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Rate theory model of phosphorus grain boundary segregation considering atomistic processes

Ebihara, Kenichi   ; Suzudo, Tomoaki   ; Yamaguchi, Masatake   

Phosphorus (P) atoms bring about grain boundary (GB) embrittlement in steel materials and can influence the rise of ductile-brittle transition temperature in reactor pressure vessel steels. Thus, a rate theory model for analyzing irradiation-induced GB P segregation is developed based on the atomistic processes. So far, we have incorporated the trapping process to the model based on the result of molecular dynamics (MD) simulations. However, the conventional model is used for the trapping process. In this study, we simulated the migration of a P atom in a GB. In addition, based on the consideration of the MD results, we modified the de-trapping model and applied the rate theory model to the temperature dependence of irradiation-induced GB P segregation. It was found that P atoms migrate through a gap in the GB region. In the calculated GB P segregation, the GB P coverage increased at T $$>$$ 600$$^{circ}$$C and that the increase depended on the GB P segregation energy.

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