A new universal force-field for the Li<sub>2</sub>S–P<sub>2</sub>S<sub>5</sub>system
Shunsuke Ariga, Takahiro Ohkubo, Shingo Urata, Yutaka Imamura, Taketoshi Taniguchi
Abstract
from AIMD. The developed force-field parameters make it possible to simulate complex materials including amorphous-crystalline interfaces and multiphase glass-ceramics in the CMD framework.
Topics & Concepts
Molecular dynamicsFast ion conductorThiophosphateAmorphous solidIonic conductivityMaterials scienceForce field (fiction)Chemical physicsElectrolyteIonic bondingCeramicInteratomic potentialThermal conductionThermodynamicsIonChemistryPhysical chemistryComputational chemistryCrystallographyPhysicsComposite materialElectrodeQuantum mechanicsOrganic chemistryAdvanced Battery Materials and TechnologiesSolid-state spectroscopy and crystallographyAdvancements in Battery Materials