Atomistic assessments of lithium-ion conduction behavior in glass-ceramic lithium thiophosphates

Title
Atomistic assessments of lithium-ion conduction behavior in glass-ceramic lithium thiophosphates
Authors
김병국이종호김형철손지원정경윤정훈기김지수정으뜸
Keywords
glass-ceramic; molecular dynamics; interatomic potentials; sulfide electrolyte; lithium thiophosphate
Issue Date
2019-01
Publisher
ACS Applied Materials & Interfaces
Citation
VOL 11-18
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 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.
URI
http://pubs.kist.re.kr/handle/201004/68919
ISSN
1944-8244
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KIST Publication > Article
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