First-principles investigation of the structural and mechanical properties of β" phase in Mg-Gd alloy system

被引：21

作者：

Tang, Bi-Yu ^{[1
,2
]}

Chen, Ping ^{[1
]}

Li, Dong-Lin ^{[1
]}

Yi, Jian-Xiong ^{[1
]}

Wen, Li ^{[2
]}

Peng, Li-Ming ^{[3
]}

Ding, Wen-Jiang ^{[3
]}

机构：

[1] Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China

[2] Xiangtan Univ, Key Lab Low Dimens Mat & Applicat Technol, Dept Phys, Minist Educ, Xiangtan 411105, Hunan, Peoples R China

[3] Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Light Alloy Net Forming Natl Engn Res Ctr, Shanghai 200030, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2010年 / 492卷 / 1-2期

关键词：

Mg-Gd alloy; beta ''-phase; Elastic constants; Electronic structure; First-principles; CREEP RESISTANCE; MICROSTRUCTURE; PRECIPITATION; TEMPERATURE; GADOLINIUM; STABILITY; CRYSTALS;

D O I：

10.1016/j.jallcom.2009.11.127

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：

We have performed a first-principles calculation within the generalized gradient approximation to investigate the beta" phase in Mg-Gd alloy system. The lattice parameters are determined theoretically by structural optimization of full relaxation and the beta" phase Mg3Gd is found to be energetically favorable from the calculated formation enthalpy. The nine independent elastic constants are calculated, indicating the proposed Mg3Gd structure is mechanically stable. Then the polycrystalline bulk modulus B, shear modulus G, Young's modulus E and Poisson ratio v are gained by the Voigt-Reuss-Hill (VRH) approximation. The elastic anisotropy is discussed in detail. The electronic density of states and charge density distribution are analyzed, indicating the existence of covalent bonding in Mg3Gd. The Debye temperature is also estimated for the investigation in the future. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：416 / 420

页数：5

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