Density Functional Theory Study of Diffusion of Lithium in Li-Sn Alloys

Jianjian Shi, Zhiguo Wang, Yong Qing Fu

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26 Citations (Scopus)
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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 languageEnglish
Pages (from-to)3271-3276
JournalJournal of Materials Science
Issue number6
Early online date14 Dec 2015
Publication statusPublished - Mar 2016


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