%0 Journal Article
%T Atomistic Assessments of Lithium-Ion Conduction Behavior in Glass每Ceramic Lithium Thiophosphates
%J -
%D 2019
%R https://doi.org/10.1021/acsami.8b17524
%X We determined the interatomic potentials of the Li-[PS43每] building block in (Li2S)0.75(P2S5)0.25 (LPS) and predicted the Li-ion conductivity (考Li) of glass每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 考Li 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 污-phase. This glassy LPS has a 考Li of 4.08 ℅ 10每1 mS cm每1, an improvement of ‵100 times relative to that of the 污-phase, which is in agreement with the experiments
%U https://pubs.acs.org/doi/10.1021/acsami.8b17524