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

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

doi:10.1063/1.3152267

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

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

School of Energy and Power Engineering

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

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

4 Scopus citations

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.

Original language	English
Article number	233104
Journal	Applied Physics Letters
Volume	94
Issue number	23
DOIs	https://doi.org/10.1063/1.3152267
State	Published - 2009

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10.1063/1.3152267

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

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.",

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

year = "2009",

doi = "10.1063/1.3152267",

language = "英语",

volume = "94",

journal = "Applied Physics Letters",

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publisher = "American Institute of Physics",

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

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 - Yao, X.

AU - Dargusch, M. S.

PY - 2009

Y1 - 2009

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/67649111356

U2 - 10.1063/1.3152267

DO - 10.1063/1.3152267

M3 - 文章

AN - SCOPUS:67649111356

SN - 0003-6951

VL - 94

JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 23

M1 - 233104

ER -

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

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