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

Wei, H., Liang, J. J., Sun, B. Z., Zheng, Q., Sun, X. F., Peng, P., Yao, X. and Dargusch, M. S. (2009) Site preference of Re in NiAl and valence band structure of NiAl containing Re: First-principles study and photoelectron spectrum. Applied Physics Letters, 94 23: 233104.1-233104.3. doi:10.1063/1.3152267

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Author Wei, H.
Liang, J. J.
Sun, B. Z.
Zheng, Q.
Sun, X. F.
Peng, P.
Yao, X.
Dargusch, M. S.
Title Site preference of Re in NiAl and valence band structure of NiAl containing Re: First-principles study and photoelectron spectrum
Journal name Applied Physics Letters   Check publisher's open access policy
ISSN 0003-6951
1520-8842
1077-3118
Publication date 2009-06-08
Year available 2009
Sub-type Article (original research)
DOI 10.1063/1.3152267
Open Access Status File (Publisher version)
Volume 94
Issue 23
Start page 233104.1
End page 233104.3
Total pages 3
Place of publication College Park, MD, United States
Publisher American Institute of Physics
Language eng
Subject 3101 Physics and Astronomy (miscellaneous)
Abstract 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.
Formatted abstract
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.
Keyword Ab initio calculations
Electronic-structure
Q-Index Code C1
Q-Index Status Provisional Code
Grant ID 50501024
Institutional Status UQ
Additional Notes Article # 233104

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Mechanical & Mining Engineering Publications
 
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Created: Thu, 03 Sep 2009, 17:58:01 EST by Mr Andrew Martlew on behalf of School of Mechanical and Mining Engineering