A systematic ab initio study of vacancy formation energy, diffusivity, and ionic conductivity of Ln2NiO4+δ (Ln=La, Nd, Pr)
Songge Yang, Guangchen Liu, Yueh‐Lin Lee, Jean‐Marc Bassat, Jacinthe Gamon, Antoine Villesuzanne, John Pietras, Xiao‐Dong Zhou, Yu Zhong
Topics & Concepts
Thermal diffusivityVacancy defectIonic conductivityIonic bondingActivation energyAb initioDiffusionThermodynamicsThermal conductivityConductivityChemistryMaterials scienceAb initio quantum chemistry methodsPhysical chemistryIonCrystallographyPhysicsMoleculeOrganic chemistryElectrolyteElectrodeAdvancements in Solid Oxide Fuel CellsNuclear materials and radiation effectsThermal Expansion and Ionic Conductivity