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A model for diffusion and immobilization of Lithium in SiOC nanocomposite anodes

Stein, Peter and Vrankovic, Dragoljub and Graczyk-Zajac, Magdalena and Riedel, Ralf and Xu, Bai-Xiang (2017):
A model for diffusion and immobilization of Lithium in SiOC nanocomposite anodes.
In: JOM, pp. 1524-1531, 69, (9), ISSN 1047-4838,
DOI: 10.1007/s11837-017-2430-7,
[Online-Edition: https://doi.org/10.1007/s11837-017-2430-7],
[Article]

Abstract

In order to simulate the diffusion of Li ions in SiOC nanocomposites, we developed a reaction-diffusion model for multiphase materials. This model extends existing models for single-phase diffusion through consideration of the ion transport across material interfaces. In each phase, this model regards mobile and immobilized ions together with the irreversible trapping process. The behavior of material interfaces is incorporated using a Butler-Volmer reaction kinetics model. The model is verified using a simple two-phase benchmark on a square domain. Simulations of the coupled diffusion in a random microstructure show a stalling effect, whereby the immobilization process effectively stops the diffusion of mobile ions during the first stages of intercalation.

Item Type: Article
Erschienen: 2017
Creators: Stein, Peter and Vrankovic, Dragoljub and Graczyk-Zajac, Magdalena and Riedel, Ralf and Xu, Bai-Xiang
Title: A model for diffusion and immobilization of Lithium in SiOC nanocomposite anodes
Language: English
Abstract:

In order to simulate the diffusion of Li ions in SiOC nanocomposites, we developed a reaction-diffusion model for multiphase materials. This model extends existing models for single-phase diffusion through consideration of the ion transport across material interfaces. In each phase, this model regards mobile and immobilized ions together with the irreversible trapping process. The behavior of material interfaces is incorporated using a Butler-Volmer reaction kinetics model. The model is verified using a simple two-phase benchmark on a square domain. Simulations of the coupled diffusion in a random microstructure show a stalling effect, whereby the immobilization process effectively stops the diffusion of mobile ions during the first stages of intercalation.

Journal or Publication Title: JOM
Volume: 69
Number: 9
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Dispersive Solids
11 Department of Materials and Earth Sciences > Material Science > Mechanics of functional Materials
Date Deposited: 07 Jun 2017 08:27
DOI: 10.1007/s11837-017-2430-7
Official URL: https://doi.org/10.1007/s11837-017-2430-7
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