| By using the first-principles, electronic structure and point defects occupancy rule of Ni3Al alloy were studied. The approximate computation method of Ni3Al alloy was selected by comparing experimental results with the computation. The lattice constant, the formation enthalpy, cohesive energy and density of states of the supercell were computed. The results showed that: anti-site defect formation enthalpies were less than vacancy defects in Ni3Al alloy, NiAl was the most important anti-site defects in Ni3Al alloy. The alloy phase formed by V atoms into Ni3Al alloy system could play a role of strengthen, the Al sites were the most likely formation of defects in the Ni3Al alloy. |
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