First-principles simulation of h interacting with transition elements in molybdenum for nuclear material application
Kun Jie Yang, Yuelin Liu, Peng Shao, Xu Zhang, Quan-Fu Han, Yuming Ma
Topics & Concepts
ElectronegativityVacancy defectMolybdenumChemistryAtom (system on chip)Valence (chemistry)Valence electronAtomic radiusBinding energyCrystallographyDensity functional theoryVan der Waals radiusAtomic physicsChemical physicsComputational chemistryElectronvan der Waals forceInorganic chemistryPhysicsMoleculeNuclear physicsOrganic chemistryComputer scienceEmbedded systemFusion materials and technologiesHydrogen Storage and MaterialsNuclear Materials and Properties