The structural stabilities of Al3(Sc1-xMx) by first-principles calculations

被引：16
作者：
Zhang, Hui [1 ]
Wang, Shaoqing [1 ]
机构：
[1] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2011年 / 50卷 / 07期
基金：
中国国家自然科学基金;
关键词：
Aluminides; First-principles calculations; Phase stability; MECHANICAL-PROPERTIES; TEMPORAL EVOLUTION; AL(SC; ZR); ALLOYS; MICROSTRUCTURE; NANOSTRUCTURE; PRECIPITATION; SCANDIUM; AL3SC;
D O I：
10.1016/j.commatsci.2011.02.024
中图分类号：
T [工业技术];
学科分类号：
08 ;
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.
引用
收藏
页码：2162 / 2166
页数：5
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