Unravelling the alkali transport properties in nanocrystalline A<sub>3</sub>OX (A = Li, Na, X = Cl, Br) solid state electrolytes. A theoretical prediction
Long Van Duong, Minh Tho Nguyen, Yohandys A. Zulueta
Abstract
Transport properties of the halogeno-alkali oxides A 3 OX (A = Li, Na, X = Cl, Br) nanocrystalline samples with the presence of ∑3(111) grain boundaries were computed using large-scale molecular dynamic simulations.
Topics & Concepts
Nanocrystalline materialAlkali metalElectrolyteGrain boundaryNanocrystalDiffusionChemistryMaterials scienceFast ion conductorInorganic chemistryPhysical chemistryChemical physicsThermodynamicsCrystallographyNanotechnologyMicrostructurePhysicsElectrodeOrganic chemistryAdvanced Battery Materials and TechnologiesAdvancements in Battery MaterialsThermal Expansion and Ionic Conductivity