Rapidly convergent cluster expansion and application to lithium ion battery materials

Lee, Eunseok; Iddir, Hakim; Benedek, Roy

doi:10.1103/PhysRevB.95.085134

Title: Rapidly convergent cluster expansion and application to lithium ion battery materials

Journal Article · Wed Feb 22 00:00:00 EST 2017 · Physical Review. B

DOI:https://doi.org/10.1103/PhysRevB.95.085134· OSTI ID:1544402

Lee, Eunseok ^[1]; Iddir, Hakim ^[2]; Benedek, Roy ^[3]

Univ. of Alabama, Huntsville, AL (United States). Dept. of Mechanical and Aerospace Engineering
Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division

The convergence of a cluster expansion for lithium transition-metal (TM) oxides is improved by explicit treatment of TM magnetic moments. The approach is applied to layered LiCoyNi1-yO2 (NC). The ground state and low-lying excited state structures are identified, and the distribution of TM ions and magnetic moment in those structures is investigated to explain the origin of Ni-antisite ions and Jahn-Teller distortion. The developed model also reveals the mechanisms governing the atomic arrangement of NC, including in-plane Co-Co vs Co-Ni competition, magnetic frustration vs disproportionation competition, and cationic interactions spanning adjacent layers.

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

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office. Battery Materials Research (BMR) Program; USDOE

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

OSTI ID:: 1544402

Alternate ID(s):: OSTI ID: 1344596; OSTI ID: 1872942

Journal Information:: Physical Review. B, Vol. 95, Issue 8; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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Towards Ultra Low Cobalt Cathodes: A High Fidelity Computational Phase Search of Layered Li-Ni-Mn-Co Oxides Houchins, Gregory; Viswanathan, Venkatasubramanian Journal of The Electrochemical Society, Vol. 167, Issue 7 https://doi.org/10.1149/2.0062007jes	journal	January 2020
Towards Ultra Low Cobalt Cathodes: A High Fidelity Computational Phase Search of Layered Li-Ni-Mn-Co Oxides Houchins, Gregory; Viswanathan, Venkatasubramanian arXiv https://doi.org/10.48550/arxiv.1805.08171	text	January 2018
First-principles theory of doping in layered oxide electrode materials Hoang, Khang arXiv https://doi.org/10.48550/arxiv.1710.09895	text	January 2017

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