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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
Corresponding AuthorPeng Ping(ppeng@hnu.cn)
2007-02-01
Source PublicationACTA METALLURGICA SINICA
ISSN0412-1961
Volume43Issue:2Pages:137-143
AbstractUsing 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.
Keywordgamma-Ni/ gamma '-Ni3Al interface alloying effect first-principle calculation electronic structure
Indexed BySCI
Language英语
WOS Research AreaMetallurgy & Metallurgical Engineering
WOS SubjectMetallurgy & Metallurgical Engineering
WOS IDWOS:000245188600005
PublisherSCIENCE CHINA PRESS
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/91565
Collection中国科学院金属研究所
Corresponding AuthorPeng Ping
Affiliation1.Hunan Univ, Sch Mat Sci & Engn, Changsha 410082, Peoples R China
2.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China
Recommended Citation
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.
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