Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: E. Lee, K.-R. Lee, and B.-J. Lee (2018), "An interatomic potential for the Li-Co-O ternary system", Computational Materials Science142, 47-58. DOI: 10.1016/j.commatsci.2017.10.010.
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.
See Computed Properties Notes: These files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020. More information on using the 2NNMEAM-QEQ potentials can be found at https://cmse.postech.ac.kr/lammps/140341. File(s):