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.

Language	:	English
Journal	:	Plasma and Fusion Research (Internet)
Volume	:	10
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Pages	:	p.1205086_1 - 1205086_2
Publication Year/Month	:	2015/12
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Paper URL	:	https://doi.org/10.1585/pfr.10.1205086
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Registration No. : AA20150486
JAEA Abstracts No. : 44000461
Paper Submission No. : 17138

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