Influences of alloying elements and oxygen on the stability and elastic properties of Mg17Al12

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	Influences of alloying elements and oxygen on the stability and elastic properties of Mg17Al12
	J. H. Dai; Y. Song; R. Yang
	2014
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	595 页码:142-147
摘要	Influence of alloying elements (Ca, Mn, Ni, Cu, Zn, Zr, Sn, and La) and oxygen on stability and elastic properties of Mg17Al12 has been studied by first principles total energy calculations. The occupation preferences of oxygen and alloying elements in Mg17Al12 are identified. Ca, Zr, and La tend to substitute for Mg atoms, Zn, Cu, and Ni prefer to occupy Al site, and Mn and Sn show positive occupation energy for substituting both Mg and Al atoms. The impurity oxygen prefers to occupy interstitial sites surrounded by four Mg atoms regardless the presence of alloying elements in this system. Elastic constants were estimated to evaluate the mechanical stability of alloyed systems. The results show that alloys which own negative occupation energy also satisfy the mechanical stability criteria. Electronic structures were analyzed to clarify the intrinsic mechanisms of how alloying elements and oxygen influence the stability of Mg17Al12. The stabilization effect of alloying elements and oxygen was found to originate from the strong bonding interaction with the matrix. (C) 2014 Elsevier B.V. All rights reserved.
部门归属	[dai, jianhong ; song, yan] harbin inst technol, sch mat sci & engn, weihai 264209, peoples r china. [yang, rui] chinese acad sci, inst met res, shenyang 110016, peoples r china. ; song, y (reprint author), harbin inst technol, sch mat sci & engn, 2 west wenhua rd, weihai 264209, peoples r china. ; sy@hitwh.edu.cn
关键词	Mg17al12 First Principles Elastic Properties Stability Az91 Magnesium Alloy Al-ca Alloys Mechanical-properties Mg-al Intermetallic Compounds 1st-principles Calculations Biomedical Applications Structural Stability Corrosion-resistance Electronic-structure
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/72541
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. H. Dai,Y. Song,R. Yang. Influences of alloying elements and oxygen on the stability and elastic properties of Mg17Al12[J]. Journal of Alloys and Compounds,2014,595:142-147.
APA	J. H. Dai,Y. Song,&R. Yang.(2014).Influences of alloying elements and oxygen on the stability and elastic properties of Mg17Al12.Journal of Alloys and Compounds,595,142-147.
MLA	J. H. Dai,et al."Influences of alloying elements and oxygen on the stability and elastic properties of Mg17Al12".Journal of Alloys and Compounds 595(2014):142-147.