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- W2761198882 abstract "Abstract Although large-scale atomistic simulations provide useful insights into various material phenomena, such studies on LiCoO2, which is the most widely used cathode material for lithium ion batteries (LIBs), have rarely been undertaken due to difficulties in developing adequate interatomic potentials. In this study, an interatomic potential (2NNMEAM + Qeq) for the Li-Co-O ternary system is developed to carry out molecular dynamics (MD) simulation studies on lithium cobalt oxides. Potential parameters are optimized so that the potential can successfully reproduce fundamental materials properties (structural, elastic, thermodynamic and migration properties) of various compounds of sub-binary and lithium cobalt ternary oxide systems. Through MD simulations, we investigate lithium diffusion properties (activation energy for lithium migration and diffusion coefficient) in layered Li1−xCoO2 (0 ≤ x ≤ 0.5) of various lithium vacancy concentrations. We find that the lithium vacancy concentration has a significant influence on the activation energy for lithium diffusion and the lithium diffusion coefficient in the Li1−xCoO2 cathode. The developed potential can be further utilized for atomistic simulation studies on other materials phenomena (phase transitions, defect formation, lithiation/delithiation, etc.) in LIB cathode materials." @default.
- W2761198882 created "2017-10-20" @default.
- W2761198882 creator A5028022783 @default.
- W2761198882 creator A5073968015 @default.
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- W2761198882 date "2018-02-01" @default.
- W2761198882 modified "2023-10-03" @default.
- W2761198882 title "An interatomic potential for the Li-Co-O ternary system" @default.
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- W2761198882 doi "https://doi.org/10.1016/j.commatsci.2017.10.010" @default.
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