Lithium-ion Diffusion in Microdomains with an Ordered Configuration of Lithium Lanthanum Titanate

The current molecular dynamics study investigated the Li-ion diffusion behaviour in microdomains with ordered configurations in La2/3–xLi3xTiO3 (x = 0.115). The present study considered three apparent orientations of 90° domain boundaries, where each domain has the ordered structure in the out-of-plane direction. When the structure had no domain boundaries, the diffusion behaviour simply depended on the order parameter. When domain boundaries were introduced, the conductivity varied substantially and was influenced by various microstructural parameters—such the ordering of the structure in each domain, the orientation of the 90° domain boundaries, the concentration of the domain boundaries, and the La-ion concentration at the domain boundaries.