Molecular Dynamics Simulation of Lithium Ion Conduction in the Li-ADPESS La_(0.56)Li_(0.33)TiO_3

摘要

In order to study the dynamics and the location of the Li ions in the Li-ADPSS La_(0.56)Li_(0.33)TiO_3, the mean square displacement (MSD), the trajectories and the pair-correlation functions (PCF) have been examined through the molecular dynamics simulation. A large increase in the MSD of the Li ions with time and broadening of all the PCF peaks regarding the Li ions reflect the fast Li ion conduction. The average interatomic distances determined from PCFs and the trajectories of the Li ions indicate that the Li ions move vigorously in the vicinity of some mid-points between the center of the A-sites and the centers of six square bottlenecks in the unit cell and between the mid-points. This is consistent well with the location of the Li ions, suggested from previous ~6Li -NMR studies.