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

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

doi:10.1149/1945-7111/ac1811

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

Journal Article · 10 August 2021 · Journal of the Electrochemical Society

DOI: https://doi.org/10.1149/1945-7111/ac1811 · OSTI ID:1820953

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Colorado School of Mines, Golden, CO (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)

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_xNi_0.8Mn_0.1Co_0.1O₂) 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.

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

Sponsoring Organization:: U.S. Department of Defense (DOD), Office of Naval Research; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1820953

Report Number(s):: NREL/JA--5700-79856; MainId:39074; UUID:b19e3f7c-26a6-4479-8a67-e01d2b809698; MainAdminID:61813

Journal Information:: Journal of the Electrochemical Society, Journal Name: Journal of the Electrochemical Society Journal Issue: 8 Vol. 168; ISSN 0013-4651

Publisher:: IOP Publishing - The Electrochemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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