Phase stability of magnesium-rare earth binary systems from first-principles calculations

被引：64

作者：

Tao, Xiaoma ^{[1
,2
]}

Ouyang, Yifang ^{[1
,4
]}

Liu, Huashan ^{[2
]}

Feng, Yuanping ^{[3
]}

Du, Yong ^{[4
]}

He, Yuehui ^{[4
]}

Jin, Zhanpeng ^{[2
]}

机构：

[1] Guangxi Univ, Dept Phys, Nanning 530004, Peoples R China

[2] Cent S Univ, Sch Mat Sci & Engn, Changsha 410083, Hunan, Peoples R China

[3] Natl Univ Singapore, Dept Phys, Singapore 119260, Singapore

[4] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2011年 / 509卷 / 24期

基金：

中国国家自然科学基金;

关键词：

First-principles; Mg-RE alloys; Thermodynamic property; Electronic structure; TOTAL-ENERGY CALCULATIONS; THERMODYNAMIC ASSESSMENT; CE SYSTEM; CRYSTAL-STRUCTURE; PART II; ER-MG; GD; ND; DY; ALLOYS;

D O I：

10.1016/j.jallcom.2011.03.177

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The comprehensive investigation to cohesive properties of 344 intermetallic compounds in 17 Mg-RE (RE = Sc, Y, and Lanthanide elements) binary system has been carried out systematically in the framework of density-functional theory (DFT) type first-principles with the generalized gradient approximation (GGA). The calculated properties at present work; including total energy, enthalpy of formation, equilibrium volume, bulk modulus, and electronic structure, was consistent with the experimental data. It was convinced that both DO3-Mg3RE and B2-MgRE were stable compounds in Mg-RE systems except Mg3Eu, Mg3Yb and Mg3Lu in Mg3RE series and MgYb for B2-MgRE branch extracting from calculated results. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：6899 / 6907

页数：9

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