Abstract
We explored a new type alloy EAM potential (CLI-EAM) that the value of atomic electron density and pair potential between distinct atoms are obtained by Chen’s lattice inversion based on first-principles calculations. The alloy CLI-EAM potential acquired from NiAl alloy can also apply in Ni3Al successfully and the results of basic properties agreed with the experiments. The results of formation energy of point defects of NiAl and Ni3Al alloy indicate that the structural defects are anti-site defects of Al when enrichments of Al atoms.
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