Abstract
Diffusion of Li in LixSn 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 LixSn alloys was found to agree well with experimental results. Diffusion coefficients of the Li in the LixSn alloys were calculated to be in the range between 6.6×10-8 cm2s-1 to 5.6×10-7 cm2s-1 at room temperature, which is within the range between 8.0×10-8 cm2s-1 to 5.9×10-7 cm2s-1 obtained from the experimental measurement.
Original language | English |
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Pages (from-to) | 3271-3276 |
Journal | Journal of Materials Science |
Volume | 51 |
Issue number | 6 |
Early online date | 14 Dec 2015 |
DOIs | |
Publication status | Published - Mar 2016 |
Keywords
- Density functional theory
- LixSn alloys
- Voltage
- Diffusion
- Molecular dynamics