Atomistic assessments of lithium-ion conduction behavior in glass-ceramic lithium thiophosphates
- Atomistic assessments of lithium-ion conduction behavior in glass-ceramic lithium thiophosphates
- 김병국; 이종호; 김형철; 손지원; 정경윤; 정훈기; 김지수; 정으뜸
- glass-ceramic; molecular dynamics; interatomic potentials; sulfide electrolyte; lithium thiophosphate
- Issue Date
- ACS Applied Materials & Interfaces
- VOL 11-18
- 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 Liion 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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