Lithium ion battery polycrystal / single crystal positive electrode material multi-physics field coupling modeling and failure analysis method

By constructing a three-dimensional positive electrode particle model and a multi-physical field coupling interface, the problem of unpredictable multi-crystal positive electrode grain boundary block and stress concentration in existing modeling methods is solved, and accurate simulation and performance prediction of the positive electrode materials of lithium-ion batteries are achieved, supporting material optimization and life evaluation.

CN120388664AActive Publication Date: 2025-07-29TSINGHUA SHENZHEN INTERNATIONAL GRADUATE SCHOOL
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Patent Information

Application Number
CN202510883858.5
Authority / Receiving Office
CN · China
Patent Type
Applications(China)
Current Assignee / Owner
Filing Date
2025-06-30
Publication Date
2025-07-29
Estimated Expiration
2045-06-30

AI Technical Summary

Technical Problem

The existing modeling methods are difficult to consider the multi-physical process coupling effect of lithium-ion battery cathode materials at the same time, and cannot accurately predict the cracks and failure paths caused by grain boundary blockage and stress concentration in the polycrystalline positive electrode, and ignore the influence of grain size distribution and orientation differences in the real structure.

Method used

A three-dimensional positive electrode particle structure model is constructed, and a polycrystalline structure is generated by randomly filling non-overlapping spherical grains within the spherical boundary. A finite element simulation platform is introduced to set up a multi-physical coupling interface, a lithium ion diffusion, electrolyte migration and electrochemical reaction models are established, and the lithium concentration-strain-stress coupling relationship is solved, and the potential structural damage area is identified.

Benefits of technology

Multi-physics coupled modeling and simulation are realized, accurately revealing the evolutionary behavior differences between polycrystalline and single-crystalline cathode materials in the electrochemical-mechanical process, providing theoretical basis and simulation tool support for electrode material design, structural optimization and lifetime evaluation.

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Abstract

A lithium ion battery polycrystal / single crystal positive electrode material multi-physics field coupling modeling and failure analysis method comprises the steps that a three-dimensional positive electrode particle structure model is constructed, a polycrystal structure is generated by randomly filling spherical boundaries with non-overlapped spherical crystal grains, and single crystals are complete spheres; importing the model into a finite element simulation platform, and setting a multi-physics field coupling interface; establishing a diffusion, migration and electrochemical reaction kinetic model; establishing a lithium concentration-strain-stress coupling relation and solving the lithium concentration-strain-stress coupling relation; setting a failure criterion based on stress distribution to identify a damaged area; and outputting a simulation result and carrying out structure-performance correlation analysis. The method can reveal the evolution behavior difference of the polycrystalline positive electrode and the monocrystalline positive electrode in the electrochemical-mechanical process, provides reliable theoretical and simulation support for electrode material design, optimization and life evaluation, and provides powerful technical support for optimization design of the high-performance lithium ion battery positive electrode material.
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