Molecular Dynamics Simulation of the High Lithium Ion Conductor, La0.6i0.2TiO3.

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  • 高リチウムイオン伝導体, La<sub>0.6</sub>Li<sub>0.2</sub>TiO<sub>3</sub>の分子動力学シミュレーション
  • Molecular Dynamics Simulation of the High Lithium Ion Conductor,La0.6Li0.2TiO3

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Molecular dynamics (MD) simulation was carried out on the high Li ion conductor, La0.6Li0.2TiO3, using the partially ionic model (PIM). MD simulation of the Li ion conductivity with the variation of mobile ion size under high pressure revealed that this compound had the optimum lattice size for Li ion conduction and that the skeletal lattice was too small for Li+ ion to show the highest conductivity.

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