Cohesive Phase-Field Chemo-Mechanical Simulations of Inter- and Trans- Granular Fractures in Polycrystalline NMC Cathodes via Image-Based 3D Reconstruction

Chen, Wan-Xin; Allen, Jeffery M.; Rezaei, Shahed; Furat, Orkun; Schmidt, Volker; Singh, Avtar; Weddle, Peter J.; Smith, Kandler; Xu, Bai-Xiang

doi:10.1016/j.jpowsour.2024.234054

Title: Cohesive Phase-Field Chemo-Mechanical Simulations of Inter- and Trans- Granular Fractures in Polycrystalline NMC Cathodes via Image-Based 3D Reconstruction

Journal Article · Tue Jan 23 00:00:00 EST 2024 · Journal of Power Sources

DOI:https://doi.org/10.1016/j.jpowsour.2024.234054· OSTI ID:2311889

Chen, Wan-Xin ^[1]; Allen, Jeffery M. ^[2]; Rezaei, Shahed ^[3]; Furat, Orkun ^[4]; Schmidt, Volker ^[4]; Singh, Avtar ^[5];

^[5];

^[5]; Xu, Bai-Xiang ^[1]

Technical University of Darmstadt (Germany)
National Renewable Energy Laboratory (NREL), Golden, CO (United States). Computational Science Center
Access e.V., Aachen (Germany)
Ulm University (Germany)
National Renewable Energy Laboratory (NREL), Golden, CO (United States). Center for Energy Conversion and Storage Systems

The optimal design and durable utilization of lithium-ion batteries necessitates an objective modeling approach to understand fracture and failure mechanisms. This paper presents a comprehensive chemo-mechanical modeling study focused on elucidating fracture-induced damage and degradation phenomena in the polycrystalline Li_{$$\mathcal{x}$$}Ni_0.5Mn_0.3Co_0.2O₂ (NMC532) cathode. An innovative approach that utilizes image-based reconstructed 3D geometry as finite element (FE) mesh input is employed to enhance the precision in capturing the convoluted architecture and morphological features. For accurately representing the intricate crack configurations within the polycrystalline system, we adopted the cohesive phase-field fracture (CPF) model. Through the integration of advanced image-based geometry reconstruction technique and the promising CPF modeling approach, lithium (de)intercalation induced crack evolution (e.g., nucleation, propagation, branching and diverse modes including inter-/trans-(intra-) granular patterns) and the resulting chemical degradation can be precisely captured, which is also compared and validated with numerical predictions using a continuum damage model. In particular, this model predicts fracture induced degradation under varying fracture properties of grain boundaries and charging rates; the conclusion that NMC particles comprised of larger grains are predicted to have less degradation than those with smaller grains can also be drawn. This comprehensive analysis provides valuable insights into the fracture and degradation within polycrystalline NMC cathodes.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO); German Research Foundation (DFG)

Grant/Contract Number:: AC36-08GO28308; 460684687

OSTI ID:: 2311889

Report Number(s):: NREL/JA-5700-88494; MainId:89273; UUID:d3113a43-8c19-4a0e-b48d-360099fe72de; MainAdminId:71931

Journal Information:: Journal of Power Sources, Vol. 596; ISSN 0378-7753

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Cohesive Phase-Field Chemo-Mechanical Simulations of Inter- and Trans- Granular Fractures in Polycrystalline NMC Cathodes via Image-Based 3D Reconstruction

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