Computational Simulations of Li Ion Conduction in (Li,La)TiO3
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.
Keiichi Katayama, Kazumi Kato, Tadashi Takenaka, Masasuke Takata and Kazuo Shinozaki
T. Okumura et al., "Computational Simulations of Li Ion Conduction in (Li,La)TiO3 ", Key Engineering Materials, Vol. 320, pp. 275-278, 2006