Modeling Coupled Chemo-Mechanical Behavior of Randomly Oriented NMC811 Polycrystalline Li-Ion Battery Cathodes

Kasra Taghikhani, Peter Weddle, J. Berger, Robert Kee

Research output: Contribution to journalArticlepeer-review

12 Scopus Citations


This paper develops a three-dimensional, transient, chemo-mechanical model that predicts the performance of single secondary particle Li-ion battery cathodes. The secondary particles are composed of numerous (approximately 60) randomly oriented single-crystal primary particles. The model incorporates concentration-dependent and anisotropic material properties. As much as possible, electrochemical, transport, and structural properties for crystalline NMC811 (Li x Ni0.8Mn0.1Co0.1O2) are taken from prior publications. Weak Van der Waals bonding between primary particles is modeled empirically using a spring analogy, which enables local primary-particle separations (disintegration) and subsequent reattachments. The model fully couples Li diffusion and the mechanical response. Results include predictions of local Li-concentrations and stresses. High stresses are found near grain boundaries, especially when the lattice orientations are greatly misaligned. Particle separations are characterized in terms of a damage parameter. The model is used to predict the effects of design and operating conditions, including charge/discharge rates, cycling scenarios, and particle sizes.

Original languageAmerican English
Article number080511
Number of pages14
JournalJournal of the Electrochemical Society
Issue number8
StatePublished - 2021

Bibliographical note

Publisher Copyright:
© 2021 The Electrochemical Society ("ECS"). Published on behalf of ECS by IOP Publishing Limited.

NREL Publication Number

  • NREL/JA-5700-79856


  • diffusion-induced stress
  • Li-ion battery
  • NMC electrode particle
  • particle disintegration


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