Dependence of mechanical properties on the site occupancy of ternary alloying elements in γ′-Ni3Al: Ab initio description for shear and tensile deformation

Dependence of mechanical properties on the site occupancy of ternary alloying elements in γ′-Ni₃Al: Ab initio description for shear and tensile deformation

Wen Minru¹, Xie Xing¹, Dong Huafeng^{1, †}, Wu Fugen², Wang Chong-Yu^{3, ‡}

Schematic illustration of Ni₃Al 32-atom 2× 2× 2 supercell. The Al and Ni atoms are denoted by purple and blue balls, respectively. The yellow shadow area represents the (111) slip plane.