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

Wang, Zhiguo, Su, Qiulei, Deng, Huiqiu and Fu, Yong Qing (2015) Composition dependence of lithium diffusion in lithium silicide: a density functional theory study. ChemElectroChem, 2 (9). pp. 1292-1297. ISSN 2196-0216

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Official URL: http://dx.doi.org/10.1002/celc.201500201

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.

Item Type: Article
Additional Information: 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.
Uncontrolled Keywords: ab initio calculations; composition dependence; density functional theory; diffusion; silicon lithiation
Subjects: F300 Physics
Department: Faculties > Engineering and Environment > Physics and Electrical Engineering
Depositing User: Ay Okpokam
Date Deposited: 26 Jun 2015 08:09
Last Modified: 15 May 2017 00:39
URI: http://nrl.northumbria.ac.uk/id/eprint/23196

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