Deffect energetics in FeCr from empirical interatomic potentials

Abstract

We present a comparative study between two empirical potentials for the study of FeCr alloys. Vacancy, self- and mixed interstitials formation energies are investigated for both potentials in pure bcc Fe and pure bcc Cr. These results are compared to DFT values reported in literature. Some small Cr clusters in substitutional positions have also been studied in bcc Fe. Finally we have performed some calculations of the vacancy formation energy (Ev) depending on Cr concentration