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Atomistic Assessments of Lithium-Ion Conduction Behavior in Glass-Ceramic Lithium Thiophosphates
Ji-Su Kim1, Wo Dum Jung1, Ji-Won Son1
1High-Temperature Energy Materials Research Center , Korea Institute of Science and Technology , 5 Hwarang-ro 14-gil , Seongbuk-gu, Seoul 02792 , Republic of Korea.
Abstract:
We determined the interatomic potentials of the Li-[PS43-] building block in (Li2S)0.75(P2S5)0.25 (LPS) and predicted the Li-ion conductivity (σLi) of glass-ceramic LPS from molecular dynamics. The Li-ion conduction characteristics in the crystalline/interfacial/glassy structure were decomposed by considering the structural ordering differences. The superior σLi of the glassy LPS could be attributed to the fact that ∼40% of its structure consists of the short-ranged cubic S-sublattice instead of the hexagonally close-packed γ-phase. This glassy LPS has a σLi of 4.08 × 10-1 mS cm-1, an improvement of ∼100 times relative to that of the γ-phase, which is in agreement with the experiments.
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