Atomistic analysis of Li migration in Li1+AlTi2?(PO4)3 (LATP) solid electrolytes

We examine the ionic migration of Li in LATP [$\text{Li}_{1+x} \text{Al}_x \text{Ti}_{2-x} {(\text{P} \text{O}_4)}_3$] solid electrolytes from an atomistic viewpoint by means density functional theory calculations. vary Al content and investigate its effects on crystal structure energy landscape interstitial ions. The profiles governing diffusion are found to be systematically influenced position ions direct vicinity path, we derive a simplified classification scheme three universal profile shapes. overall influence Al/Ti-ratio is analyzed separation into chemical geometrical aspects. This work provides basis for resource-efficient computational examination conductivity with varying Al/Ti concentrations.