Site preference of Re in NiAl and valence band structure of NiAl containing Re: First-principles study and photoelectron spectrum

摘要

The site preference of Re in NiAl was studied using first-principles calculations. The calculation of formation energies of the NiAl alloys indicated the site preference of Re on the Ni sites. The valence band structures of the NiAl alloys were investigated by photoelectron spectroscopy. The valence band spectra of the NiAl with Re shifted away from the Fermi energy level so that the Ni d-band centroid moved to a higher energy by 0.25 eV as Re was added. Such a shift could be attributed to the Ni-Re interaction, which was supported by the photoelectron spectroscopy measurement.