Multi-physics coupling modeling and failure analysis methods for polycrystalline and single crystal cathode materials of lithium-ion batteries

Through the multi-physics field coupling modeling method, a three-dimensional positive electrode particle structure model was constructed and imported into the finite element simulation platform, which solved the problem of difficulty in predicting grain boundary blocking and stress concentration failure of polycrystalline positive electrode materials in the existing technology, and achieved high-precision simulation and life prediction of lithium-ion battery positive electrode materials.

CN120388664BActive Publication Date: 2025-09-26TSINGHUA SHENZHEN INTERNATIONAL GRADUATE SCHOOL
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Patent Information

Application Number
CN202510883858.5
Authority / Receiving Office
CN · China
Patent Type
Patents(China)
Current Assignee / Owner
Filing Date
2025-06-30
Publication Date
2025-09-26
Estimated Expiration
2045-06-30

AI Technical Summary

Technical Problem

Existing modeling methods for lithium-ion battery positive electrode materials find it difficult to simultaneously consider the multi-physical process coupling effects of crystal structure, electrochemical reaction, lithium diffusion behavior and stress evolution, and cannot accurately predict cracks and failure paths caused by grain boundary blocking and stress concentration in polycrystalline positive electrodes.

Method used

A multi-physics field coupling modeling method is used to construct a three-dimensional positive electrode particle structure model, which is then imported into a finite element simulation platform. The lithium ion diffusion, electrolyte migration, and interface electrochemical reaction models are set up, and a lithium concentration-strain-stress coupling relationship is established. Potential structural damage areas are identified through failure criteria, and multi-physics field coupling simulation results are output.

Benefits of technology

It has achieved a systematic revelation of the differences in the evolutionary behaviors of polycrystalline and single-crystal positive electrode materials in the electrochemical-mechanical process, provided a theoretical basis for electrode material design, structural optimization and life prediction, and improved modeling accuracy and prediction capabilities.

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Abstract

A multi-physics coupling modeling and failure analysis method for polycrystalline and single-crystal cathode materials for lithium-ion batteries involves constructing a three-dimensional cathode particle structure model. The polycrystalline structure is generated by randomly filling non-overlapping spherical grains within a spherical boundary, while the single crystal is a complete sphere. The model is imported into a finite element simulation platform and a multi-physics coupling interface is set up. Diffusion, migration, and electrochemical reaction kinetics models are established. The lithium concentration-strain-stress coupling relationship is established and solved. Failure criteria are set based on the stress distribution to identify the failure region. The simulation results are output and a structure-performance correlation analysis is performed. This method can reveal the differences in the evolutionary behavior of polycrystalline and single-crystal cathodes during electrochemical-mechanical processes, providing reliable theoretical and simulation support for electrode material design, optimization, and lifespan assessment, and providing strong technical support for the optimized design of high-performance cathode materials for lithium-ion batteries.
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