A modified version of the concentration-dependent model potential (Caro, 2005) was developed to study defects in Fe–Cr for different Cr concentrations. A comparison between this new potential and density functional theory results for a variety of point defect configurations was performed in order to test its reliability for radiation damage studies. The effect of Cr concentration on the vacancy formation energy in Fe–Cr alloys was analyzed in detail. This study showed a linear dependence of the vacancy formation energy on Cr concentration for values above 6% of Cr. However, the formation energy deviates from the linear interpolation in the region below 6% Cr concentration. In order to understand this behavior, the influence of the relative positions between Cr atoms and vacant sites on the vacancy formation energy was studied

Formation Energy of Vacancies in FeCr Alloys: Dependence on Cr Concentration. E.del Rio, J.M.Sampedro, H.Dogo, M.J.Caturla, M.Caro, A.Caro, J.M.Perlado: Journal of Nuclear Materials, 2011, 408[1], 18-24