Point defect properties in iron chromium alloys

Abstract

The behavior of Fe-Cr alloys under irradiation is in part controlled by the characteristics of point defects generated by high energy collision. Radiation enhanced diffusion and radiation induced precipitation are among the mechanisms that lead to changes in the microstructure under irradiation, and are thus controlling effects such as swelling and a' precipitation. Point defects in Fe-Cr alloys are diverse in nature due to their interaction with a variety of local solute configurations. Ab initio results indicate that the magnetic structure of the alloy is critical in determining its energetics. The ability to model these properties with classic potentials is still to be proven. In this work a detailed comparison between ab initio and classic values of a variety of point defects configurations is performed, testing in this way the extent to which classic potentials can be reliably used for radiation damage studies, and evaluating the dependence of point defect formation energies on Cr concentration.