Cohesive Phase-Field Chemo-Mechanical Simulations of Inter- and Trans- Granular Fractures in Polycrystalline NMC Cathodes via Image-Based 3D Reconstruction: Article No. 234054

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

Research output: Contribution to journalArticlepeer-review

Abstract

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 LiNi0.5Mn0.3Co0.2O (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.
Original languageAmerican English
Number of pages19
JournalJournal of Power Sources
Volume596
DOIs
StatePublished - 2024

NREL Publication Number

  • NREL/JA-5700-88494

Keywords

  • chemo-mechanical
  • image-based 3D reconstruction
  • inter-/trans-(intra-)granular fractures
  • NMC-532 particle
  • phase-field fracture

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