A theoretical and experimental study of the lithiation of η'-Cu6Sn5 in a lithium-ion battery
2003 (English)In: Journal of the Electrochemical Society, ISSN 0013-4651, Vol. 150, no 3, A330-A334 p.Article in journal (Refereed) Published
Themechanism of Li insertion in -Cu6Sn5 to form Li2CuSn 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 -Cu6Sn5structure, 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 -Cu6Sn5-Li2CuSn transformation has been calculated to be 0.378V, in good agreement with the experimental value.
Place, publisher, year, edition, pages
2003. Vol. 150, no 3, A330-A334 p.
lithium alloys, copper alloys, tin alloys, ab initio calculations, APW calculations, X-ray diffraction, bonds (chemical), secondary cells, electrochemical electrodes
Physical Sciences Inorganic Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-89768DOI: 10.1149/1.1544634OAI: oai:DiVA.org:uu-89768DiVA: diva2:161504