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dc.contributor.authorLiu Hui_Ying
dc.contributor.author刘慧英
dc.contributor.authorHou Zhu_Feng
dc.contributor.author侯柱锋
dc.contributor.authorZhu Zi_Zhong
dc.contributor.author朱梓忠
dc.contributor.authorHuang Mei_Chun
dc.contributor.author黄美纯
dc.contributor.authorYang Yong
dc.contributor.author杨勇
dc.date.accessioned2011-12-16T00:49:22Z
dc.date.available2011-12-16T00:49:22Z
dc.date.issued2004
dc.identifier.citationACTA PHYSICA SINICA,2004,53(11):3868-3872zh_CN
dc.identifier.issn1000-3290
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/11390
dc.description.abstractInSb is an important non-carbon-bearing anode material for lithium (ion) batteries. An ab initio method with first-principles pseudopotentials based on the density functional theory has been used to calculate the total energies, formation energies and equilibrium volumes of Li intercalations in InSb in 125 possible cases. Comparing with the experimental voltage profile curve, we have picked out the possible reaction routes of Li insertions in InSb and a theoretical voltage profile curve is reached. Our results show that, from bulk InSb to bulk Li3Sb, there are no possible reaction routes undergoing five or more intermediate phases. The most favored route for undergoing only one intermediate phase is Li + In4Sb4 --> Li1In4Sb4, 11Li + Li1In4Sb4 --> Li12Sb4 + 4In; whereas there exists only one reaction route for undergoing four intermediate phases, that is, Li + In4Sb4 --> Li1In4Sb4, 2Li + Li1In4Sb4 --> Li3In3Sb4, 4Li + Li3In4Sb4 --> Li7In3Sb4 + In, 3Li + Li(7)ln(3)Sb(4) --> Li(10)ln(2)Sb(4) + In, 2Li + Li10In2Sb4 --> Li12Sb4 + 2In.zh_CN
dc.language.isozhzh_CN
dc.publisherCHINESE PHYSICAL SOCzh_CN
dc.subjectInSbzh_CN
dc.subjectLi insertionzh_CN
dc.subjectvoltage profile curvezh_CN
dc.subjectab initio calculationzh_CN
dc.titleAb initio calculation of the voltage profile curve of Li insertions in InSbzh_CN
dc.typeArticlezh_CN


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