Ab initio study of foreign interstitial atom (C, N) interactions with intrinsic point defects in α-Fe -: art. no. 144112

The behavior of carbon and nitrogen atoms in iron based solid solution is studied by ab initio density-functional-theory calculations. The interaction of a C or a N atom in alpha-Fe with a vacancy, other C or N interstitials as well as self-interstitial atoms is discussed and compared to known experimental results. The migration of these two foreign interstitial atoms is determined in pure Fe or when a vacancy is present in the supercell. According to our results, there is a strong binding energy of C or N with vacancies, whereas a repulsion is observed with self-interstitial atoms. Furthermore, a vacancy can trap up to two C, and a covalent bonding forms between the two C atoms. The situation is not as clear for N atoms, and a competition between the formation of N-V pairs and NN-V triplets is very probable.