms. During interactions, self-interstitial atoms are absorbed and move with dislocation, and the edge dislocation climbs after absorbing self-interstitial atoms. In contrast, vacancies cannot be absorbed. To explain these observations, the binding energy and migration energy are calculated. The binding energy of both vacancies and self-interstitial atoms increases as they approach the dislocation core, seemingly indicating that they can be absorbed. However, the migration barrier of a vacancy is found to be about two orders in magnitude higher than that of a self-interstitial atom. Therefore, only self-interstitial atoms are absorbed, while vacancies cannot.