中国物理B ›› 2008, Vol. 17 ›› Issue (9): 3422-3427.doi: 10.1088/1674-1056/17/9/046

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First-principles study of interphase Ni3Sn in Sn--Ni alloy for anode of lithium ion battery

李伟善1, 侯贤华2, 汝强2, 余洪文2, 黄钊文2, 胡社军3   

  1. (1)Department of Chemistry, South China Normal University, Guangzhou 510006, China; (2)School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006, China; (3)School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006, China;Department of Mathematics and Physics, Wuyi University, Jiangmen 529020, China
  • 收稿日期:2008-01-03 修回日期:2008-02-23 出版日期:2008-09-08 发布日期:2008-09-08
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 50771046), the Key Program of Natural Science Foundation of Guangdong Province of China (Grant No 05200534), the Program for Tackling Key Problems of Guangdong Province of Chi

First-principles study of interphase Ni3Sn in Sn--Ni alloy for anode of lithium ion battery

Hou Xian-Hua(侯贤华)a), Hu She-Jun(胡社军)a)b)†, Li Wei-Shan(李伟善)c)‡, Ru Qiang(汝强)a), Yu Hong-Wen(余洪文)a), and Huang Zhao-Wen(黄钊文)a)   

  1. a School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006, China; b Department of Mathematics and Physics, Wuyi University, Jiangmen 529020, China; c Department of Chemistry, South China Normal University, Guangzhou 510006, China 
  • Received:2008-01-03 Revised:2008-02-23 Online:2008-09-08 Published:2008-09-08
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 50771046), the Key Program of Natural Science Foundation of Guangdong Province of China (Grant No 05200534), the Program for Tackling Key Problems of Guangdong Province of Chi

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摘要： This paper investigates the mechanism of Li insertion into interphase Ni$_{3}$Sn in Ni--Sn alloy for the anode of lithium ion battery by means of the first-principles plane-wave pseudopotential. Compared with other phases, it is found that the Ni$_{3}$Sn has larger relative expansion ratio and lower electrochemical potential, with its specific plateaus voltage around 0.3eV when lithium atoms are filled in all octahedral interstitial sites, and the relative expansion ratio increasing dramatically when the lithiated phase transits from octahedral interstitial sites to tetrahedral interstitial sites. So this phase is a devastating phase for whole alloy electrode materials.

关键词: Sn--Ni alloy, first-principle, electronic structure, lithium ion battery

Abstract: This paper investigates the mechanism of Li insertion into interphase Ni$_{3}$Sn in Ni--Sn alloy for the anode of lithium ion battery by means of the first-principles plane-wave pseudopotential. Compared with other phases, it is found that the Ni$_{3}$Sn has larger relative expansion ratio and lower electrochemical potential, with its specific plateaus voltage around 0.3eV when lithium atoms are filled in all octahedral interstitial sites, and the relative expansion ratio increasing dramatically when the lithiated phase transits from octahedral interstitial sites to tetrahedral interstitial sites. So this phase is a devastating phase for whole alloy electrode materials.

Key words: Sn--Ni alloy, first-principle, electronic structure, lithium ion battery

中图分类号:  (Alloys )

  • 61.66.Dk
71.20.Be (Transition metals and alloys) 71.20.Dg (Alkali and alkaline earth metals) 82.45.Fk (Electrodes)