Perovskite crystal symmetry and oxygen-ion transport: a molecular-dynamics study of perovskite
Elisabeth Robens, Robert Rauschen, Johannes Kaub, Jana P. Parras, Dennis Kemp, Colin L. Freeman, Roger A. De Souza
Abstract
Oxygen diffusion in CaTiO 3 is revealed through molecular dynamics (MD) simulations to have a smaller activation enthalpy in the high-symmetry phase.
Topics & Concepts
Perovskite (structure)Symmetry (geometry)Molecular dynamicsOxygenCrystal (programming language)Oxygen transportChemical physicsIonCondensed matter physicsMaterials scienceDynamics (music)PhysicsChemistryCrystallographyComputer scienceQuantum mechanicsMathematicsGeometryAcousticsProgramming languageAdvancements in Solid Oxide Fuel CellsElectronic and Structural Properties of OxidesMagnetic and transport properties of perovskites and related materials