Li Diffusion Characteristics and Energetics in TiO$_{2}$

We present the results of density functional theory-based calculations for the activation energies of Li diffusion in TiO$_{2}$ crystalline and amorphous structures. Additionally, molecular dynamics simulations using shell potential models are used to investigate the Li ion diffusion mechanisms for various titania morphology. The diffusion pathways and the corresponding energetics for each diffusion mechanism are further probed using the DFT-based Nudged Elastic Band Method. We will report the calculated diffusion energetics (MD and DFT) for each (Li-TiO$_{2})$ system and compare the atomic scale Li transport characteristics on crystalline and amorphous TiO$_{2}$ structures. We also discuss the effect of Li concentration on the diffusion energetics.