HPC atomic simulations of defect formation and kinetic Monte Carlo simulation of material ageing

Abstract

Kinetic Monte Carlo (KMC) simulations are developed to simulate microstructure evolution under irradiation of structural materials of nuclear power plants. Methods based on rigid lattice atomic KMC and object KMC, despite some approximations, present the advantage to reach significant time, hence irradiation doses. The physical inputs such as the primary damage and defect cluster properties are the results of intensive atomic simulation on high performance computers. Here, atomic KMC is applied to model microstructure evolution of reactor pressure vessel steels and object KMC is applied to zirconium cladding materials.