A first-principles study on electronic structures of Ni/Ni(3)Ai interfaces with Re and Ru additions

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	A first-principles study on electronic structures of Ni/Ni(3)Ai interfaces with Re and Ru additions
	Peng Ping ; Chen Lu ; Zhou Dianwu ; Tian Zean ; Han Shaochang ; Jin Tao ; Hu Zhuangqi
通讯作者	Peng Ping(ppeng@hnu.cn)
	2007-02-01
发表期刊	ACTA METALLURGICA SINICA
ISSN	0412-1961
卷号	43 期号:2 页码:137-143
摘要	Using a first-principles plane-wave pseudopotential method, the energetics and electronic structures of Ni/Ni3Al interface with Re and Ru additions have been calculated. The calculation of Griffith rupture work W demonstrated that either the substitution of Re atom for Ni atom in gamma-Ni block or Ru atom for Al atom in gamma'-Ni3Al block are profitable to improve the rupture strength of the interface. The multiple addition of Re and Ru. can further improve the strength of the interface when Re and Ru atoms occupy respectively at Ni and Al sites at (001) atomic layers adjacent to the coherent (002) interfacial atomic layer. Whereas, when Ru atom locates at Al site in gamma'-Ni3Al block and far away from the coherent (002) interfacial layer, the multiple addition will decrease the interface strength to a lower value than that with only Ru addition. The analysises of electron densities of states (DOS) and the distributions of valence electron densities revealed that the effect of Re and Ru is attributed to the stronger electronic interactions of Re-Ni and Ru-Ni within first nearest neighbor.
关键词	gamma-Ni/ gamma '-Ni3Al interface alloying effect first-principle calculation electronic structure
收录类别	SCI
语种	英语
WOS研究方向	Metallurgy & Metallurgical Engineering
WOS类目	Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000245188600005
出版者	SCIENCE CHINA PRESS
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/91565
专题	中国科学院金属研究所
通讯作者	Peng Ping
作者单位	1.Hunan Univ, Sch Mat Sci & Engn, Changsha 410082, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Peng Ping,Chen Lu,Zhou Dianwu,et al. A first-principles study on electronic structures of Ni/Ni(3)Ai interfaces with Re and Ru additions[J]. ACTA METALLURGICA SINICA,2007,43(2):137-143.
APA	Peng Ping.,Chen Lu.,Zhou Dianwu.,Tian Zean.,Han Shaochang.,...&Hu Zhuangqi.(2007).A first-principles study on electronic structures of Ni/Ni(3)Ai interfaces with Re and Ru additions.ACTA METALLURGICA SINICA,43(2),137-143.
MLA	Peng Ping,et al."A first-principles study on electronic structures of Ni/Ni(3)Ai interfaces with Re and Ru additions".ACTA METALLURGICA SINICA 43.2(2007):137-143.