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

Wei, H., Liang, J. J., Sun, B. Z., Zheng, Q., Sun, X. F., Peng, P., Dargusch, M. S. and Yao, X. (2010) Site preference of Ru in NiAl and valence band structure of NiAl containing Ru: First-principles study and photoelectron spectrum. Philosophical Magazine Letters, 90 4: 225-232. doi:10.1080/09500830903520712

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Author Wei, H.
Liang, J. J.
Sun, B. Z.
Zheng, Q.
Sun, X. F.
Peng, P.
Dargusch, M. S.
Yao, X.
Title Site preference of Ru in NiAl and valence band structure of NiAl containing Ru: First-principles study and photoelectron spectrum
Journal name Philosophical Magazine Letters   Check publisher's open access policy
ISSN 1362-3036
0950-0839
Publication date 2010
Sub-type Article (original research)
DOI 10.1080/09500830903520712
Volume 90
Issue 4
Start page 225
End page 232
Total pages 8
Place of publication Abingdon, Oxford, U.K.
Publisher Taylor & Francis
Collection year 2011
Language eng
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.
Keyword NiAl-Ru alloys
valence band structure
Auger electron spectroscopy (AES)
Auger parameter
Ab-initio
Alloys
magnetism
Additions
System
Energy
Atoms
CR
RE
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes First Published on: 27 January 2010

Document type: Journal Article
Sub-type: Article (original research)
Collections: Faculty of Engineering, Architecture and Information Technology Publications
Official 2011 Collection
 
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Created: Sun, 18 Apr 2010, 00:01:34 EST