Cluster Expansion Analysis of Atomic Order in Li-Ion Battery Cathode Material LiCoyNi1-yO2

Lee, Eunseok; Benedek, Roy

doi:10.1149/1945-7111/abba61

Title: Cluster Expansion Analysis of Atomic Order in Li-Ion Battery Cathode Material LiCo_yNi_1-yO₂

Journal Article · Wed Sep 30 00:00:00 EDT 2020 · Journal of the Electrochemical Society (Online)

DOI:https://doi.org/10.1149/1945-7111/abba61· OSTI ID:1712700

Lee, Eunseok ^[1];

^[2]

Mercedes-Benz Research and Development North America, Sunnyvale, CA (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

A modified cluster-expansion treatment was developed recently to analyze atomic order in LiCo_yNi_1-yO₂, a model cathode material for Li-ion batteries. In this treatment, referred to as a “spin-atom” cluster expansion, the occupant of a lattice site is identified by its spin state as well as its atomic species. Further, Effective Cluster Interaction (ECI) coefficients are derived from a large training data set (i.e., the set of atomic arrangements for which DFT calculations are performed) which is filtered by an anomaly detection algorithm to eliminate poorly converged DFT calculations. The cluster expansion incorporates Li-Ni (LN) exchange as well as intralayer Co-Ni (CN) exchange. Monte Carlo simulations based on the cluster expansion were applied to the Ni-rich part of the phase diagram. The simulations predict a miscibility gap between y = 0.05 and y = 0.65.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office; USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357; AC02-05CH11231

OSTI ID:: 1712700

Journal Information:: Journal of the Electrochemical Society (Online), Vol. 167, Issue 13; ISSN 1945-7111

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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