The structural stabilities of Al(3)(Sc(1-x)M(x)) by first-principles calculations

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	The structural stabilities of Al(3)(Sc(1-x)M(x)) by first-principles calculations
	H. Zhang; S. Q. Wang
	2011
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	50 期号:7 页码:2162-2166
摘要	The positive effects of Al(3)Sc phase on Al-Sc alloys can be promoted by adding to the third elements. The structure properties of Al(3)Sc 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 Al(3)Sc, 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 Al(3)Sc is revealed in the calculated quasi-binary phase diagram. (C) 2011 Elsevier B.V. All rights reserved.
部门归属	[zhang, hui; wang, shaoqing] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;zhang, h (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china;zhanghui@imr.ac.cn
关键词	Aluminides Al(Sc First-principles Calculations Zr) Alloys Phase Stability Quasi-random Structures Aluminum-alloys Al-sc Mechanical-properties Temporal Evolution Microstructure Nanostructure Precipitation Scandium
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30873
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Zhang,S. Q. Wang. The structural stabilities of Al(3)(Sc(1-x)M(x)) by first-principles calculations[J]. Computational Materials Science,2011,50(7):2162-2166.
APA	H. Zhang,&S. Q. Wang.(2011).The structural stabilities of Al(3)(Sc(1-x)M(x)) by first-principles calculations.Computational Materials Science,50(7),2162-2166.
MLA	H. Zhang,et al."The structural stabilities of Al(3)(Sc(1-x)M(x)) by first-principles calculations".Computational Materials Science 50.7(2011):2162-2166.