A theoretical and experimental study of the lithiation of η'-Cu₆Sn₅ in a lithium-ion battery
Sharma, S. · Fransson, L. · Sjöstedt, E. · Nordström, L. · Johansson, B. · Edström, K.
Original · EN
In this work, the mechanism of Li insertion in η'-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 η'-Cu₆Sn₅ 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'-Cu₆Sn₅-Li₂CuSn transformation has been calculated to be 0.378V in good agreement with the experimental value.
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