Development and application of a uranium mononitride (UN) potential: Thermomechanical properties and Xe diffusion
Vancho Kocevski, M. Cooper, Antoine Claisse, David A. Andersson
Topics & Concepts
Interatomic potentialFrenkel defectEmbedded atom modelThermal expansionThermodynamicsDensity functional theoryPotential energyMolecular dynamicsMaterials sciencePair potentialChemistryHeat capacityCrystallographic defectComputational chemistryAtomic physicsCrystallographyPhysicsNuclear Materials and PropertiesRare-earth and actinide compoundsMachine Learning in Materials Science