Hydrogen solution in tetrahedral or octahedral interstitial sites in zirconium-cobalt hydrogen storage alloy: A first-principles study
Youshan Yang, Lusheng Wang
Topics & Concepts
PseudopotentialCrystallographyFermi levelAntibonding molecular orbitalOctahedronChemistryElectronic structureChemical bondZirconiumDensity functional theoryMaterials scienceCrystal structureAtomic orbitalElectronAtomic physicsComputational chemistryInorganic chemistryOrganic chemistryPhysicsQuantum mechanicsHydrogen Storage and MaterialsNuclear Materials and PropertiesFusion materials and technologies