Precipitation kinetics of Cu in FeCu and FeCuX (X=B, N, and BN) alloys using kinetic Monte Carlo simulations

Abstract

We employed kinetic Monte Carlo simulations to investigate the precipitation of Cu in FeCu and FeCuX (X=B, N, and BN) alloys. The parameters of kinetic Monte Carlo simulations were obtained through first-principles calculations. In this study, we utilized a vacancy-mediated model that considers the migration barriers dependent on local impurity atomic environments. The dynamical stability of both FeCu and FeCuX (X=B, N, and BN) alloys was examined by the virtual crystal approximation method. Through the assessment of advancement factor, cluster number density, and mean cluster radius, the simulation results indicated that both B and N promote precipitation of Cu. While B doping has a minor effect, N doping significantly promotes Cu precipitation.