Structural Phase Transition and Electronic Properties of MgCe under High Pressure from First-principles Calculations

被引：2

作者：

Liu, Qiuxiang ^{[1
]}

Lu, Deping ^{[1
]}

Zhang, Ruijun ^{[2
]}

Lu, Lei ^{[1
]}

Xie, Shifang ^{[1
]}

机构：

[1] Jiangxi Acad Sci, Jiangxi Key Lab Adv Copper & Tungsten Mat, Nanchang 330029, Peoples R China

[2] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China

来源：

APPLIED DECISIONS IN AREA OF MECHANICAL ENGINEERING AND INDUSTRIAL MANUFACTURING | 2014年 / 577卷

基金：

中国国家自然科学基金;

关键词：

MgCe; First-principles calculations; structural stability; High pressure; MECHANICAL-PROPERTIES; MICROSTRUCTURE; ALLOYS; CORROSION; STATE;

D O I：

10.4028/www.scientific.net/AMM.577.102

中图分类号：

TH [机械、仪表工业];

学科分类号：

0802 ;

摘要：

The structural stability of MgCe under high pressures has been investigated by using the first-principles plane-wave pseudopotential density functional theory within the local density approximation (LDA). The obtained results predict that MgCe in the Ba structure is predicted to be the most stable structure corresponding to the ground state, because of lowest total energy. MgCe undergoes a pressure-induced phase transition from the Ba structure to B32 structure at 36 GPa. And no further transition is found up to 120 GPa. In addition, the electronic structures of four structures of MgCe are also calculated and discussed.

引用

页码：102 / +

页数：2

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