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

被引：0

作者：

Du, Xiao-Ming ^{[1
]}

Dong, Zhen Biao ^{[1
]}

Ma, Ping ^{[2
]}

Wu, Er-Dong ^{[2
]}

机构：

[1] Shenyang Ligong Univ, Sch Mat Sci & Engn, Shenyang 110159, Peoples R China

[2] Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China

来源：

OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS | 2014年 / 8卷 / 9-10期

关键词：

Al18Mg3M2; compounds; First-principle calculation; Stability; Electronic structure; BRILLOUIN-ZONE INTEGRATIONS; SCANDIUM; SYSTEMS;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

页码：916 / 920

页数：5

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