First-principles calculations, based upon density functional theory, were made of the interactions of self-interstitials with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si). Different possible configurations of solute–dumbbell complexes were studied. Their binding energies were considered, as well as their relative stability. The migration of dumb-bells with a solute atom in their vicinity was also investigated. All these results were compared to some experimental ones obtained on dilute FeX model alloys. The results indicated that, for Mn solute atoms, diffusion via an interstitial mechanism was very likely.

Ab initio Calculations of Self-Interstitial Interaction and Migration with Solute Atoms in BCC Fe. E.Vincent, C.S.Becquart, C.Domain: Journal of Nuclear Materials, 2006, 359[3], 227-37