Lee, Eunkoo Lee, Kwang-Ryeol Lee, Byeong-Joo 2024-01-19T23:32:26Z 2024-01-19T23:32:26Z 2021-09-03 2018-02 0927-0256 https://pubs.kist.re.kr/handle/201004/121772 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. (C) 2017 Elsevier B.V. All rights reserved. English ELSEVIER EMBEDDED-ATOM POTENTIALS REACTIVE FORCE-FIELD LITHIUM DIFFUSION AB-INITIO DEFECT CHEMISTRY ATOMISTIC SIMULATION METAL-OXIDES ION LICOO2 TRANSITION An interatomic potential for the Li-Co-O ternary system Article 10.1016/j.commatsci.2017.10.010 1 COMPUTATIONAL MATERIALS SCIENCE, v.142, pp.47 - 58 COMPUTATIONAL MATERIALS SCIENCE 142 47 58 scie scopus 000414875300007 2-s2.0-85033471308 Materials Science, Multidisciplinary Materials Science Article EMBEDDED-ATOM POTENTIALS REACTIVE FORCE-FIELD LITHIUM DIFFUSION AB-INITIO DEFECT CHEMISTRY ATOMISTIC SIMULATION METAL-OXIDES ION LICOO2 TRANSITION Interatomic potential Molecular dynamics Modified embedded atom method Charge equilibration Lithium cobalt oxide LiCoO2 Diffusion coefficient Lithium diffusion Lithium ion battery