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

H. Wei; J. J. Liang; B. Z. Sun; Q. Zheng; X. F. Sun; P. Peng; M. S. Dargusch; X. Yao

doi:10.1080/09500830903520712

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

H. Wei
, J. J. Liang
, B. Z. Sun
, Q. Zheng
, X. F. Sun
, P. Peng
, M. S. Dargusch
, X. Yao

能源与动力工程学院

CAS - Institute of Metal Research
University of Queensland
Northeastern University China
Hunan University

科研成果: 期刊稿件 › 文章 › 同行评审

3 引用（Scopus）

摘要

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.

源语言	英语
页（从-至）	225-232
页数	8
期刊	Philosophical Magazine Letters
卷	90
期	4
DOI	https://doi.org/10.1080/09500830903520712
出版状态	已出版 - 4月 2010

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title = "Site preference of ru in NiAl and valence band structure of NiAl containing Ru: First-principles study and photoelectron spectrum",

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.",

keywords = "Auger electron spectroscopy (AES), NiAl-Ru alloys, Valence band structure",

author = "H. Wei and Liang, \{J. J.\} and Sun, \{B. Z.\} and Q. Zheng and Sun, \{X. F.\} and P. Peng and Dargusch, \{M. S.\} and X. Yao",

year = "2010",

month = apr,

doi = "10.1080/09500830903520712",

language = "英语",

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T1 - Site preference of ru in NiAl and valence band structure of NiAl containing Ru

T2 - First-principles study and photoelectron spectrum

AU - Wei, H.

AU - Liang, J. J.

AU - Sun, B. Z.

AU - Zheng, Q.

AU - Sun, X. F.

AU - Peng, P.

AU - Dargusch, M. S.

AU - Yao, X.

PY - 2010/4

Y1 - 2010/4

N2 - 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.

AB - 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.

KW - Auger electron spectroscopy (AES)

KW - NiAl-Ru alloys

KW - Valence band structure

UR - https://www.scopus.com/pages/publications/77951239402

U2 - 10.1080/09500830903520712

DO - 10.1080/09500830903520712

M3 - 文章

AN - SCOPUS:77951239402

SN - 0950-0839

VL - 90

SP - 225

EP - 232

JO - Philosophical Magazine Letters

JF - Philosophical Magazine Letters

IS - 4

ER -

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

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