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 | |
Source Publication | Optoelectronics and Advanced Materials-Rapid Communications
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ISSN | 1842-6573 |
Volume | 8Issue:9-10Pages:916-920 |
Abstract | 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. |
description.department | [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 |
Keyword | Al18mg3m2 Compounds First-principle Calculation Stability Electronic Structure Brillouin-zone Integrations Scandium Systems |
URL | 查看原文 |
Language | 英语 |
Document Type | 期刊论文 |
Identifier | http://ir.imr.ac.cn/handle/321006/73220 |
Collection | 中国科学院金属研究所 |
Recommended Citation 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. |
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