First-principles study of the properties of Ni/Ni3Al interface doped with B or P
文献类型：期刊论文
| 作者 | Peng, P; Zhou, DW; Liu, JS; Yang, R; Hu, ZQ |
| 刊名 | MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
 |
| 出版日期 | 2006-01-25 |
| 卷号 | 416期号:1-2页码:169-175 |
| 关键词 | Ni/Ni3Al interface electronic structure bond overlap population work of separation plane-wave pseudopotential method |
| ISSN号 | 0921-5093 |
| DOI | 10.1016/j.msea.2005.10.019 |
| 通讯作者 | Peng, P(ppeng@hnu.cn) |
| 英文摘要 | By using a first-principles pseudopotential plane-wave method and the CASTEP program, the energetics and electronic structures as well as bonding characteristics of the Ni/Ni3Al interface doped with B or P have been investigated. For Ni/Ni3Al interface with a B or P atom placed at its octahedral center, fracture occurs by cleavage along the (0 0 1) atomic layer in the gamma'-Ni3Al block in a brittle manner, similar to the clean Ni/Ni3Al interface, but its rupture strength W increases by 0.736 J/m(2) and 0.537 J/m(2), respectively. B-doping can obviously improve the local toughness of the interfacial region between the (0 0 1) atomic layer in the gamma-Ni block and the coherent (0 0 2) atomic layer, i.e.. region-2, whereas P-doping is deleterious for the local toughness of the interfacial regions, especially in region-1 bound by the coherent (0 0 2) atomic layer and the (0 0 1) atomic layer in the gamma'-Ni3Al block. The increase of W in the B- or P-doped systems can be attributed to the enrichment of covalent electron density between the first nearest neighbor (FNN) Ni-Al in region-1. The change of electron interactions between first nearest neighbor atoms in the interfacial regions caused by the displacement of atoms at the interfacial center octahedron is responsible for the toughening effect of B-doping and the brittle influence of P-doping on the Ni/Ni3Al interface. (c) 2005 Elsevier B.V. All rights reserved. |
| WOS研究方向 | Science & Technology - Other Topics ; Materials Science ; Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000234773900023 |
| 出版者 | ELSEVIER SCIENCE SA |
| 源URL | [http://ir.imr.ac.cn/handle/321006/89059]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Peng, P |
| 作者单位 | 1.Hunan Univ, Sch Mat Sci & Engn, Changsha 410082, Peoples R China 2.Chinese Acad Sci, Met Res Inst, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Peng, P,Zhou, DW,Liu, JS,et al. First-principles study of the properties of Ni/Ni3Al interface doped with B or P[J]. MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING,2006,416(1-2):169-175. |
| APA | Peng, P,Zhou, DW,Liu, JS,Yang, R,&Hu, ZQ.(2006).First-principles study of the properties of Ni/Ni3Al interface doped with B or P.MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING,416(1-2),169-175. |
| MLA | Peng, P,et al."First-principles study of the properties of Ni/Ni3Al interface doped with B or P".MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING 416.1-2(2006):169-175. |
入库方式： OAI收割
来源：金属研究所
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