Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 11, Issue 1, Pages 13-18Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.8b17524
Keywords
glass-ceramic; molecular dynamics; interatomic potentials; sulfide electrolyte; lithium thiophosphate
Funding
- Energy Efficiency & Resources Core Technology Program of the Korea Institute of Energy Technology Evaluation and Planning (KETEP) via the Ministry of Trade, Industry & Energy, Republic of Korea [20152020106100]
- Dual Use Technology Program of the Institute of Civil Military Technology Cooperation via the Ministry of Trade, Industry & Energy and Defense Acquisition Program Administration [17-CM-EN-11]
- Technology Development Program to Solve Climate Changes of the National Research Foundation (NRF) - Ministry of Science and ICT [2017M1A2A2044482]
- Korea Evaluation Institute of Industrial Technology (KEIT) [20152020106100] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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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 (sigma(Li)) 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 sigma(Li) of the glassy LPS could be attributed to the fact that similar to 40% of its structure consists of the short-ranged cubic S-sublattice instead of the hexagonally close-packed gamma-phase. This glassy LPS has a sigma(Li) of 4.08 X 10(-1) mS cm(-1), an improvement of similar to 100 times relative to that of the gamma-phase, which is in agreement with the experiments.
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