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**Journal of Power Sources**

Volume 598, 1 April 2024, 234109
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Multiscale modelling of Si
based Li-ion battery anodes

Author links open overlay panelFabrizio Silveri a b 1
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Matteo Alberghini a ¹, Vivien Esnault c, Andrea Bertinetti a, Virgile Rouchon c, Mattia Giuliano d, Gauthier Gudendorff c, Chen Zhao e, Jerome Bikard e, Mauro Sgroi b d, Alessio Tommasi a, Martin Petit c
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https://doi.org/10.1016/j.jpowsour.2024.234109

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## Highlights

* Multiscale model of a SiOₓ/C composite anode for lithium-ion batteries.

* Direct correlation of nano- and micro-scale morphology with electrode stability.

* *Ab initio* theoretical volumetric expansion value for Li₃.75Si validated at +244%.

* *Morphology-specific SiOₓ/C particle volumetric expansion in the range 60%-100%.*

* *Low-swelling SiOₓ/C particles preserve up to 90% binder upon lithiation at 875 mAh/g.*
**Abstract**

Silicon-based composite anodes continue to raise interest for their
high theoretical specific capacity, but the complexity of their
behaviour during battery operation presents an obstacle to both
their characterization and their practical application. In this paper
we present a comprehensive multiscale model of a Si-based
composite anode, based on a detailed characterization and
encompassing nano-, micro-, and meso-scale details. The model is
used to explore the relationship between the chemo-mechanical
changes in the anode components and the electrode stability during
battery operation, through the prediction of the morphological
evolution of the material during the lithiation process. Through the
combined analysis of DFT, FEM, and DEM models we highlight the
influence of Si and SiO₂ lithiation on electrode swelling and
damage, and the predominant influence of particle-level
morphology on electrochemical behaviour.

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**Keywords**

Lithium-ion batteries

Multiscale modelling

Materials modelling

Silicon-based anode

Density functional theory

Finite elements method

Discrete element method
# Data availability

Data will be made available on request.

# Cited by (0)

1

Shared first authorship.

© 2024 The Authors. Published by Elsevier B.V.

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