An EAM interatomic potential for use in radiation effect simulations in the Fe-Cr system had been proposed. Here, this potential was used to calculate, by means of classical molecular dynamics, the diffusivity of solute Cr atoms in Fe-12%Cr random alloy. The Fe self-diffusivity was calculated as well, both in the alloy and in the pure metal, for comparison. In addition, the melting point for both the pure metal and the alloy, as predicted by the potential, was determined and a comparison between the efficiency of vacancy and interstitial mechanisms for diffusion was performed. This study permitted the validity of the potential to be checked against experimental data outside of its fitting range, while providing some insight into the description that this potential gave of irradiation effects. It was concluded that the present potential was capable of reproducing, with excellent accuracy, both the diffusion coefficient and the melting point in Fe and in Fe-Cr alloy. Atomic diffusion through interstitials was also seen to be a more efficient mechanism than through vacancies in these materials.

Atomic Scale Modelling of Chromium Diffusion and Melting in α-Iron and Iron-Chromium Alloys using High-Temperature Molecular Dynamics Simulation. Terentiev, D.A., Malerba, L., Olsson, P., Hou, M.: Proceedings of SPIE, 2004, 5400, 85-92