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

被引：3
|
作者：
Wei, H. [1 ,2 ]
Liang, J. J. [1 ]
Sun, B. Z. [3 ]
Zheng, Q. [1 ]
Sun, X. F. [1 ]
Peng, P. [4 ]
Dargusch, M. S. [2 ]
Yao, X. [5 ]
机构：
[1] CAS, Inst Met Res, Superalloys Div, Shenyang 110016, Peoples R China
[2] Univ Queensland, Sch Engn, Cooperat Res Ctr, CAST, Brisbane, Qld 4072, Australia
[3] Northeastern Univ, Sch Sci, Shenyang 110004, Peoples R China
[4] Hunan Univ, Coll Mat Sci & Engn, Changsha 410082, Hunan, Peoples R China
[5] Univ Queensland, Sch Engn, Brisbane, Qld 4072, Australia
来源：
PHILOSOPHICAL MAGAZINE LETTERS | 2010年 / 90卷 / 04期
基金：
中国国家自然科学基金;
关键词：
NiAl-Ru alloys; valence band structure; Auger electron spectroscopy (AES); AUGER PARAMETER; AB-INITIO; ALLOYS; MAGNETISM; ADDITIONS; SYSTEM; ENERGY; ATOMS; CR; RE;
D O I：
10.1080/09500830903520712
中图分类号：
T [工业技术];
学科分类号：
08 ;
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.
引用
收藏
页码：225 / 232
页数：8
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