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Report No.

The Effects of various segregated solutes on the embrittlement of bcc Fe grain boundaries by the first-principles calculation

Yamaguchi, Masatake   ; Nishiyama, Yutaka ; Shiga, Motoyuki   ; Kaburaki, Hideo; Matsuzawa, Hiroshi*

First-principles method is applied to assess the embrittlement mechanism of bcc iron (Fe) grain boundaries due to the segregation of various solutes (C, Si, P, S, Mn, Cr, Cu, Mo, etc.) that are contained, for example, in the nuclear reactor pressure vessel steel. The simulation is performed for the bcc Fe $$Sigma$$ 3(111) symmetrical tilt grain boundary to evaluate the effects of solute segregation on the strength of the interface separation, in particular, focusing on the mechanism and degree of embrittlement. We discuss the relative effects of these solutes on the embrittlement mechanism and segregation energy.



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