| First-principles study of alloying effect of Re on properties of Ni/Ni3Al interface | |
| P. Peng; A. K. Soh; R. Yang; Z. Q. Hu | |
| 2006 | |
| Source Publication | Computational Materials Science
 |
| ISSN | 0927-0256 |
| Volume | 38Issue:2Pages:354-361 |
| Abstract | A first principles investigation of alloying effects of Re on the properties of Ni/Ni3Al interface was conducted using a plane-wave pseudopotential method. Re atoms were found to occupy Ni sites of the interface region in the following order of preference: gamma-Ni block, coherent (002) interface, gamma'-Ni3Al block. A series of interface models were constructed and the influence of the presence and location of Re atoms on the local interatomic interactions at the Ni/Ni3Al interface was evaluated in terms of Griffith rupture work and Mulliken's population analysis. Consistent with experimental fact, the substitution of Re for Ni at the coherent interfacial layer was found beneficial for improving the rupture strength and toughness of the Ni/Ni3Al interface. (c) 2006 Elsevier B.V. All rights reserved. |
| description.department | univ hong kong, dept mech engn, hong kong, hong kong, peoples r china. hunan univ, sch mat sci & engn, changsha 410082, peoples r china. chinese acad sci, inst met res, shenyang 110016, peoples r china.;soh, ak (reprint author), univ hong kong, dept mech engn, pokfulam rd, hong kong, hong kong, peoples r china;aksoh@hkucc.hku.hk |
| Keyword | Interface Structure First-principle Electron Theory Alloying Effects Single-crystal Superalloys Gamma/gamma' Interface Electronic-structure Atom-probe Principles Elements Gamma' Ru |
| URL | 查看原文 |
| WOS ID | WOS:000242875400015 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/34425 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation GB/T 7714 | P. Peng,A. K. Soh,R. Yang,et al. First-principles study of alloying effect of Re on properties of Ni/Ni3Al interface[J]. Computational Materials Science,2006,38(2):354-361. |
| APA | P. Peng,A. K. Soh,R. Yang,&Z. Q. Hu.(2006).First-principles study of alloying effect of Re on properties of Ni/Ni3Al interface.Computational Materials Science,38(2),354-361. |
| MLA | P. Peng,et al."First-principles study of alloying effect of Re on properties of Ni/Ni3Al interface".Computational Materials Science 38.2(2006):354-361. |
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