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

Yong Li1, Yunpeng Guo1, Yunhao Wu1

  • 1School of Intelligent Manufacturing and Control Engineering, Shanghai Polytechnic University, Shanghai 201209, China.

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|February 27, 2024
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This study introduces a finite element method (FEM) scheme to analyze stress in spherical nanoparticles during lithiation. The protocol details COMSOL software use for modeling diffusion-induced stress and lithium trapping.

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Area of Science:

  • Computational materials science
  • Chemical engineering
  • Solid-state chemistry

Background:

  • Lithiation induces stress in nanoparticles, affecting battery performance.
  • Accurate modeling of this stress is crucial for battery design.
  • Spherical nanoparticles are common battery electrode materials.

Purpose of the Study:

  • To present a finite element method (FEM)-based scheme for analyzing lithiation-induced stress in spherical nanoparticles.
  • To provide a detailed protocol for implementing this analysis using COMSOL software.
  • To enable the study of lithium trapping during electrochemical cycling.

Main Methods:

  • Utilized a finite element method (FEM)-based scheme.
  • Employed the PDE module within COMSOL Multiphysics software.
  • Defined partial differential equations (PDEs), initial/boundary conditions, and mesh parameters.
  • Implemented mesh division and analysis of lithium trapping.

Main Results:

  • Successfully developed and detailed a computational protocol for stress analysis in lithiated nanoparticles.
  • Demonstrated the application of the protocol for analyzing lithium trapping.
  • The method is adaptable for various diffusion-induced stress problems.

Conclusions:

  • The presented FEM-based protocol offers a robust method for analyzing lithiation-induced stress in spherical nanoparticles.
  • This approach facilitates a deeper understanding of material behavior during battery cycling.
  • The protocol's extensibility supports broader applications in materials science and engineering.