A particulate phase-field model for chemical-electrochemical dynamics of Li-ion intercalation in LiFePO4

IF 4.3 2区材料科学 Q2 ENGINEERING, CHEMICAL

Particuology Pub Date : 2025-08-25 DOI:10.1016/j.partic.2025.08.011

Ye Hu , Fang Cheng , Mati ur Rahman

引用次数: 0

Abstract

We investigated a phase-field model incorporating chemical-electrochemical coupling in Li-ion battery materials, particularly LiFePO₄, without altering its olivine topology. This study emphasizes the anomalous diffusion dynamics of lithium ions within the crystal structure during electrochemical cycling. The model, featuring a diffusing interface, comprises two coupled nonlinear second-order parabolic equations. We validated that this model adheres to the principle of entropy increase and demonstrated that global solutions exist for the initial-boundary value problem. Simulation outcomes demonstrate consistency between lithium concentration evolution and interface motion with experimental results reported by research of Laffont.

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LiFePO4中锂离子插层化学-电化学动力学的颗粒相场模型

我们研究了锂离子电池材料中包含化学-电化学耦合的相场模型，特别是LiFePO4，而不改变其橄榄石拓扑结构。本研究强调了电化学循环过程中锂离子在晶体结构内的异常扩散动力学。该模型以扩散界面为特征，由两个非线性二阶耦合抛物方程组成。我们验证了该模型符合熵增原理，并证明了初始边值问题存在全局解。模拟结果与Laffont研究报告的实验结果一致。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Particuology 工程技术-材料科学：综合

CiteScore

6.70

自引率

2.90%

发文量

1730

审稿时长

32 days

期刊介绍： The word ‘particuology’ was coined to parallel the discipline for the science and technology of particles. Particuology is an interdisciplinary journal that publishes frontier research articles and critical reviews on the discovery, formulation and engineering of particulate materials, processes and systems. It especially welcomes contributions utilising advanced theoretical, modelling and measurement methods to enable the discovery and creation of new particulate materials, and the manufacturing of functional particulate-based products, such as sensors. Papers are handled by Thematic Editors who oversee contributions from specific subject fields. These fields are classified into: Particle Synthesis and Modification; Particle Characterization and Measurement; Granular Systems and Bulk Solids Technology; Fluidization and Particle-Fluid Systems; Aerosols; and Applications of Particle Technology. Key topics concerning the creation and processing of particulates include: -Modelling and simulation of particle formation, collective behaviour of particles and systems for particle production over a broad spectrum of length scales -Mining of experimental data for particle synthesis and surface properties to facilitate the creation of new materials and processes -Particle design and preparation including controlled response and sensing functionalities in formation, delivery systems and biological systems, etc. -Experimental and computational methods for visualization and analysis of particulate system. These topics are broadly relevant to the production of materials, pharmaceuticals and food, and to the conversion of energy resources to fuels and protection of the environment.