On the formation and structure of Mn-Ni-Si Γ2 precipitates in steels

The Γ2-phase is postulated to form from solute clusters in neutron irradiated low-alloy steels. Density functional theory calculations were used to identify the ground state Γ2 structures with variation in Si and Ni contents. It was found that favourability of the Γ2-phase was proportional to Si content, however Si-Si first nearest neighbours reduced favourability. The substitutional enthalpies of Al, Cr, Cu, Fe, Ge, Hf, Mo, Nb, P, Ta, Ti, V, Zr, and vacancies into the ground state Γ2-phase structure from a ferrite matrix were calculated. It was found that Zr, Hf, Nb, Cu, Ti and Ta favourably substitute onto the Mn sites, Cu and P onto the Si sites and Cu onto the Ni sites and vacancies will substitute favourably onto all atomic sites. Finally, it is shown that, for ≤20 at% Fe concentrations, the Γ2-phase becomes more favourable than the bcc structure therefore it is plausible that the Γ2-phase could be thermodynamically stabilised provided these conditions are met