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Abstract
The site preference of Ru in NiAl was studied using first-principles calculations. The calculation of formation energies indicated that the site preference of Ru was on the Ni sites. The valence band (VB) structures of the NiAl alloys were investigated by photoelectron spectroscopy. The VB spectra of the NiAl–Ru alloy was shifted away from the Fermi level so that the Ni d-band centroid moved to a higher energy by 7.77 eV as Ru was added. Such a shift revealed that the Ni–Ru interactions gave a significant contribution to the VB structure of the NiAl–Ru alloy.
Acknowledgements
This work was supported by a grant from the Major State Basic Research Development Program of China (973 Program) (No. B001360906) and from the National Natural Science Foundation of China (NSFC) (Nos. 50501024, 50671102 and 50771044). The Australian author would also like to acknowledge the support of CAST cooperative Research Center.