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)
aSchool of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006, China; bDepartment of Mathematics and Physics, Wuyi University, Jiangmen 529020, China; cDepartment of Chemistry, South China Normal University, Guangzhou 510006, China
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.
Received: 03 January 2008
Revised: 23 February 2008
Accepted manuscript online:
Fund: 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
Cite this article:
Hou Xian-Hua(侯贤华), Hu She-Jun(胡社军), Li Wei-Shan(李伟善), Ru Qiang(汝强), Yu Hong-Wen(余洪文), and Huang Zhao-Wen(黄钊文) First-principles study of interphase Ni3Sn in Sn--Ni alloy for anode of lithium ion battery 2008 Chin. Phys. B 17 3422
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