A theoretical and experimental study of the lithiation of $η'$-Cu$_6$Sn$_5$ in a lithium-ion battery

Abstract

In this work, the mechanism of Li insertion in $η'$-Cu$_6$Sn$_5$ to form Li$_2$CuSn 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 {\it in situ} X-ray diffraction experiments. The $η'$-Cu$_6$Sn$_5$ structure, as well as its lithiated products, have been optimized and the electronic charge density calculated in order to study the change in bond character on lithiation. The average insertion voltage of the $η'$-Cu$_6$Sn$_5$-Li$_2$CuSn transformation has been calculated to be 0.378V in good agreement with the experimental value.