Protocol for modeling and simulating lithiation-induced stress in largely deformed spherical nanoparticles using COMSOL

Yong Li; Yunpeng Guo; Yunhao Wu; Yin Rao; Kai Zhang; Dashun Liu; Fuqian Yang

doi:10.1016/j.xpro.2024.102907

Protocol for modeling and simulating lithiation-induced stress in largely deformed spherical nanoparticles using COMSOL

Yong Li, Yunpeng Guo, Yunhao Wu, Yin Rao, Kai Zhang, Dashun Liu, Fuqian Yang

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

1 Scopus citations

Abstract

Here, we present a finite element method-based scheme for solving coupled partial differential equations (PDEs) for the analysis of lithiation-induced stress in largely deformed spherical nanoparticles via the PDE module in COMSOL. We describe steps for software installation and setting PDEs, initial/boundary conditions, and mesh parameters. We then detail procedures for dividing the mesh and analyzing lithium trapping during electrochemical cycling. This protocol can also be extended to analyze a wide range of problems involving diffusion-induced stress. For complete details on the use and execution of this protocol, please refer to Li et al.¹

Original language	English
Article number	102907
Journal	STAR Protocols
Volume	5
Issue number	1
DOIs	https://doi.org/10.1016/j.xpro.2024.102907
State	Published - Mar 15 2024

Bibliographical note

Publisher Copyright:
© 2024 The Author(s)

Funding

K.Z. is grateful for the support from the National Natural Science Foundation of China under grant no. 12372173 and the Natural Science Foundation of Shanghai under grant no. 23ZR1468600. The authors sincerely appreciate the computing resources generously provided by the National Supercomputer Center in Guangzhou. Y.L.: conceptualization, methodology, investigation, and writing – original draft. Y.G.: methodology, investigation, and validation. Y.W.: methodology, investigation, and validation. Y.R.: methodology, investigation, and validation. K.Z.: supervision, methodology, funding acquisition, and writing – reviewing and editing. D.L.: methodology, investigation, and validation. F.Y.: supervision, conceptualization, methodology, and writing – reviewing and editing. The authors declare no competing interests. K.Z. is grateful for the support from the National Natural Science Foundation of China under grant no. 12372173 and the Natural Science Foundation of Shanghai under grant no. 23ZR1468600 . The authors sincerely appreciate the computing resources generously provided by the National Supercomputer Center in Guangzhou.

Funders	Funder number
Natural Science Foundation of Shanghai Municipality	23ZR1468600
National Supercomputer Centre in Guangzhou
National Natural Science Foundation of China (NSFC)	12372173

Keywords

Energy
Material sciences

ASJC Scopus subject areas

General Neuroscience
General Biochemistry, Genetics and Molecular Biology
General Immunology and Microbiology

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10.1016/j.xpro.2024.102907

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abstract = "Here, we present a finite element method-based scheme for solving coupled partial differential equations (PDEs) for the analysis of lithiation-induced stress in largely deformed spherical nanoparticles via the PDE module in COMSOL. We describe steps for software installation and setting PDEs, initial/boundary conditions, and mesh parameters. We then detail procedures for dividing the mesh and analyzing lithium trapping during electrochemical cycling. This protocol can also be extended to analyze a wide range of problems involving diffusion-induced stress. For complete details on the use and execution of this protocol, please refer to Li et al.1",

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AU - Li, Yong

AU - Guo, Yunpeng

AU - Wu, Yunhao

AU - Rao, Yin

AU - Zhang, Kai

AU - Liu, Dashun

AU - Yang, Fuqian

PY - 2024/3/15

Y1 - 2024/3/15

N2 - Here, we present a finite element method-based scheme for solving coupled partial differential equations (PDEs) for the analysis of lithiation-induced stress in largely deformed spherical nanoparticles via the PDE module in COMSOL. We describe steps for software installation and setting PDEs, initial/boundary conditions, and mesh parameters. We then detail procedures for dividing the mesh and analyzing lithium trapping during electrochemical cycling. This protocol can also be extended to analyze a wide range of problems involving diffusion-induced stress. For complete details on the use and execution of this protocol, please refer to Li et al.1

AB - Here, we present a finite element method-based scheme for solving coupled partial differential equations (PDEs) for the analysis of lithiation-induced stress in largely deformed spherical nanoparticles via the PDE module in COMSOL. We describe steps for software installation and setting PDEs, initial/boundary conditions, and mesh parameters. We then detail procedures for dividing the mesh and analyzing lithium trapping during electrochemical cycling. This protocol can also be extended to analyze a wide range of problems involving diffusion-induced stress. For complete details on the use and execution of this protocol, please refer to Li et al.1

KW - Energy

KW - Material sciences

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VL - 5

JO - STAR Protocols

JF - STAR Protocols

IS - 1

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Protocol for modeling and simulating lithiation-induced stress in largely deformed spherical nanoparticles using COMSOL

Abstract

Bibliographical note

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Keywords

ASJC Scopus subject areas

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