A first-principles study on electronic structures of Ni/Ni(3)Ai interfaces with Re and Ru additions
文献类型：期刊论文
| 作者 | Peng Ping; Chen Lu; Zhou Dianwu; Tian Zean; Han Shaochang; Jin Tao; Hu Zhuangqi |
| 刊名 | ACTA METALLURGICA SINICA
 |
| 出版日期 | 2007-02-01 |
| 卷号 | 43期号:2页码:137-143 |
| 关键词 | gamma-Ni/ gamma '-Ni3Al interface alloying effect first-principle calculation electronic structure |
| ISSN号 | 0412-1961 |
| 通讯作者 | Peng Ping(ppeng@hnu.cn) |
| 英文摘要 | 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. |
| WOS研究方向 | Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000245188600005 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://ir.imr.ac.cn/handle/321006/91564]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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