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

doi:10.1007/s40242-018-7340-x

Chemical Research in Chinese Universities ›› 2018, Vol. 34 ›› Issue (2): 235-240.doi: 10.1007/s40242-018-7340-x

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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).

Abstract

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]. Chemical Research in Chinese Universities, 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

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