Determining the diffusion behavior of point defects in zirconium by a multiscale modelling approach
Mingjin Zhou, Baoqin Fu, Qing Hou, Lu Wu, Rongjian Pan
Topics & Concepts
Kinetic Monte CarloDiffusionMolecular dynamicsCrystallographic defectMetastabilityMaterials scienceEmbedded atom modelAnisotropyKinetic energyPlane (geometry)Density functional theoryChemistryChemical physicsThermodynamicsCrystallographyMonte Carlo methodComputational chemistryPhysicsGeometryMathematicsStatisticsQuantum mechanicsOrganic chemistryNuclear Materials and PropertiesFusion materials and technologiesHigh Temperature Alloys and Creep