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

Plasma and Fusion Research (Internet), 10, p.1205086_1 - 1205086_2, 2015/12

https://doi.org/10.1585/pfr.10.1205086

In this paper, formation energy of isolated hydrogen atom in CrC 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 CrC-based precipitate rather than Fe-based matrix, leading to an increase of the tritium retention in the precipitate.