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

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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:

Edited by:

Keiichi Katayama, Kazumi Kato, Tadashi Takenaka, Masasuke Takata and Kazuo Shinozaki

Pages:

275-278

DOI:

10.4028/www.scientific.net/KEM.320.275

Citation:

T. Okumura et al., "Computational Simulations of Li Ion Conduction in (Li,La)TiO3 ", Key Engineering Materials, Vol. 320, pp. 275-278, 2006

Online since:

September 2006

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$38.00

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