Modeling Cascade Aging in Dilute Fe-Cu Alloys

Abstract

ABSTRACTThe continued safe operation of nuclear reactors and their potential for lifetime extension depends on ensuring reactor pressure vessel integrity. Reactor pressure vessels and structural materials used in nuclear energy applications are exposed to intense neutron fields that create highly non-equilibrium defect concentrations, consisting of a shell of self-interstitial atom and clusters surrounding a vacancy-rich core, over picosecond time scales. This spatially correlated defect production initiates a long chain of events responsible for microstructure evolution and hence irradiation embrittlement. In this paper, we describe the combined use of molecular dynamics (MD) and kinetic lattice Monte Carlo (KMC) to simulate the long-term rearrangement (aging) of displacement cascades in dilute Fe-Cu alloys. The simulations reveal the formation of a continuous distribution of three dimensional cascade vacancy-Cu cluster complexes and demonstrate the critical importance of spatial, as well as short and long-time correlated processes that mediate the effective production of primary defects. Finally, this approach can generate production cross-sections for vacancy-Cu clusters that can then be used in rate theory type models of long term global micro and microstructural evolution.