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

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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.

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Acknowledgements

This work was financially supported by the National Natural Science Foundation of China (11474047). Funding support from the UoA and CAPEX funding from Northumbria University at Newcastle upon Tyne, Royal academy of Engineering UK-Research Exchange with China and India is acknowledged. This work was carried out at National Supercomputer Center in Tianjin, and the calculations were performed on TianHe-1(A).

Funding

This study was funded by National Natural Science Foundation of China (11474047) and Royal academy of Engineering UK-Research Exchange with China and India.

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Authors and Affiliations

  1. School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, 610054, People’s Republic of China

    Jianjian Shi & Zhiguo Wang

  2. Department of Physics and Electrical Engineering, Faculty of Engineering and Environment, University of Northumbria, Newcastle upon Tyne, NE1 8ST, UK

    Y. Q. Fu

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  1. Jianjian Shi
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  2. Zhiguo Wang
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  3. Y. Q. Fu
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Correspondence to Zhiguo Wang or Y. Q. Fu.

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Shi, J., Wang, Z. & Fu, Y.Q. Density functional theory study of diffusion of lithium in Li–Sn alloys. J Mater Sci 51, 3271–3276 (2016). https://doi.org/10.1007/s10853-015-9639-z

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