Composition dependence of lithium diffusion in lithium silicide: a density functional theory study

Zhiguo Wang, Qiulei Su, Huiqiu Deng, Yong Qing Fu

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)
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Abstract

The lithiation process of silicon was investigated by using ab initio molecular dynamics. Diffusion coefficients of Li in Li–Si alloys were calculated to be in the range between 2.08×10−9 and 3.53×10−7 cm2 s−1 at room temperature. The results showed that the Li mobility is strongly dependent on the composition of the LixSi alloys. The Li diffusivity in a LixSi alloy can be enhanced by two orders of magnitude when x is increased from 1.0 to 3.75, which can be explained by the instability of the Si network, owing to charge transfer from Li to Si.
Original languageEnglish
Pages (from-to)1292-1297
JournalChemElectroChem
Volume2
Issue number9
DOIs
Publication statusPublished - Sep 2015

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