Abstract
Generalized gradient approximation (GGA) of the density function theory (DFT) was applied to calculate many properties including density of states, population analysis and electron density in NiAl and NiAl(Fe) to investigate the mechanism of improving room temperature ductility of B2-NiAl by Fe. It was shown that the strong bond to Al p and Ni d hybridization, which leads to the embrittlement of B2-NiAl at room temperature. Addition of Fe, which is beneficial to improve ambient ductility of B2-NiAl, weakens the impact of the bond to Al p and Ni d hybridization and enhances the interaction among next-nearest-neighbor Ni atoms to make the charge distribution uniform along <100>.
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