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Modelling stress-affected chemical reactions in non-linear viscoelastic solids with application to lithiation reaction in spherical Si particles
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Poluektov, Mikhail, Freidin, Alexander and Figiel, Lukasz (2018) Modelling stress-affected chemical reactions in non-linear viscoelastic solids with application to lithiation reaction in spherical Si particles. International Journal of Engineering Science, 128 . pp. 44-62. doi:10.1016/j.ijengsci.2018.03.007 ISSN 0020-7225.
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Official URL: https://doi.org/10.1016/j.ijengsci.2018.03.007
Abstract
This paper aims at modelling stress-affected chemical reactions in spherical particles by adopting the chemomechanical framework based on the chemical affinity tensor and combining it with the finite-strain non-linear viscoelastic constitutive model. The model is applied to the chemical reaction between lithium (Li) ions and silicon (Si), which has been considered as promising successor to graphite for use as active material in lithium-ion battery (LIB) anodes. However, during charging of LIBs, Si enters into the chemical reaction with Li ions, causing large volumetric expansion of Si particles, which leads to the emergence of mechanical stresses, which, in turn, can affect the kinetics of the chemical reaction even up to the reaction arrest. In this paper, the propagation of the reaction front separating the chemically transformed and the untransformed phases is modelled, and the coupled stress-diffusion-reaction problem is solved using the finite element approach. The model predicts the retardation and the locking of the chemical reaction in Si depending on the values of the chemical energy parameter, which corresponds to experimental observations.
| Item Type: | Journal Article | |||||||||
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| Subjects: | T Technology > TA Engineering (General). Civil engineering (General) T Technology > TJ Mechanical engineering and machinery |
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| Divisions: | Faculty of Science, Engineering and Medicine > Engineering > WMG (Formerly the Warwick Manufacturing Group) | |||||||||
| Library of Congress Subject Headings (LCSH): | Lithium ion batteries, Silicon--Mechanism of action, Lithium--Mechanism of action, Strains and stresses. | |||||||||
| Journal or Publication Title: | International Journal of Engineering Science | |||||||||
| Publisher: | Elsevier Inc. | |||||||||
| ISSN: | 0020-7225 | |||||||||
| Official Date: | July 2018 | |||||||||
| Dates: |
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| Volume: | 128 | |||||||||
| Page Range: | pp. 44-62 | |||||||||
| DOI: | 10.1016/j.ijengsci.2018.03.007 | |||||||||
| Status: | Peer Reviewed | |||||||||
| Publication Status: | Published | |||||||||
| Access rights to Published version: | Open Access (Creative Commons) | |||||||||
| Date of first compliant deposit: | 15 March 2018 | |||||||||
| Date of first compliant Open Access: | 3 April 2018 | |||||||||
| Funder: | Rossiĭskiĭ fond fundamentalʹnykh issledovaniĭ [Russian Foundation for Basic Research] (RFBR) | |||||||||
| Grant number: | 17-51-12055 | |||||||||
| RIOXX Funder/Project Grant: |
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