Comparison of valence-band structures of NiAl alloy containing Cr and Ti: Photoelectron spectrum and first-principles calculations

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

doi:10.1016/j.intermet.2010.02.004

Comparison of valence-band structures of NiAl alloy containing Cr and Ti: Photoelectron spectrum and first-principles calculations

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

School of Energy and Power Engineering

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

8 Scopus citations

Abstract

The effect of additions of Cr and Ti on the valence-band structures of NiAl alloys was investigated by a combination of photoelectron spectroscopy and first-principles calculations. The measurement of the ultraviolet photoelectron spectra (UPS) demonstrated that the Ni-d band centroid simultaneously moved towards higher energy by 5.26 eV as Ti and Cr were added. The charge transfer from Ti to Ni made the covalent bonding of the NiAl-Ti alloy become stronger due to the ionicity contribution from the Ni-Ti interactions. The Ni-Cr interactions reduced the directionality of the Ni-Al bonds, resulting in a uniform charge density. This meant that the covalent bonding present in the NiAl-Cr alloy exhibited some metallic bonding characteristics.

Original language	English
Pages (from-to)	1062-1066
Number of pages	5
Journal	Intermetallics
Volume	18
Issue number	5
DOIs	https://doi.org/10.1016/j.intermet.2010.02.004
State	Published - May 2010

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10.1016/j.intermet.2010.02.004

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title = "Comparison of valence-band structures of NiAl alloy containing Cr and Ti: Photoelectron spectrum and first-principles calculations",

abstract = "The effect of additions of Cr and Ti on the valence-band structures of NiAl alloys was investigated by a combination of photoelectron spectroscopy and first-principles calculations. The measurement of the ultraviolet photoelectron spectra (UPS) demonstrated that the Ni-d band centroid simultaneously moved towards higher energy by 5.26 eV as Ti and Cr were added. The charge transfer from Ti to Ni made the covalent bonding of the NiAl-Ti alloy become stronger due to the ionicity contribution from the Ni-Ti interactions. The Ni-Cr interactions reduced the directionality of the Ni-Al bonds, resulting in a uniform charge density. This meant that the covalent bonding present in the NiAl-Cr alloy exhibited some metallic bonding characteristics.",

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

year = "2010",

month = may,

doi = "10.1016/j.intermet.2010.02.004",

language = "英语",

volume = "18",

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journal = "Intermetallics",

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TY - JOUR

T1 - Comparison of valence-band structures of NiAl alloy containing Cr and Ti

T2 - Photoelectron spectrum and first-principles calculations

AU - Wei, H.

AU - Liang, J. J.

AU - Sun, B. Z.

AU - Peng, P.

AU - Zheng, Q.

AU - Sun, X. F.

AU - Dargusch, M. S.

AU - Yao, X.

PY - 2010/5

Y1 - 2010/5

N2 - The effect of additions of Cr and Ti on the valence-band structures of NiAl alloys was investigated by a combination of photoelectron spectroscopy and first-principles calculations. The measurement of the ultraviolet photoelectron spectra (UPS) demonstrated that the Ni-d band centroid simultaneously moved towards higher energy by 5.26 eV as Ti and Cr were added. The charge transfer from Ti to Ni made the covalent bonding of the NiAl-Ti alloy become stronger due to the ionicity contribution from the Ni-Ti interactions. The Ni-Cr interactions reduced the directionality of the Ni-Al bonds, resulting in a uniform charge density. This meant that the covalent bonding present in the NiAl-Cr alloy exhibited some metallic bonding characteristics.

AB - The effect of additions of Cr and Ti on the valence-band structures of NiAl alloys was investigated by a combination of photoelectron spectroscopy and first-principles calculations. The measurement of the ultraviolet photoelectron spectra (UPS) demonstrated that the Ni-d band centroid simultaneously moved towards higher energy by 5.26 eV as Ti and Cr were added. The charge transfer from Ti to Ni made the covalent bonding of the NiAl-Ti alloy become stronger due to the ionicity contribution from the Ni-Ti interactions. The Ni-Cr interactions reduced the directionality of the Ni-Al bonds, resulting in a uniform charge density. This meant that the covalent bonding present in the NiAl-Cr alloy exhibited some metallic bonding characteristics.

UR - https://www.scopus.com/pages/publications/77950020177

U2 - 10.1016/j.intermet.2010.02.004

DO - 10.1016/j.intermet.2010.02.004

M3 - 文章

AN - SCOPUS:77950020177

SN - 0966-9795

VL - 18

SP - 1062

EP - 1066

JO - Intermetallics

JF - Intermetallics

IS - 5

ER -

Comparison of valence-band structures of NiAl alloy containing Cr and Ti: Photoelectron spectrum and first-principles calculations

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