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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Text (Article)
Fu R_ChemElectroChem-accepted_paper.pdf - Accepted Version Download (2MB) | Preview |
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 |
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| 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 > Mathematics, Physics and Electrical Engineering |
| Depositing User: | Ay Okpokam |
| Date Deposited: | 26 Jun 2015 08:09 |
| Last Modified: | 01 Aug 2021 05:03 |
| URI: | http://nrl.northumbria.ac.uk/id/eprint/23196 |
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