Abstract
The site preference of co-alloying elements pair W-X (Cr, Mo, W, Re and Ru) in Ni3Al system and the co-alloying elements pair strengthen the shear deformation resistance of Ni3Al were investigated using the first principles density functional theory. It was found that the atom pair preferred Al-Al site. The shear resistance of Ni3Al was significantly improved by alloying atom pairs, where W-Re and W-W were most beneficial for ideal shear strength, respectively. The result of electronic structure shown that the strong interaction between the alloy atoms and their common FNN Ni atoms was the strengthening mechanism.
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