Effects of Y and Zn atoms on the elastic properties of Mg solid solution from first-principles calculations

被引：23

作者：

Yang, Fang ^{[1
]}

Fan, Tou-Wen ^{[1
]}

Wu, Jian ^{[1
]}

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

Peng, Li-Ming ^{[3
]}

Ding, Wen-Jiang ^{[3
]}

机构：

[1] Xiangtan Univ, Dept Phys, Xiangtan 411105, Hunan, Peoples R China

[2] Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, 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：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2011年 / 248卷 / 12期

关键词：

density functional theory; elastic properties; electronic structure; solid solutions; GRADIENT APPROXIMATION; MECHANICAL-PROPERTIES; ALLOYING ELEMENTS; SINGLE-CRYSTAL; ELECTRON-GAS; BEHAVIOR; GD; MICROSTRUCTURES; MAGNESIUM; ADDITIONS;

D O I：

10.1002/pssb.201147247

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The effects of Y and Zn atoms on elastic properties of Mg solid solution are investigated by first-principles calculations based on density function theory. Five supercell models (Mg96, Mg95Y1, Mg94Y2, Mg95Zn1 and Mg94Zn2) are adopted to simulate the variation of solute atoms content. Structural optimization is performed firstly, and then the five independent elastic constants of Mg solid solution are calculated. The bulk modulus B, shear modulus G, Young's modulus E and Poisson ratio ? are also derived by VoigtReussHill (VRH) approximation, indicating a strong dependence of the elastic modulus on concentration of the solute atoms. Using the bulk modulus/shear modulus ratio (B/G), the change in the ductility of Mg solid solution with the solute atom content is further studied. In the end, the electronic density of states (DOS) is calculated and discussed. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：2809 / 2815

页数：7

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