Study of the structural, elastic and electronic properties of ordered Ca(Mg1-xLix)2 alloys from first-principles calculations

被引：5

作者：

Mo, Zhou-Sheng ^{[1
]}

Zeng, Meng-Xue ^{[1
]}

Wang, Ren-Nian ^{[1
]}

Chen, Xiao-Jun ^{[1
]}

Tang, Bi-Yu ^{[1
,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, Dept Phys, 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：

PHYSICA SCRIPTA | 2011年 / 84卷 / 05期

关键词：

LAVES PHASE; MECHANICAL-PROPERTIES; SINGLE-CRYSTAL; TOTAL-ENERGY; CA ALLOYS; MG; STABILITY; CONSTANTS; LOCALIZATION; MAGNESIUM;

D O I：

10.1088/0031-8949/84/05/055603

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Theoretical investigations were performed to study the structural, elastic and electronic properties of ordered ternary Ca(Mg1-xLix)(2) (x = 0, 0.25, 0.75, 1) Laves phases with C14 structure from density functional theory. The optimized lattice constants of the Ca(Mg1-xLix)(2) phase agreed well with the experimental data, and stabilities were lowered with increase in Li content. Elastic properties, including elastic constants, elastic moduli and elastic anisotropies, were studied in detail. The obtained results indicated that the ductilities of ternary Ca(Mg1-xLix)(2) (x = 0.25, 0.75) phases were better, while the anisotropies were more significant in comparison with binary Ca(Mg1-xLix)(2) (x = 0, 1) phase. The electronic structures were further investigated to uncover the underlying mechanism for structural stability and elastic properties.

引用

页数：9

共 56 条

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