Simulation of the influence of vacancies on the diffusion of interstitial atoms in FCC metals

The diffusion of interstitial atoms in fcc metals is simulated taking into account their interaction with vacancies by the method of molecular statics and the kinetic Monte Carlo method. A set of activation barrier values for various carbon-vacancy configurations is calculated by the method of molecular statics. The probabilities of the atomic jump from one equilibrium position to another are determined on the basis of the calculated activation barriers for these configurations. Using the calculated probabilities of the jump of a carbon atom into a vacancy, a model on the basis of the Monte Carlo method is developed for studying their diffusion migration. Carbon diffusion coefficients for the nickel-carbon system depending on temperature and the concentration of vacancies are calculated on the basis of the performed simulation.