Molecular dynamics simulations of high-dose damage production and defect evolution in tungsten
Fredric Granberg, Jesper Byggmästar, K. Nordlund
Abstract
Tungsten has been chosen as the plasma-facing wall material in fusion reactors, due to its high density and melting point. The wall material will not only be sputtered at the surface, but also damaged deep inside the material by energetic particles. We investigate the high-dose damage production and accumulation by computational means using molecular dynamics. We observe that the choice of interatomic potential drastically affects the evolution. The structure and stability of the obtained defect configurations are validated using a quantum-accurate Gaussian approximation potential.
Topics & Concepts
Molecular dynamicsTungstenFusionMelting pointMaterials scienceCrystallographic defectChemical physicsInteratomic potentialPlasmaFusion powerMolecular physicsChemistryPhysicsComposite materialNuclear physicsComputational chemistryCrystallographyMetallurgyLinguisticsPhilosophyFusion materials and technologiesNuclear Materials and PropertiesIon-surface interactions and analysis