Phase-field modeling of planar interface electrodeposition in lithium-metal batteries

Marcos Exequiel Arguello; Monica Gumulya; Jos Derksen; Ranjeet Utikar; Victor Manuel Calo

doi:10.1016/j.est.2022.104627

Phase-field modeling of planar interface electrodeposition in lithium-metal batteries

Marcos Exequiel Arguello^* (Corresponding Author), Monica Gumulya, Jos Derksen, Ranjeet Utikar, Victor Manuel Calo

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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Abstract

This paper presents a detailed description of phase-field models of electrodeposition in lithium-anode batteries, along with underlying assumptions and parameters commonly employed. We simulate the coupled electrochemical interactions during a battery charge cycle using finite elements on open-source packages, allowing for parallel computation and time step adaptivity. We compare conventional free energy and grand canonical formulations. We obtain agreement between 1D phase-field simulations and the theoretical Faradic reaction kinetics. We study the mesh-induced errors through spatial convergence analysis. These simulations results set the groundwork for 2D and 3D simulations of dendritic metal electrodeposition in batteries.

Original language	English
Article number	104627
Number of pages	13
Journal	Journal of Energy Storage
Volume	50
Early online date	22 Apr 2022
DOIs	https://doi.org/10.1016/j.est.2022.104627
Publication status	Published - 1 Jun 2022

Keywords

Phase-field modeling
Electrodeposition
Li-metal battery
Finite element method
Interface thickness

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Arguello_etal_JES_Phase_Field_Modelling_AAM
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Cite this

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title = "Phase-field modeling of planar interface electrodeposition in lithium-metal batteries",

abstract = "This paper presents a detailed description of phase-field models of electrodeposition in lithium-anode batteries, along with underlying assumptions and parameters commonly employed. We simulate the coupled electrochemical interactions during a battery charge cycle using finite elements on open-source packages, allowing for parallel computation and time step adaptivity. We compare conventional free energy and grand canonical formulations. We obtain agreement between 1D phase-field simulations and the theoretical Faradic reaction kinetics. We study the mesh-induced errors through spatial convergence analysis. These simulations results set the groundwork for 2D and 3D simulations of dendritic metal electrodeposition in batteries.",

keywords = "Phase-field modeling, Electrodeposition, Li-metal battery, Finite element method, Interface thickness",

author = "Arguello, {Marcos Exequiel} and Monica Gumulya and Jos Derksen and Ranjeet Utikar and Calo, {Victor Manuel}",

note = "Acknowledgments This work was supported by the Aberdeen-Curtin Alliance Scholarship. This publication was also made possible in part by the Professorial Chair in Computational Geoscience at Curtin University. This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 777778 (MATHROCKS). The Curtin Corrosion Centre and the Curtin Institute for Computation kindly provide ongoing support. ",

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doi = "10.1016/j.est.2022.104627",

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T1 - Phase-field modeling of planar interface electrodeposition in lithium-metal batteries

AU - Arguello, Marcos Exequiel

AU - Gumulya, Monica

AU - Derksen, Jos

AU - Utikar, Ranjeet

AU - Calo, Victor Manuel

N1 - Acknowledgments This work was supported by the Aberdeen-Curtin Alliance Scholarship. This publication was also made possible in part by the Professorial Chair in Computational Geoscience at Curtin University. This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 777778 (MATHROCKS). The Curtin Corrosion Centre and the Curtin Institute for Computation kindly provide ongoing support.

PY - 2022/6/1

Y1 - 2022/6/1

N2 - This paper presents a detailed description of phase-field models of electrodeposition in lithium-anode batteries, along with underlying assumptions and parameters commonly employed. We simulate the coupled electrochemical interactions during a battery charge cycle using finite elements on open-source packages, allowing for parallel computation and time step adaptivity. We compare conventional free energy and grand canonical formulations. We obtain agreement between 1D phase-field simulations and the theoretical Faradic reaction kinetics. We study the mesh-induced errors through spatial convergence analysis. These simulations results set the groundwork for 2D and 3D simulations of dendritic metal electrodeposition in batteries.

AB - This paper presents a detailed description of phase-field models of electrodeposition in lithium-anode batteries, along with underlying assumptions and parameters commonly employed. We simulate the coupled electrochemical interactions during a battery charge cycle using finite elements on open-source packages, allowing for parallel computation and time step adaptivity. We compare conventional free energy and grand canonical formulations. We obtain agreement between 1D phase-field simulations and the theoretical Faradic reaction kinetics. We study the mesh-induced errors through spatial convergence analysis. These simulations results set the groundwork for 2D and 3D simulations of dendritic metal electrodeposition in batteries.

KW - Phase-field modeling

KW - Electrodeposition

KW - Li-metal battery

KW - Finite element method

KW - Interface thickness

U2 - 10.1016/j.est.2022.104627

DO - 10.1016/j.est.2022.104627

M3 - Article

VL - 50

JO - Journal of Energy Storage

JF - Journal of Energy Storage

SN - 2352-152X

M1 - 104627

ER -

Phase-field modeling of planar interface electrodeposition in lithium-metal batteries

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Keywords

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