The critical importance of interstitial impurities in body-centred cubic metals was well established over many years. Ab initio calculations based on the density functional theory offer a powerful means to revisit this subject and the present article was focused on the interactions of C and N atoms with point defects in Fe. The structures and relative stabilities of different configurations as well as their formation and binding energies were determined. The consequences of the obtained results were discussed.

Ab initio Calculations of Some Atomic and Point Defect Interactions Involving C and N in Fe. C.S.Becquart, C.Domain, J.Foct: Philosophical Magazine, 2005, 85[4-7], 533-40