First-principle calculations of vacancy clustering in zirconium-based alloys
Lu Wu, Vasyl O. Kharchenko, Xianggang Kong, Dmitrii O. Kharchenko
Topics & Concepts
Vacancy defectZirconiumCluster (spacecraft)Binding energyMaterials scienceCluster analysisAb initio quantum chemistry methodsAb initioDensity functional theoryCrystallographyChemical physicsComputational chemistryChemistryAtomic physicsMetallurgyPhysicsMoleculeOrganic chemistryComputer scienceProgramming languageMachine learningNuclear Materials and PropertiesFusion materials and technologiesNuclear reactor physics and engineering