First-principles study on the effects of selected alloying elements on the generalized stacking fault energies of nickel

Using first-principles calculations, the effects of selected alloying elements (e.g., Cr, Ti, Mn, Co, V, and Fe) on the generalized stacking fault energies, ductility, and twinning in pure nickel (Ni) are investigated. The impact of alloying on alteration in the deformation mode and mechanical properties of pure Ni was elucidated. The results show that Mn, Co, V, and Fe prefer to occupy the Ni sites in (111) planes. However, Cr and Ti are preferentially located inside the Ni grains. Evaluation of the Rice criterion for ductility revealed that the addition of Fe increases the ductility of Ni. Meanwhile, introducing Cr leads to a greater tendency of twinning-induced deformation in Ni. Rest of the alloying elements have a negligible effect on deformation. Furthermore, introducing alloying elements enhances the corrosion resistance of Ni in the following order: Co < Fe < Mn < V < Ti < Cr. The calculation results could provide theoretical guidance on the effect of alloying elements on the physical and chemical properties of Ni. Graphical abstract