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

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【作者】 侯贤华； 胡社军； 李伟善； 汝强； 余洪文； 黄钊文；

【Author】 Hou Xian-Hua a),Hu She-Jun a)b),Li Wei-Shan c),Ru Qiang a),Yu Hong-Wen a),and Huang Zhao-Wen a) 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

【机构】 School of Physics and Telecommunication Engineering,South China Normal University； Department of Mathematics and Physics,Wuyi University； Department of Chemistry,South China Normal University；

【摘要】 This paper investigates the mechanism of Li insertion into interphase Ni3Sn 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 Ni3Sn has larger relative expansion ratio and lower electrochemical potential,with its specific plateaus voltage around 0.3 eV 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.

【Abstract】 This paper investigates the mechanism of Li insertion into interphase Ni3Sn 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 Ni3Sn has larger relative expansion ratio and lower electrochemical potential,with its specific plateaus voltage around 0.3 eV 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；
【Key words】 Sn-Ni alloy； first-principle； electronic structure； lithium ion battery；
【基金】 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 China (Grant No 2006A10704003);the Program for Tackling Key Problems of Guangzhou City of China (GrantNo 2006Z3-D2031)
  • 【文献出处】 Chinese Physics B ,中国物理B , 编辑部邮箱 ,2008年09期
  • 【分类号】TM912
  • 【被引频次】7
  • 【下载频次】72
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