First-principles study of interactions between substitutional solutes in bcc iron

Abstract Using density functional theory based calculations, employing the locally self-consistent Green's function method and the projected augmented wave method, we develop a database of solute–solute interactions in dilute alloys of bcc Fe. Interactions within the first three coordination shells are computed for the ferromagnetic state as well as for the paramagnetic (disordered local moment) state of the iron matrix. The contribution of lattice relaxations to the defect interaction energy is investigated in the ferromagnetic state. Implications of the obtained results for modeling the phenomena of point defect clustering and phase precipitation in bcc Fe-based alloys and steel are discussed.