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January 1, 1999Journal of the Ceramic Society of JapanOpen Access

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

Tetsuhiro Katsumata Yoshiyuki Inaguma Mitsuru Itoh Katsuyuki Kawamura

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Abstract

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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Katsumata et al. (1999) studied this question.

synapsesocial.com/papers/6a73d0897a55add240bcf0bb https://doi.org/10.2109/jcersj.107.615

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