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, ‡}

Variation of bond lengths between the TM element X (X = Ru, Zn, and Ni) and its FNN host atoms normalized with respect to their respective equilibrium values during [110] tensile tests for Ni₂₃Al₈Ru, Ni₂₃Al₈Zn, and stoichiometric Ni₃Al. The left (right) inset shows the substitutional impurity atom X and its FNN atoms for X_Ni1-doped (X_Ni2-doped) alloys at zero strain. The purple, blue, and green balls represent Al, Ni, and X atoms, respectively. The red dashed lines in the insets mark the shortest X–Ni bond during the tensile loading.