Point defect properties of the VCrMnFe0.33 multi-principal alloy from first-principles calculations

Abstract

We performed first-principles calculations to explore the point defect formation and migration properties and the corresponding chemical environment effects for a bcc VCrMnFe 0.33 multi-principal alloy. The results indicate that the vacancy formation energies vary with local environment, and vacancies favor Mn-rich surroundings. The exchange between vacancies and V atoms presents lower energy barriers due to the large atomic size of V. Moreover, interstitial calculations found that [110] direction dumbbells take up more than 93%, suggesting a slow defect diffusion. The large V interstitials can substitute neighboring atoms and leave the squeezed atom forming dumbbells with its surroundings. Our investigation indicates that this low-activation multi-principal alloy may exhibit promising irradiation resistance due to its special defect properties. All data generated or analyzed during this study are included in this published article.