A theoretical and experimental study of the lithiation of η' -Cu 6 Sn 5 in a lithium-ion battery

Themechanism of Li insertion in -Cu 6 Sn 5 to form Li 2 CuSn isdiscussed in detail, based on both theoretical calculations and experimentalresults. The mechanism is investigated by means of first principlescalculations, with the full potential linearized augmented plane wave method,in combination wi...

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Bibliographic Details
Published in:Journal of the Electrochemical Society 2003, Vol.150 (3), p.A330
Main Authors: Sharma, Sangeeta, Fransson, Linda, Sjöstedt, Elisabeth, Nordström, Lars, Johansson, Börje, Edström, Kristina
Format: Article
Language:English
Subjects:
ab initio calculations
APW calculations
bonds (chemical)
copper alloys
electrochemical electrodes
lithium alloys
secondary cells
tin alloys
X-ray diffraction
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Summary:Themechanism of Li insertion in -Cu 6 Sn 5 to form Li 2 CuSn isdiscussed in detail, based on both theoretical calculations and experimentalresults. The mechanism is investigated by means of first principlescalculations, with the full potential linearized augmented plane wave method,in combination with in situ X-ray diffraction experiments. The -Cu 6 Sn 5 structure, as well as its lithiated products, were optimized andthe electronic charge density calculated in order to study thechange in bond character on lithiation. The average insertion voltageof the -Cu 6 Sn 5 -Li 2 CuSn transformation has been calculated to be 0.378V, in good agreement with the experimental value.                            
ISSN:0013-4651
1945-7111
DOI:10.1149/1.1544634