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Report No.

Hydrogen behavior in primary precipitate of F82H steel; Atomistic calculation based on the density functional theory

Watanabe, Yoshiyuki; Iwakiri, Hirotomo*; Murayoshi, Norihiko*; Kato, Daiji*; Tanigawa, Hiroyasu

In this paper, formation energy of isolated hydrogen atom in Cr$$_{23}$$C$$_{6}$$ has been theoretically investigated with atomistic calculation based on the density functional theory. The lowest calculated formation energy of a hydrogen atom is -0.48 eV with a trigonal bipyramidal configuration surrounded by five regular Cr lattice atoms. A comparison of the formation energy of hydrogen atom in bcc-iron may indicate that hydrogen atoms in F82H steel are more energetically favorable in Cr$$_{23}$$C$$_{6}$$-based precipitate rather than Fe-based matrix, leading to an increase of the tritium retention in the precipitate.



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