Assessing the magnetic order dependent gamma-surface of Cr-Co-Ni alloys

In order to efficiently explore the nearly infinite composition space in multicomponent solid solution alloys for reaching higher mechanical performance, it is important to establish predictive design strategies using computation-aided methods. Here, using ab initio calculations we systematically study the effects of magnetism and chemical composition on the generalized stacking fault energy surface (gamma-surface) of Cr-Co-Ni medium entropy alloys and show that both chemistry and the coupled magnetic state strongly affect the gamma-surface, consequently, the primary deformation modes. The relations among various stable and unstable stacking fault energies are revealed and discussed. The present findings are useful for studying the deformation behaviors of Cr-Co-Ni alloys and facilitate a density functional theory based design of transformation-induced plasticity and twinning-induced plasticity mechanisms in Cr-Co-Ni alloys