The Electronic Structural and Elastic Properties of Mg23Al30Intermediate Phase under High Pressure

被引：5

作者：

Sun, Liang ^{[1
]}

Hui, Weihua ^{[1
]}

Zhou, Yong ^{[1
]}

Zhai, Wenyan ^{[1
]}

Dong, Hui ^{[1
]}

Liu, Yanming ^{[1
]}

Gao, Qian ^{[1
]}

Dang, Mohan ^{[1
]}

Peng, Jianhong ^{[2
]}

机构：

[1] Xian Shiyou Univ, Coll Mat Sci & Engn, Xian 710065, Peoples R China

[2] Qinghai Nationalities Univ, Coll Phys & Energy, Xining 810007, Peoples R China

来源：

CRYSTALS | 2020年 / 10卷 / 08期

关键词：

electronic structural; elastic properties; intermediates; TOTAL-ENERGY CALCULATIONS; THERMODYNAMIC PROPERTIES; MECHANICAL-PROPERTIES; 1ST-PRINCIPLES; MAGNESIUM; MICROSTRUCTURE; MG17AL12; ALLOYS; METALS;

D O I：

10.3390/cryst10080642

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

Magnesium aluminum alloy has a broad potential utilization because of its high specific stiffness, specific strength, excellent anti-vibration performance and good impact resistance. The main reason for the weakness of the welding strength of magnesium/aluminum as dissimilar metals during the welding process is the Mg(23)Al(30)intermetallic compound. In the present article, first principle calculation methods are introduced to study the thermodynamic properties, structural stability, electronic structure, elastic properties and performance of Mg(23)Al(30)under pressure. The decreasing range ofcis greater than that ofa, which indicates that the material has anisotropy. Mg and Al atoms in the Mg(23)Al(30)structure are characterized by metal bonds. It can be concluded that Mg(23)Al(30)not only behaves as a stable crystal structure but also has good elastic stability. After determined the ratio of theG/Bcriterion, Mg(23)Al(30)belongs to the ductile materials. When treated with pressure in the range of 0-6 GPa, the volume modulusB, Young's modulusEand shear modulusGof Mg(23)Al(30)materials all increase with the pressure, which show its excellent mechanical stability.

引用

页码：1 / 12

页数：12

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