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Report No.

Numerical simulation of irradiation-induced grain-boundary phosphorous segregation in reactor pressure vessel steels using rate theory model with first-principles calculations

Ebihara, Kenichi   ; Yamaguchi, Masatake   ; Nishiyama, Yutaka ; Onizawa, Kunio ; Matsuzawa, Hiroshi*

We incorporate the parameters obtained from first-principles calculations into the rate theory model which was developed for bcc lattice, and apply it to the simulation of irradiation-induced phosphorous segregation in bcc iron. We evaluate the grain boundary phosphorous 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 phosphorous coverage within the range of our simulation condition and that the dependence on irradiation temperature differs remarkably from the previous results.



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