@article{5c23e1933c3540b6a26975da613a295e,
title = "Composition dependence of lithium diffusion in lithium silicide: a density functional theory study",
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.",
keywords = "ab initio calculations, composition dependence, density functional theory, diffusion, silicon lithiation",
author = "Zhiguo Wang and Qiulei Su and Huiqiu Deng and Fu, {Yong Qing}",
note = "This is the peer reviewed version of the following article: Composition dependence of lithium diffusion in lithium silicide: a density functional theory study, which has been published in final form at http://dx.doi.org/10.1002/celc.201500201. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.",
year = "2015",
month = sep,
doi = "10.1002/celc.201500201",
language = "English",
volume = "2",
pages = "1292--1297",
journal = "ChemElectroChem",
issn = "2196-0216",
publisher = "Wiley",
number = "9",
}