| The structural stabilities of Al-3(Sc1-xMx) by first-principles calculations | |
| Zhang, Hui; Wang, Shaoqing | |
| Corresponding Author | Zhang, Hui(zhanghui@imr.ac.cn) |
| 2011-05-01 | |
| Source Publication | COMPUTATIONAL MATERIALS SCIENCE
 |
| ISSN | 0927-0256 |
| Volume | 50Issue:7Pages:2162-2166 |
| Abstract | The positive effects of Al3Sc phase on Al-Sc alloys can be promoted by adding to the third elements. The structure properties of Al3Sc when it dissolves the third elements are investigated by first-principles calculations. Special quasirandom structures are developed for the quasi-binary L1(2) structures. The calculations indicate that the elements of Ti, Zr, Y and Ta tend to substitute for Sc in Al3Sc, while Ni and Si prefer to substitute for Al. The present lattice parameters generally follow the Vegard's law. The high solubility of Ti and Y in Al3Sc is revealed in the calculated quasi-binary phase diagram. (C) 2011 Elsevier B.V. All rights reserved. |
| Keyword | Aluminides First-principles calculations Phase stability |
| Funding Organization | National Basic Research Program of China ; National Natural Science Foundation of China |
| DOI | 10.1016/j.commatsci.2011.02.024 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Basic Research Program of China[2006CB605103] ; National Natural Science Foundation of China[50971119] |
| WOS Research Area | Materials Science |
| WOS Subject | Materials Science, Multidisciplinary |
| WOS ID | WOS:000290650200026 |
| Publisher | ELSEVIER SCIENCE BV |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/106267 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Zhang, Hui |
| Affiliation | Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China |
| Recommended Citation GB/T 7714 | Zhang, Hui,Wang, Shaoqing. The structural stabilities of Al-3(Sc1-xMx) by first-principles calculations[J]. COMPUTATIONAL MATERIALS SCIENCE,2011,50(7):2162-2166. |
| APA | Zhang, Hui,&Wang, Shaoqing.(2011).The structural stabilities of Al-3(Sc1-xMx) by first-principles calculations.COMPUTATIONAL MATERIALS SCIENCE,50(7),2162-2166. |
| MLA | Zhang, Hui,et al."The structural stabilities of Al-3(Sc1-xMx) by first-principles calculations".COMPUTATIONAL MATERIALS SCIENCE 50.7(2011):2162-2166. |
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