Development of an EAM potential for simulation of radiation damage in Fe–Cr alloys

We have developed a set of EAM potentials for simulation of Fe–Cr alloys. By relaxing the requirement of reproducing the pressure–volume relation at short distances and by fitting to the thermal expansion coefficients of Fe and Cr, stability of the 〈1 1 0〉 self-interstitial could be obtained. For Cr, properties of the paramagnetic state were applied, providing a positive Cauchy pressure. Mixed Fe–Cr pair potentials were fitted to the calculated mixing enthalpy of ferromagnetic Fe–Cr. Simulation of thermal ageing in Fe–Cr alloys using the Fe–20Cr potential exhibited pronounced Cr-precipitation for temperatures below 900 K, a feature not observed at any temperature using a potential fitted to the mixing enthalpy of Fe–5Cr.