Site preference of S-doping and its influence on the properties of a Ni/Ni3Al interface
文献类型：期刊论文
| 作者 | Peng, L.1,2; Peng, P.1; Wen, D. D.1; Liu, Y. G.2; Wei, H.3; Sun, X. F.3; Hu, Z. Q.3 |
| 刊名 | MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
 |
| 出版日期 | 2011-09-01 |
| 卷号 | 19期号:6页码:16 |
| ISSN号 | 0965-0393 |
| DOI | 10.1088/0965-0393/19/6/065002 |
| 通讯作者 | Peng, L.() |
| 英文摘要 | A first-principles investigation of the doping effects of S on the properties of a Ni/Ni3Al interface is conducted. S-doping is found to be energetically permissible either at sub-lattice sites or at octahedral interstitial centers, and S atoms prefer to substitute host atoms, especially Ni atoms, at the coherent (0 0 2)gamma/gamma' layer. Among octahedral interstitial centers, the most favorable condition is the S segregation onto an octahedral interstice bounded by 6 Ni atoms at the coherent interfacial layer. The calculation of Griffith rupture work Wand local bond overlap population shows that S-doping not only reduces the rupture strength of the Ni/Ni3Al interface, especially at preferentially occupied sites, but also causes the inter-phase fracture mode and site to be changed. Doping with the trace element sulfur is indeed deleterious for the strengthening of the Ni/Ni3Al interface; however, the segregation of S-doping onto the octahedral interstitial sites at the (0 0 1)gamma or the coherent (0 0 2)gamma/gamma' layer is demonstrated to be profitable for improvement of the local toughness of the Ni/Ni3Al interface to some extent, particularly in their inter-phase fracture regions. The S-induced embrittlement of the Ni/Ni3Al interface can be attributed to a variation in atomic bonding energy. As S replaces Ni at the (0 0 1)gamma layer or located at the octahedral interstices at the (0 0 1)gamma layer or the coherent (0 0 2)gamma/gamma' layer, the large local elastic strain energy in the inter-phase fracture regions should be responsible for the change in the inter-phase fracture sites. |
| 资助项目 | National Natural Science Foundation of China[50771044] ; National Natural Science Foundation of China[51071065] ; National Natural Science Foundation of China[U1037601] ; Major State Basic Research Development Program of China[2010CB631206] |
| WOS研究方向 | Materials Science ; Physics |
| 语种 | 英语 |
| 出版者 | IOP PUBLISHING LTD |
| WOS记录号 | WOS:000294048100002 |
| 资助机构 | National Natural Science Foundation of China ; Major State Basic Research Development Program of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/107225]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Peng, L. |
| 作者单位 | 1.Hunan Univ, Sch Mat Sci & Engn, Changsha 410082, Hunan, Peoples R China 2.Hunan Univ, Coll Environm Sci & Engn, Changsha 410082, Hunan, Peoples R China 3.Chinese Acad Sci, Superalloy Div, Inst Met Res, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Peng, L.,Peng, P.,Wen, D. D.,et al. Site preference of S-doping and its influence on the properties of a Ni/Ni3Al interface[J]. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING,2011,19(6):16. |
| APA | Peng, L..,Peng, P..,Wen, D. D..,Liu, Y. G..,Wei, H..,...&Hu, Z. Q..(2011).Site preference of S-doping and its influence on the properties of a Ni/Ni3Al interface.MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING,19(6),16. |
| MLA | Peng, L.,et al."Site preference of S-doping and its influence on the properties of a Ni/Ni3Al interface".MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING 19.6(2011):16. |
入库方式： OAI收割
来源：金属研究所
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