Stacking faults in B2-structured magnesium alloys from first principles calculations

被引：15

作者：

Tang, Ping-Ying ^{[1
]}

Wen, Li ^{[1
]}

Tong, Zhang-Fa ^{[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, Minist Educ, Key Lab Low Dimens Mat & Applicat Technol, 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：

COMPUTATIONAL MATERIALS SCIENCE | 2011年 / 50卷 / 11期

关键词：

Magnesium alloys; Stacking faults; First-principles calculations; Generalized stacking fault energy surface; BRILLOUIN-ZONE INTEGRATIONS; TOTAL-ENERGY CALCULATIONS; THERMODYNAMIC PROPERTIES; MECHANICAL-PROPERTIES; MAGNETIC-PROPERTIES; B2-MGRE RE; SYSTEM; MG; GD; SC;

D O I：

10.1016/j.commatsci.2011.06.001

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The stacking faults of 17 B2-structured magnesium alloys have been studied systematically by means of first-principles calculations. After structure optimization and stability analysis, the generalized stacking fault energy surfaces for two possible slip planes {0 0 1} and {1 1 0} have been calculated using a super-cell tilling technique, and the main feature of generalized stacking fault energy surfaces was analyzed. Then the most likely slip directions were determined, and the stable and unstable stacking energies were obtained. The dissociation of perfect dislocation was further discussed. The electronic structures were also investigated to reveal the underlying mechanism for stability and stacking faults. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：3198 / 3207

页数：10

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