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

STAR Protoc. 2024 Mar 15;5(1):102907. doi: 10.1016/j.xpro.2024.102907. Epub 2024 Feb 26.

Authors

Yong Li¹, Yunpeng Guo¹, Yunhao Wu¹, Yin Rao¹, Kai Zhang², Dashun Liu³, Fuqian Yang⁴

Affiliations

¹ School of Intelligent Manufacturing and Control Engineering, Shanghai Polytechnic University, Shanghai 201209, China.
² School of Aerospace Engineering and Applied Mechanics, Tongji University, No.1239 Siping Road, Shanghai 200092, China. Electronic address: kaizhang@tongji.edu.cn.
³ Division of Advanced Engineering Materials, Guangzhou HKUST For Ying Tung Research Institute, Guangzhou 511458, China.
⁴ Materials Program, Department of Chemical and Materials Engineering, University of Kentucky, Lexington, KY 40506, USA. Electronic address: fuqian.yang@uky.edu.

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.

Keywords: Energy; Material sciences.

MeSH terms

Diethylstilbestrol* / analogs & derivatives*
Diffusion
Nanoparticles* / adverse effects

Substances

diethylstilbestrol monophosphate
Diethylstilbestrol