Hydrogen in zirconium: Atomistic simulations of diffusion and interaction with defects using a new embedded atom method potential
E. Wimmer, Mikael Christensen, W. Wolf, William H. Howland, B.F. Kammenzind, Richard W. Smith
Topics & Concepts
Interatomic potentialEmbedded atom modelVacancy defectZirconiumDiffusionMaterials scienceHydrogenPair potentialDensity functional theoryInterstitial defectAtom (system on chip)Binding energyMolecular dynamicsGrain boundaryThermodynamicsChemistryCrystallographyAtomic physicsComputational chemistryMetallurgyMicrostructurePhysicsDopingComputer scienceOrganic chemistryOptoelectronicsEmbedded systemNuclear Materials and PropertiesHydrogen Storage and MaterialsThermodynamic and Structural Properties of Metals and Alloys