Density functional theory study of diffusion of lithium in Li–Sn alloys

Abstract

Diffusion of Li in Li x Sn alloys was investigated using a density functional theory in order to fully understand the lithiation process in these types of Li ion batteries. Variation of the calculated open-circuit voltages of the Li x Sn alloys was found to agree well with experimental results. Diffusion coefficients of the Li in the Li x Sn alloys were calculated to be in the range between 6.6 × 10−8 and 5.6 × 10−7 cm2 s−1 at room temperature, which is within the range between 8.0 × 10−8 and 5.9 × 10−7 cm2 s−1 obtained from the experimental measurement.