Kim, Ji-Su Jung, Wo Dum Choi, Sungjun Son, Ji-Won Kim, Byung-Kook Lee, Jong-Ho Kim, Hyoungchul 2024-01-19T22:01:47Z 2024-01-19T22:01:47Z 2021-09-03 2018-09 1948-7185 https://pubs.kist.re.kr/handle/201004/120981 The ion-transport phenomenon, determined by the interaction of strain and electrostatic energy, is one of the most important examples that confirms the effects of the polymorphism and atomic morphology. We investigated the correlation between the structural morphology and Li-ion conduction characteristics in alpha-Li3PS4, a high-temperature phase of the Li3PS4, using ab initio molecular dynamics (AIMD) calculations. We successfully reproduced the thermal disorder and partial occupancy observed at high temperatures by AIMD and confirmed the Li-ion sites and its migration pathways. The activation energy and Li-ion conductivity of alpha-Li3PS4 at room temperature were predicted to be about 0.18 eV and 80 mS cm(-1), respectively, indicating that alpha-Li3PS4 is one of the fastest Li-ion conductors known so far. The fast Li-ion conduction in alpha-Li3PS4 is mainly caused by the BCC S-sublattice and tetrahedron- tetrahedron pathway with fully occupied Li-ion sites. Therefore, alpha-Li3PS4 having a BCC S-sublattice offers a promising structural morphology for effective Li-ion conduction. English American Chemical Society Thermally Induced S-Sublattice Transition of Li3PS4 for Fast Lithium-Ion Conduction Article 10.1021/acs.jpclett.8b01989 1 The Journal of Physical Chemistry Letters, v.9, no.18, pp.5592 - 5597 The Journal of Physical Chemistry Letters 9 18 5592 5597 N scie scopus 000445713200057 2-s2.0-85053630016 Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Atomic, Molecular & Chemical Chemistry Science & Technology - Other Topics Materials Science Physics Article SOLID ELECTROLYTES PHASE-TRANSITION 1ST-PRINCIPLES STABILITY STABILIZATION DIFFUSION LI7P3S11 INSIGHTS GLASSES lithium-ion conductor Li3PS4 phase transition body-centered cubic ab-initio molecular dynamics all-solid-state battery solid electrolyte