Finite-size effects on the molecular dynamics simulation of fast-ion conductors: A case study of lithium garnet oxide Li7La3Zr2O12

Matthew J. Klenk, Wei Lai

    Research output: Contribution to journalArticle

    • 1 Citations

    Abstract

    A useful tool to study ionic conduction mechanisms in fast-ion conductors is the molecular dynamics (MD) simulation performed on finite simulation cells with periodic boundary conditions. While there have been many studies of the effect of cell size on the thermodynamics and kinetics of simple liquids, the finite-size effect in fast-ion conductors remains elusive. This work presents a case study to investigate the finite-size effect on the phase transition, self-diffusivity, ionic conductivity, Haven ratio, thermodynamic factor, and Fickian diffusivity using lithium garnet oxide Li7La3Zr2O12 as a model material. It was found that cell sizes influence extracted thermodynamic and kinetic characteristics in different ways with magnitude ranging from weak to strong. For Li7La3Zr2O12, reliable properties can be obtained with a 3 × 3 × 3 (5184 atoms) cell.

    Original languageEnglish (US)
    Pages (from-to)143-149
    Number of pages7
    JournalSolid State Ionics
    Volume289
    DOIs
    StatePublished - Jun 1 2016

    Profile

    Thermodynamics
    Ions
    Alkynes
    cells
    Garnets
    Molecular dynamics
    Lithium
    Kinetics
    Oxides
    Computer simulation
    Feline Sarcoma Viruses
    Nerve Crush
    Cholesterol
    conductors
    thermodynamics
    ions
    simulation
    garnets
    diffusivity
    lithium

    Keywords

    • Fast-ion conductors
    • Finite-size effect
    • Haven ratio
    • Molecular dynamics
    • Thermodynamic factor

    ASJC Scopus subject areas

    • Materials Science(all)
    • Condensed Matter Physics
    • Chemistry(all)

    Cite this

    Finite-size effects on the molecular dynamics simulation of fast-ion conductors : A case study of lithium garnet oxide Li7La3Zr2O12. / Klenk, Matthew J.; Lai, Wei.

    In: Solid State Ionics, Vol. 289, 01.06.2016, p. 143-149.

    Research output: Contribution to journalArticle

    Klenk, Matthew J.; Lai, Wei / Finite-size effects on the molecular dynamics simulation of fast-ion conductors : A case study of lithium garnet oxide Li7La3Zr2O12.

    In: Solid State Ionics, Vol. 289, 01.06.2016, p. 143-149.

    Research output: Contribution to journalArticle

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    abstract = "A useful tool to study ionic conduction mechanisms in fast-ion conductors is the molecular dynamics (MD) simulation performed on finite simulation cells with periodic boundary conditions. While there have been many studies of the effect of cell size on the thermodynamics and kinetics of simple liquids, the finite-size effect in fast-ion conductors remains elusive. This work presents a case study to investigate the finite-size effect on the phase transition, self-diffusivity, ionic conductivity, Haven ratio, thermodynamic factor, and Fickian diffusivity using lithium garnet oxide Li7La3Zr2O12 as a model material. It was found that cell sizes influence extracted thermodynamic and kinetic characteristics in different ways with magnitude ranging from weak to strong. For Li7La3Zr2O12, reliable properties can be obtained with a 3 × 3 × 3 (5184 atoms) cell.",
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