The experimental results on neutron-irradiated reactor pressure vessel (RPV) steels have revealed grain boundary segregation of phosphorous (P) due to neutron irradiation, which may lead to intergranular fracture. Because of the lack of experimental database, however, the dependence of the segregation on variables such as dose, dose-rate, and temperature is not clear. Here, we incorporate the parameters determined by first-principles calculations into the rate theory model which was developed for bcc lattice on the basis of the fcc lattice model proposed by Murphy and Perks [1], and apply it to the simulation of irradiation-induced P segregation in bcc iron. We evaluate the grain boundary P coverage and discuss its dependence on dose-rate and irradiation temperature by comparing our results with previously reported results and experimental data. As results, we find that dose-rate does not affect the grain boundary P coverage within the range of our simulation condition and that the dependence on irradiation temperature differs remarkably from the previous results.
Local Atomic Configuration of Dislocation-Accumulated Grain Boundary and Energetics of Gradual Transition from Low Angle to High Angle Grain Boundary in Pure Aluminum by First-Principles Calculations
