Dopant arrangements in Y-doped BaZrO <sub>3</sub> under processing conditions and their impact on proton conduction: a large-scale first-principles thermodynamics study
Shusuke Kasamatsu, Osamu Sugino, T. Ogawa, Akihide Kuwabara
Abstract
The proton conductivity maximum in doped BaZrO <sub>3</sub> is explained by a percolation <italic>vs.</italic> many-body trapping picture using first-principles thermodynamics calculations.
Topics & Concepts
Thermal conductionDopingProtonDopantTrappingMaterials sciencePercolation (cognitive psychology)ThermodynamicsConductivityCondensed matter physicsPhysicsChemistryPhysical chemistryNuclear physicsBiologyNeuroscienceEcologyAdvancements in Solid Oxide Fuel CellsAdvanced Condensed Matter PhysicsMagnetic and transport properties of perovskites and related materials