Classical Molecular Dynamics Simulations on Fast Li Ion Conduction in (Li,La)TiO3
In order to reproduce the observed ionic conductivities and activation energies computationally, the potential parameters (PMs) were optimized for classical molecular dynamic simulations on Li ion conduction in the A-site deficient perovskite solid solution La056Li0.33TiO3 with disordered A-site ion arrangement. By the use of the optimized PMs, the conductivities and the activation energies were improved considerably from 4.1×10-3 Scm-1 to 4.4×10-2 Scm-1 at 800 K and 0.02 eV to 0.2 eV, respectively. The pair correlation functions calculated with the optimized PMs reveal 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-, and that the simulated Li location is significantly related to the conductivity.
Kazumi Kato, Tadashi Takenaka, Masasuke Takata and Kazuo Shinozaki
M. Hirakuri et al., "Classical Molecular Dynamics Simulations on Fast Li Ion Conduction in (Li,La)TiO3", Key Engineering Materials, Vol. 388, pp. 61-64, 2009