Computer simulation of the effect of copper on defect production and damage evolution in ferritic steels

It has long been noticed that the effect of Cu solute atoms is important for the microstructural evolution of ferritic pressure vessel steels under neutron irradiation conditions. Despite the low concentration of Cu in steel, Cu precipitates form inside the a-Fe surrounding matrix and by impeding free dislocation motion considerably contribute to the hardening of the material. It has been suggested that Cu-rich clusters and combined Cu solute atoms-defect clusters that may act as initiating structures of further precipitates nucleate during annealing of displacement cascades. In order to assess the importance of the different mechanisms taking place during collision events in the formation and later evolution of these structures, a detailed Molecular Dynamics (MD) analysis of displacement cascades in a Fe-1.3% at. Cu binary alloy has been carried out. Cascade energies ranging from 1 to 20 keV have been simulated at temperatures of 100 and 600 K using the MDCASK code, in which the Ackland-Finnis-Sinclair many-body interatomic potential has been implemented. The behavior of metastable Cu self-interstitial atoms (SIAs) in the form of mixed Fe-Cu features is studied as well as their impact on the resulting defect structures. It is observed that above 300 K generated Cu SIAs undergo recombination with no substantial effect on the after-cascade microstructure while at 100 K Cu SIAs remain sessile and exhibit a considerable binding to interstitial and vacancy clusters, Finally, the effect that the production of vacancies via collision cascades may have on the self-diffusion of Cu solute atoms is quantitatively addressed by means of determining diffusion coefficients for Cu atoms under different microstructural conditions