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Computational Simulations of Li Ion Conduction in (Li,La)TiO3

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Abstract:

The locations and local environments of the Li ions in La0.56Li0.33TiO3 have been investigated by classical molecular dynamics (MD) simulations and first-principles (FP) calculations. The pair correlation functions of Li-O and Li-Ti indicate that the Li ions are located somewhat broadly mainly in the vicinity of the midpoint between the center of the A-site and the center of the bottleneck formed by four O2-. This is consistent well with that suggested from previous neutron diffraction and 6Li-NMR studies. The FP calculations suggest a different location of the Li ion in the vicinity of the midpoint between the centers of two adjcent bottlenecks; however it coincides with one of the locations shown by the trajectories simulated with the MD calculations.

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Periodical:

Key Engineering Materials (Volume 320)

Pages:

275-278

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.320.275

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Online since:

September 2006

Authors:

Toyoki Okumura, Ayumi Dodomi, Morihiro Saito, Jun Kuwano

Keywords:

First-Principle Calculations, Ionic Conductivity, Li-ADPESS, Lithium-Ion, Molecular Dynamic Simulation

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© 2006 Trans Tech Publications Ltd. All Rights Reserved

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