Publication date: 10th April 2024
Li-La-Ti-O (LLTiO) is one of the promising electrolytes for all solid-state batteries, and a number of studies on LLTiO and related oxides have been reported in last decades. It has been known that LLTiO electrolyte has various ordered structures in different microscopic scales: LLTiO has an ordered crystal structure along the c-axis at the atomic scale, whilst there are microdomains composed of those ordered crystal structures. The ordering of microstructure significantly could affect the diffusion and mechanical properties of LLTiO. The present study based on ab-initio calculation and molecular dynamics elucidates the deformation behaviour and Li-ion diffusion mechanisms of LLTiO with various orderings of microstructure. In addition, the Li-ion diffusion behaviours under various conditions of mechanical stress are investigated. The microstructural analysis are performed and also the energy barrier for Li-migration is discussed, considering directional deformations and properties. The results reveal unique deformation and diffusion behaviors of LLTiO of ordered microstructures, which are attributed to different lattice deformations between La-poor and La-rich layers and over domain boundaries.
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