First-principles calculations on structural and electronic properties of Al18Mg3M2 phases (M = Sc, Ti, Cr, Mn and Zr)

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	First-principles calculations on structural and electronic properties of Al18Mg3M2 phases (M = Sc, Ti, Cr, Mn and Zr)
	X. M. Du; Z. B. Dong; P. Ma; E. D. Wu
	2014
发表期刊	Optoelectronics and Advanced Materials-Rapid Communications
ISSN	1842-6573
卷号	8 期号:9-10 页码:916-920
摘要	The plane-wave ultrasoft pseudopotential method based on the density-functional theory has been used to calculate the crystal, electronic structures and the stability of Al18Mg3M2 (M = Sc, Ti, Cr, Mn and Zr) compounds with cubic structure. The calculated results show that stability of Al18Mg3M2 componds decreases in the order Al18Mg3Mn2 < Al18Mg3Cr2 < Al18Mg3Ti2 < Al18Mg3Sc2 < Al18Mg3Zr2. The density of states and charge density analyses show that the bondings of Al18Mg3M2 compounds have both covalent and ionic properties and the all crystals exhibit a metallic feature. The bonding nature of Al18Mg3M2 compounds is investigated, showing stronger covalent bonding between transition metal atoms and Al than between Al and Al, between Mg and Al.
部门归属	[du, xiao-ming ; dong, zhen biao] shenyang ligong univ, sch mat sci & engn, shenyang 110159, peoples r china. [ma, ping ; wu, er-dong] chinese acad sci, inst met res, shenyang 110016, peoples r china. ; du, xm (reprint author), shenyang ligong univ, sch mat sci & engn, shenyang 110159, peoples r china. ; du511@163.com
关键词	Al18mg3m2 Compounds First-principle Calculation Stability Electronic Structure Brillouin-zone Integrations Scandium Systems
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语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73220
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. M. Du,Z. B. Dong,P. Ma,et al. First-principles calculations on structural and electronic properties of Al18Mg3M2 phases (M = Sc, Ti, Cr, Mn and Zr)[J]. Optoelectronics and Advanced Materials-Rapid Communications,2014,8(9-10):916-920.
APA	X. M. Du,Z. B. Dong,P. Ma,&E. D. Wu.(2014).First-principles calculations on structural and electronic properties of Al18Mg3M2 phases (M = Sc, Ti, Cr, Mn and Zr).Optoelectronics and Advanced Materials-Rapid Communications,8(9-10),916-920.
MLA	X. M. Du,et al."First-principles calculations on structural and electronic properties of Al18Mg3M2 phases (M = Sc, Ti, Cr, Mn and Zr)".Optoelectronics and Advanced Materials-Rapid Communications 8.9-10(2014):916-920.