NIMSAWARD2025-abstracts

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P1-2663LithiumIonTransportinGrainBoundariesofBetaLi3PS4SolidElectrolytebyLargeScaleMolecularDynamicsSimulationswithMomentTensorPotentialSolid：：BetaLi3PS4(βLPS)isapromisingsolidelectrolyte(SE)forallsolidstatebatteriesduetoitsgoodformabilityandlowprocessingcost.ItsLiionicconductivitycanvarybyordersofmagnitudedependingonthesynthesisandprocessingconditions.Oneofthepossiblereasonsforthisisthegrainboundary(GB)contribution,whichisstillpoorlyunderstood.β𝜉𝜉β𝜉𝜉βConclusionβIntroductionHere,theLiiontransportintiltandtwistGBsaswellasamorphous/crystalinterfacesofβLPSissystematicallybyperforminglargescalemoleculardynamics(MD)simulationswithahighlyaccuratemomenttensorinteratomicpotential(MTP).(R.Jalem,M.L.H.Chandrappa,J.Qi,Y.TateyamaandS.P.Ong*.EnergyAdv.,2023,2,20292041)underDiscussionαξξααth and neighbor atom’s atomic type ()–