Mechanical properties of Li-Sn alloys for Li-ion battery anodes: A first-principles perspective

被引：29

作者：

Zhang, Panpan ^{[1
,2
]}

Ma, Zengsheng ^{[1
,2
]}

Jiang, Wenjuan ^{[1
,2
]}

Wang, Yan ^{[3
]}

Pan, Yong ^{[1
,2
]}

Lu, Chunsheng ^{[4
]}

机构：

[1] Xiangtan Univ, Natl Prov Lab Special Funct Thin Film Mat, Xiangtan 411105, Hunan, Peoples R China

[2] Xiangtan Univ, Sch Mat Sci & Engn, Xiangtan 411105, Hunan, Peoples R China

[3] Hunan Univ Sci & Technol, Sch Informat & Elect Engn, Xiangtan 411201, Hunan, Peoples R China

[4] Curtin Univ, Dept Mech Engn, Perth, WA 6845, Australia

来源：

AIP ADVANCES | 2016年 / 6卷 / 01期

基金：

中国国家自然科学基金; 国家高技术研究发展计划(863计划);

关键词：

CRYSTAL-STRUCTURE; SI; NANOPARTICLES; EVOLUTION; STRENGTH;

D O I：

10.1063/1.4940131

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Fracture and pulverization induced by large stress during charging and discharging may lead to the loss of electrical contact and capacity fading in Sn anode materials. A good understanding of mechanical properties is necessary for their optimal design under different lithiation states. On the basis of first-principles calculations, we investigate the stress-strain relationships of Li-Sn alloys under tension. The results show that the ideal tensile strengths of Li-Sn alloys vary as a function of Li concentration, and with the increase of Li+ concentration, the lowest tensile strength decreases from 4.51 GPa (Sn) to 1.27 GPa (Li7Sn2). This implies that lithiation weakens the fracture resistance of Li-Sn alloys. (C) 2016 Author(s).

引用

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