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

School of Energy and Power Engineering

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

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.

Original language	English
Pages (from-to)	225-232
Number of pages	8
Journal	Philosophical Magazine Letters
Volume	90
Issue number	4
DOIs	https://doi.org/10.1080/09500830903520712
State	Published - Apr 2010

Keywords

Auger electron spectroscopy (AES)
NiAl-Ru alloys
Valence band structure

Access to Document

10.1080/09500830903520712

Cite this

@article{3ae81ca7829a4058ae5fdbfb36861049,

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",

volume = "90",

pages = "225--232",

journal = "Philosophical Magazine Letters",

issn = "0950-0839",

publisher = "Taylor and Francis Ltd.",

number = "4",

}

TY - JOUR

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

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this