Structural dynamics of Schottky and Frenkel defects in ThO<sub>2</sub>: a density-functional theory study
Samuel Moxon, Jonathan M. Skelton, Joshua S. Tse, Joseph M. Flitcroft, Atsushi Togo, David J. Cooke, Da Silva, Robert M. Harker, Mark T. Storr, Stephen C. Parker, Marco Molinari
Abstract
First-principles modelling is used to study the intrinsic Schottky and Frenkel defects in ThO 2 and their impact on the structural dynamics and thermal transport.
Topics & Concepts
Schottky diodeDensity functional theoryDynamics (music)Materials scienceFrenkel defectMolecular dynamicsThermalCrystallographic defectCondensed matter physicsChemical physicsPhysicsThermodynamicsChemistryOptoelectronicsComputational chemistryDiodeAcousticsNuclear Materials and PropertiesHigh Temperature Alloys and CreepNuclear materials and radiation effects