A theoretical and experimental study of the lithiation of η′-Cu6Sn5 in a lithium-ion battery

被引：53
|
作者：
Sharma, S [1 ]
Fransson, L
Sjöstedt, E
Nordström, L
Johansson, B
Edström, K
机构：
[1] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, SE-75121 Uppsala, Sweden
[2] Uppsala Univ, Dept Chem Mat, SE-75121 Uppsala, Sweden
[3] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
来源：
JOURNAL OF THE ELECTROCHEMICAL SOCIETY | 2003年 / 150卷 / 03期
关键词：
D O I：
10.1149/1.1544634
中图分类号：
O646 [电化学、电解、磁化学];
学科分类号：
081704 ;
摘要：
The mechanism of Li insertion in eta'-Cu6Sn5 to form Li2CuSn is discussed in detail, based on both theoretical calculations and experimental results. The mechanism is investigated by means of first principles calculations, with the full potential linearized augmented plane wave method, in combination with in situ X-ray diffraction experiments. The eta'-Cu6Sn5 structure, as well as its lithiated products, were optimized and the electronic charge density calculated in order to study the change in bond character on lithiation. The average insertion voltage of the eta'-Cu6Sn5-Li2CuSn transformation has been calculated to be 0.378 V, in good agreement with the experimental value. (C) 2003 The Electrochemical Society.
引用
收藏
页码：A330 / A334
页数：5
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