Atomistic simulation study of clustering and evolution of irradiation-induced defects in zirconium

Zirconium (Zr) alloys have been widely used as structural materials for in-core components in water-cooled nuclear reactors. During normal operation, these materials are exposed to a neutron flux in the core of the reactor, resulting in material degradation such as irradiation-induced anisotropic growth, thus affecting their performance in the long-term. Experimental and theoretical studies have shown that irradiation-induced defects in zirconium lead to the formation of defect clusters and loops. The anisotropy in the migration of defects has been suggested to play an important role in irradiation growth in pure Zr and its alloys. However, the mechanisms that govern the microstructural evolution that lead to the observed anisotropic growth of Zr is still unclear. In the present work, we perform a molecular dynamics simulation study of irradiation-induced lattice defects in Zr to investigate the formation of clusters and loops. Irradiation-induced damage is modeled by constrained stochastic formation of vacancies and self-interstitial atoms in bulk Zr. Using this approach, the formation and evolution of defect clusters and loops were determined. The dynamic properties of lattice defect structures were investigated through the evaluation of their migration and diffusivity. We found that the diffusivity of vacancy and interstitial clusters is anisotropic and slow, while the diffusivity of large loops is relatively high and confined to the ⟨ a ⟩ plane.