Computational modeling of coupled mechanical damage and electrochemistry in ternary oxide composite electrodes

Han, Jiaxiu; Sharma, Nikhil; Zhao, Kejie

doi:10.1016/j.jpowsour.2023.234034

Title: Computational modeling of coupled mechanical damage and electrochemistry in ternary oxide composite electrodes

Journal Article · 13 January 2024 · Journal of Power Sources

DOI: https://doi.org/10.1016/j.jpowsour.2023.234034 · OSTI ID:2870104

Han, Jiaxiu ^[1]; Sharma, Nikhil ^[1];

^[1]

Purdue Univ., West Lafayette, IN (United States)

Performance degradation of ternary layered oxide cathodes largely originates from their loss of structural integrity in cyclic usage. Mechanical damage, such as intergranular fracture of the active particles, is not only a mechanical cleavage process but also interferes with electrochemical kinetics such as infiltration of liquid electrolyte, surface corrosion of the constituent primary particles, and may eventually isolate the primary grains from the electron conducting network. Here, in this work, we develop a computational framework that integrates electrochemistry of a LiNi_xMn_yCo_1−x−yO₂ (NMC) composite cathode with mechanical damage of the active particles. To fully examine the intricate chemomechanical behavior of the electrode, we evaluate the effects of the anisotropic material properties, the influence of mechanical potential on Li transport, and the concurrent intergranular fracture and electrolyte penetration along the grain boundaries upon multiple cycles. Electrolyte infiltration benefits capacity retention but aggravates further mechanical damage by corrosion. Structural failure mostly occurs in the first charging due to the anisotropic mechanical strain between the primary grains, while the resulting damage remains stable in the later few cycles. The results are consistent with experimental observations and the integration of electrochemistry and mechanical failure enables a step further understanding of the complex mechanism of battery degradation.

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Research Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: SC0024064

OSTI ID:: 2870104

Journal Information:: Journal of Power Sources, Journal Name: Journal of Power Sources Vol. 595; ISSN 0378-7753

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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