期刊
CHEMELECTROCHEM
卷 2, 期 9, 页码 1292-1297出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/celc.201500201
关键词
ab initio calculations; composition dependence; density functional theory; diffusion; silicon lithiation
资金
- National Natural Science Foundation of China [11474047]
- Royal Academy of Engineering-Research Exchange with China
- Royal Academy of Engineering-Research Exchange with India
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 x 10(-9) and 3.53 x 10(-7) cm(2) 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.
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