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Now showing items 1 - 5 of 5

  • An interatomic potential for the Li-Co-O ternary system

    Lee, Eunkoo   Lee, Kwang-Ryeol   Lee, Byeong-Joo  

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  • A modified embedded-atom method interatomic potential for ionic systems:

    Lee, Eunkoo   Lee, Kwang-Ryeol   Baskes, M. I.   Lee, Byeong-Joo  

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  • An Interatomic Potential of Li-Mn-O System and Molecular Dynamics Simulations on Li Diffusion in Spinel Li\r \r 1-\r x\r \r Mn\r 2\r O\r 4

    Lee, Eunkoo   Lee, Kwang-Ryeol   Lee, Byeong-Joo  

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  • Modified embedded-atom method interatomic potential for the Fe–Al system

    Lee, Eunkoo   Lee, Byeong-Joo  

    An interatomic potential for the Fe-Al binary system has been developed based on the modified embedded-atom method (MEAM) potential formalism. The potential can describe various fundamental physical properties of Fe-Al binary alloys-structural, elastic and thermodynamic properties, defect formation behavior and interactions between defects-in reasonable agreement with experimental data or higher-level calculations. The applicability of the potential to atomistic investigations of various defect formation behaviors and their effects on the mechanical properties of high aluminum steels as well as Fe-Al binary alloys is demonstrated.
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  • Interatomic Potential of Li-Mn-O and Molecular Dynamics Simulations on Li Diffusion in Spinel Li(1-x)Mn(2)O4

    Lee, Eunkoo   Lee, Kwang-Ryeol   Lee, Byeong-Joo  

    An interatomic potential of the Li-Mn-O ternary system has been developed on the basis of the second-nearest-neighbor modified embedded-atom method(2NN MEAM) formalism combined with a charge equilibration (Qeq) concept. The potential reproduces fundamental physical properties (structural, elastic, thermodynamic and migration properties) of various compounds well, including lithium oxides, manganese oxides, and lithium manganese ternary oxides. Through molecular dynamics (MD) simulations using the developed potential, lithium diffusion properties (activation energy for lithium migration and diffusion coefficient) in spinel Li1-xMn2O4 are also reproduced in good agreement with experiments. We have found that the effect of the lithium vacancy concentration is marginal on the activation energy for lithium diffusion in the Li1-xMn2O4 cathode, but it is significant in the lithium diffusion coefficient. The potential can be further utilized for atomistic simulations of various materials phenomena (phase transitions, defect formation, lithiation/delithiation, etc.) in LIB cathode materials.
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