First-principles Study of Mechanical and Electronic Properties of Co-Sn Intermetallics for Lithium Ion Battery Anode

doi:10.1007/s40242-018-7340-x

高等学校化学研究 ›› 2018, Vol. 34 ›› Issue (2): 235-240.doi: 10.1007/s40242-018-7340-x

First-principles Study of Mechanical and Electronic Properties of Co-Sn Intermetallics for Lithium Ion Battery Anode

DONG Wei^1,2,3, SHENDing¹, YANG Shaobin¹, LIANG Bing³, WANG Xuelei¹, LIU Yue¹, LI Sinan⁴

1. College of Material Science and Engineering, Liaoning Technical University, Fuxin 123000, P. R. China;
2. Research Center of Coal Resources Safe Mining and Clean Utilization, Liaoning Technical University, Fuxin 123000, P. R. China;
3. College of Mechanics and Engineering, Liaoning Technical University, Fuxin 123000, P. R. China;
4. College of Mining, Liaoning Technical University, Fuxin 123000, P. R. China

收稿日期:2017-11-03 修回日期:2017-12-13 出版日期:2018-04-01 发布日期:2018-01-15
通讯作者: SHEN Ding,E-mail:yangshaobin@lntu.edu.cn;YANG Shaobin,E-mail:shending028@163.com E-mail:yangshaobin@lntu.edu.cn;shending028@163.com
基金资助:
Supported by the National Natural Science Foundation of China(Nos.51274119, 51774175) and the Open Projects of Research Center of Coal Resources Safe Mining and Clean Utilization, Liaoning Province, China(No. LNTU16KF15).

First-principles Study of Mechanical and Electronic Properties of Co-Sn Intermetallics for Lithium Ion Battery Anode

DONG Wei^1,2,3, SHENDing¹, YANG Shaobin¹, LIANG Bing³, WANG Xuelei¹, LIU Yue¹, LI Sinan⁴

1. College of Material Science and Engineering, Liaoning Technical University, Fuxin 123000, P. R. China;
2. Research Center of Coal Resources Safe Mining and Clean Utilization, Liaoning Technical University, Fuxin 123000, P. R. China;
3. College of Mechanics and Engineering, Liaoning Technical University, Fuxin 123000, P. R. China;
4. College of Mining, Liaoning Technical University, Fuxin 123000, P. R. China

Received:2017-11-03 Revised:2017-12-13 Online:2018-04-01 Published:2018-01-15
Contact: SHEN Ding,E-mail:yangshaobin@lntu.edu.cn;YANG Shaobin,E-mail:shending028@163.com E-mail:yangshaobin@lntu.edu.cn;shending028@163.com
Supported by:
Supported by the National Natural Science Foundation of China(Nos.51274119, 51774175) and the Open Projects of Research Center of Coal Resources Safe Mining and Clean Utilization, Liaoning Province, China(No. LNTU16KF15).

摘要/Abstract

摘要： The equilibrium structures, formation energy, mechanical properties and electronic properties of Co-Sn intermetallics have been systemically studied by first-principles study. The results show that the CoSn phase is more thermodynamically stable than any other stoichiometry of Co-Sn intermetallics. With the increasing of Co content in Co-Sn intermetallics, the mechanical properties change into brittle behavior from ductility character. Adding proper amount of Co to Co-Sn intermetallics can improve the cycle performance for lithium ion battery anode. However, high Co content will lead to a poor cycle performance for Co-Sn intermetallics.

关键词: Co-Sn intermetallic, Mechanical property, Electronic property, First-principle, Lithium ion battery

Abstract: The equilibrium structures, formation energy, mechanical properties and electronic properties of Co-Sn intermetallics have been systemically studied by first-principles study. The results show that the CoSn phase is more thermodynamically stable than any other stoichiometry of Co-Sn intermetallics. With the increasing of Co content in Co-Sn intermetallics, the mechanical properties change into brittle behavior from ductility character. Adding proper amount of Co to Co-Sn intermetallics can improve the cycle performance for lithium ion battery anode. However, high Co content will lead to a poor cycle performance for Co-Sn intermetallics.

Key words: Co-Sn intermetallic, Mechanical property, Electronic property, First-principle, Lithium ion battery

DONG Wei, SHENDing, YANG Shaobin, LIANG Bing, WANG Xuelei, LIU Yue, LI Sinan. First-principles Study of Mechanical and Electronic Properties of Co-Sn Intermetallics for Lithium Ion Battery Anode[J]. 高等学校化学研究, 2018, 34(2): 235-240.

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First-principles Study of Mechanical and Electronic Properties of Co-Sn Intermetallics for Lithium Ion Battery Anode

First-principles Study of Mechanical and Electronic Properties of Co-Sn Intermetallics for Lithium Ion Battery Anode

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