| The structural stabilities of Al-3(Sc1-xMx) by first-principles calculations |
| Zhang, Hui; Wang, Shaoqing
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| 通讯作者 | Zhang, Hui(zhanghui@imr.ac.cn)
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| 2011-05-01
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| 发表期刊 | COMPUTATIONAL MATERIALS SCIENCE
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| ISSN | 0927-0256
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| 卷号 | 50期号:7页码:2162-2166 |
| 摘要 | 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. |
| 关键词 | Aluminides
First-principles calculations
Phase stability
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| 资助者 | National Basic Research Program of China
; National Natural Science Foundation of China
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| DOI | 10.1016/j.commatsci.2011.02.024
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| 收录类别 | SCI
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| 语种 | 英语
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| 资助项目 | National Basic Research Program of China[2006CB605103]
; National Natural Science Foundation of China[50971119]
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| WOS研究方向 | Materials Science
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| WOS类目 | Materials Science, Multidisciplinary
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| WOS记录号 | WOS:000290650200026
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| 出版者 | ELSEVIER SCIENCE BV
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| 引用统计 |
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| 文献类型 | 期刊论文
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| 条目标识符 | http://ir.imr.ac.cn/handle/321006/106267
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| 专题 | 中国科学院金属研究所
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| 通讯作者 | Zhang, Hui |
| 作者单位 | Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
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推荐引用方式
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.
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| 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.
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| 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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