Basal-plane stacking-fault energies of Mg alloys: A first-principles study of metallic alloying effects

被引：68

作者：

Dong, Qing ^{[1
,2
]}

Luo, Zhe ^{[1
,2
]}

Zhu, Hong ^{[3
]}

Wang, Leyun ^{[1
,2
]}

Ying, Tao ^{[1
,2
]}

Jin, Zhaohui ^{[1
,2
]}

Li, Dejiang ^{[1
,2
]}

Ding, Wenjiang ^{[1
,2
]}

Zeng, Xiaoqin ^{[1
,2
]}

机构：

[1] Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Natl Engn Res Ctr Light Alloy Net Forming, Shanghai 200240, Peoples R China

[2] Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, State Key Lab Met Matrix Composite, Shanghai 200240, Peoples R China

[3] Shanghai Jiao Tong Univ, Univ Michigan Shanghai Jiao Tong Univ Joint Inst, Shanghai 200240, Peoples R China

来源：

JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY | 2018年 / 34卷 / 10期

基金：

中国国家自然科学基金;

关键词：

First-principles calculations; Magnesium alloys; Stacking-fault energy; Alloying effect; AUGMENTED-WAVE METHOD; AB-INITIO; BASIS-SET; MAGNESIUM; SEMICONDUCTORS;

D O I：

10.1016/j.jmst.2018.02.009

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Generalized stacking-fault energies (GSFEs) of basal-plane stacking faults I-1 and I-2 in Mg alloys have been studied based on first-principles calculations, where 43 alloying elements were considered. It is found that the most contributing features of alloying elements to GSFEs are bulk modulus, equilibrium volume, binding energy, atomic radius and ionization energy. Both bulk modulus and ionization energy exhibit positive relationships with GSFEs, and the others show opposite relationships. Multiple regressions have been performed to offer a quantitative prediction for basal-plane GSFEs in Mg-X systems. GSFEs, alloying effects of elements and the prediction model established within this work may provide guidelines for new Mg alloys design with better ductility. (C) 2018 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.

引用

页码：1773 / 1780

页数：8

共 27 条

[1] PROJECTOR AUGMENTED-WAVE METHOD [J].