First-principles calculations of the formation and migration energies of defect-phosphorous complexes in bcc Fe and fcc Ni

Yamaguchi, Masatake   ; Ebihara, Kenichi   ; Nishiyama, Yutaka ; Onizawa, Kunio ; Matsuzawa, Hiroshi*

From first-principles (using VASP), we calculated the energy parameters such as the formation and migration energies of point defect (vacancy or interstitial) and the defect-phosphorous (P) complexes in bcc Fe and fcc Ni. For bcc Fe system, the stability of a Fe-P mixed dumbbell pair and an interstitial P are similar with each other. Although there are some differences, our results are in overall agreement with the other previous results using SIESTA code. For fcc Ni system, on the other hand, the Ni-P mixed dumbbell cannot be stabilized and thus only interstitial P is formed.