Computational Modeling of Heterogeneity of Stress, Charge, and Cyclic Damage in Composite Electrodes of Li-Ion Batteries

Liu, Pengfei; Xu, Rong; Liu, Yijin; Lin, Feng; Zhao, Kejie

doi:10.1149/1945-7111/ab78fa

Title: Computational Modeling of Heterogeneity of Stress, Charge, and Cyclic Damage in Composite Electrodes of Li-Ion Batteries

Journal Article · 05 March 2020 · Journal of the Electrochemical Society (Online)

DOI: https://doi.org/10.1149/1945-7111/ab78fa · OSTI ID:1638245

Liu, Pengfei ^[1]; Xu, Rong ^[2]; Liu, Yijin ^[3];

^[4];

^[2]

Xi'an Jiaotong Univ., Shaanxi (China); Purdue Univ., West Lafayette, IN (United States)
Purdue Univ., West Lafayette, IN (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)

Charge heterogeneity is a prevalent feature in many electrochemical systems. In a commercial cathode of Li-ion batteries, the composite is hierarchically structured across multiple length scales including the sub-micron single-crystal primary-particle domains up to the macroscopic particle ensembles. The redox kinetics of charge transfer and mass transport strongly couples with mechanical stresses. This interplay catalyzes substantial heterogeneity in the charge (re)distribution, stresses, and mechanical damage in the composite electrode during charging and discharging. We assess the heterogeneous electrochemistry and mechanics in a LiNi_xMn_yCo_zO₂ (NMC) cathode using a fully coupled electro-chemo-mechanics model at the cell level. A microstructure-resolved model is constructed based on the synchrotron X-ray tomography data. We calculate the stress field in the composite and then quantitatively evaluate the kinetics of surface charge transfer and Li transport biased by mechanical stresses. We further model the cyclic behavior of the cell. The repetitive deformation of the active particles and the weakening of the interfacial strength cause gradual increase of the interfacial debonding. The mechanical damage impedes electron transfer, incurs more charge heterogeneity, and results in the capacity degradation in batteries over cycles.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515; CBET-1603866

OSTI ID:: 1638245

Journal Information:: Journal of the Electrochemical Society (Online), Vol. 167, Issue 4; ISSN 1945-7111

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 43 works

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