Vacancy–solute interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations

Vacancy–solute interactions play a crucial role in diffusion-controlled processes, such as ordering or decomposition, which occur in alloys under heat treatment or under irradiation. Detailed knowledge of these interactions is important for predicting long-term behavior of nuclear materials (such as reactor steels and nuclear-waste containers) as well as for advancing our general understanding of kinetic processes in alloys. Using first-principles calculations based on the density functional theory and employing the locally self-consistent Green’s function technique, we develop a database of vacancy–solute interactions in dilute alloys of bcc Fe with 3p (Al, Si, P, S), 3d (Sc–Cu), and 4d (Y–Ag) elements. Unrelaxed interactions within the first three coordination shells have been computed in the ferromagnetic state as well as in the paramagnetic (disordered local moment) state of the iron matrix. Magnetism is found to have a strong effect on the vacancy–solute interactions. Implications of the obtained results for interpreting the effects of vacancy trapping and enhanced impurity diffusion are discussed.

► Interactions of vacancies with 3p, 3d, and 4d impurities in bcc Fe are calculated ab initio.
► Ferromagnetic and disordered paramagnetic states of the Fe matrix are considered.
► Three groups of impurities whose interactions with vacancies strongly depend on magnetic order.
► Compound-formers (Al, Si, P, S), insoluble elements (Cu, Ag), and magnetic elements (Mn, Co, Ni).
► The results are applied to interpret anomalies of vacancy trapping and impurity diffusion.