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

    Author(s)
    Wei, H
    Liang, JJ
    Sun, BZ
    Zheng, Q
    Sun, XF
    Peng, P
    Dargusch, MS
    Yao, X
    Griffith University Author(s)
    Yao, Xiangdong
    Year published
    2010
    Metadata
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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.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.
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    Journal Title
    Philosophical Magazine Letters
    Volume
    90
    Issue
    4
    DOI
    https://doi.org/10.1080/09500830903520712
    Subject
    Condensed matter physics
    Solid state chemistry
    Physical properties of materials
    Materials engineering
    Mechanical engineering
    Publication URI
    http://hdl.handle.net/10072/37523
    Collection
    • Journal articles

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