| Ni/Ni3Al interface: A density functional theory study | |
| Wang, Cong1; Wang, Chong-Yu1,2 | |
| Corresponding Author | Wang, Cong(wangcong00@mails.tsinghua.edu.cn) |
| 2009 | |
| Source Publication | APPLIED SURFACE SCIENCE
 |
| ISSN | 0169-4332 |
| Volume | 255Issue:6Pages:3669-3675 |
| Abstract | The optimal geometries, mechanical and thermal properties, and electronic structures of the three low index (0 0 1), (1 1 0), (1 1 1) Ni/Ni3Al thin film were studied using first principle calculations. Simulated results indicated that Ni and Al atoms in gamma' phase preferred to place in the hollow site of Ni atoms in g phase. In hollow sitemodels, electronic states affected by interface localize within 2 atomic layers. While the top site model, electronic states localize within 3 atomic layers. It is also found that hollow site (1 1 0) interface has the best mechanical properties. Hollow site (0 0 1) interface is the most easily formed interface, which has the best thermodynamic properties. (C) 2008 Elsevier B. V. All rights reserved. |
| Keyword | First-principle Interface Electronic structure |
| Funding Organization | Ministry of Science and Technology of China |
| DOI | 10.1016/j.apsusc.2008.10.017 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | Ministry of Science and Technology of China[2006CB605102] |
| WOS Research Area | Chemistry ; Materials Science ; Physics |
| WOS Subject | Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter |
| WOS ID | WOS:000261972100035 |
| Publisher | ELSEVIER SCIENCE BV |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/98942 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Wang, Cong |
| Affiliation | 1.Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China |
| Recommended Citation GB/T 7714 | Wang, Cong,Wang, Chong-Yu. Ni/Ni3Al interface: A density functional theory study[J]. APPLIED SURFACE SCIENCE,2009,255(6):3669-3675. |
| APA | Wang, Cong,&Wang, Chong-Yu.(2009).Ni/Ni3Al interface: A density functional theory study.APPLIED SURFACE SCIENCE,255(6),3669-3675. |
| MLA | Wang, Cong,et al."Ni/Ni3Al interface: A density functional theory study".APPLIED SURFACE SCIENCE 255.6(2009):3669-3675. |
| Files in This Item: | There are no files associated with this item. | |||||
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment