An atomistically informed kinetic Monte Carlo model for predicting solid solution strengthening of body-centered cubic alloys

In order to predict solid solution strengthening in body-centered cubic dilute substitutional alloys, we developed an atomistically informed kinetic Monte Carlo (kMC) model for screw dislocation motion, which is a major determinant of the yield strength of the BCC alloys. The kMC model only requires parameters obtainable using atomic simulations. The parameters in the developed kMC model were actually determined for Fe–Si dilute alloys using atomistically derived activation energies of kink-pair nucleation and kink migration as well as their stress dependencies. The activation energies were computed using the nudged elastic band method with developed interatomic potentials based on first-principles density functional theory. Eventually, the critical resolved shear stress (CRSS), activation volume of the dislocation glide, and their temperature and solute concentration dependencies were directly obtained by two dimensional kMC dislocation glide simulations. Our kMC model qualitatively reproduced the trends of experimentally observed temperature and concentration dependencies of CRSS, and thus it can naturally describe solid solution strengthening, and softening without any empirical information. In addition, the limitations of the two dimensional model, including single slip and lack of non-Schmid effect, are discussed, which results in quantitative difference with the experimental CRSS. •An atomistically informed kinetic Monte Carlo (kMC) model for screw dislocation motion is developed.•The parameters in the developed kMC model are determined using developed interatomic potentials based on density functional theory.•The critical resolved shear stress and activation volume of the dislocation motion and its temperature and solute concentration dependencies are computed using the kMC simulation.