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Hydrogen Behavior in Primary Precipitate of F82H Steel: Atomistic Calculation Based on the Density Functional Theory

Yoshiyuki WATANABE, Hirotomo IWAKIRI¹⁾, Norihiko MURAYOSHI¹⁾, Daiji KATO²⁾ and Hiroyasu TANIGAWA

Japan Atomic Energy Agency (JAEA), Rokkasho, Aomori 039-3212, Japan

1)

University of the Ryukyus, Okinawa 903-0213, Japan

2)

National Institute for Fusion Science (NIFS), Toki, Gifu 509-5292, Japan

(Received 15 September 2015 / Accepted 2 October 2015 / Published 28 December 2015)

Abstract

Formation energy of an isolated hydrogen atom in Cr₂₃C₆ has been investigated using atomisitic calculation based on the density functional theory. The lowest calculated formation energy is −0.48 eV, where a hydrogen atom is located at a trigonal bipyramidal site surrounded by five Cr lattice atoms, due to electric charge of atoms. Although it is a rough estimate, a comparison with the formation energy in Fe may imply that hydrogen retention in F82H steel can be much higher in Cr₂₃C₆-based precipitate than in Fe-based matrix.

Copyright (c) 2015 The Japan Society of Plasma Science and Nuclear Fusion Research

Keywords

hydrogen, F82H, carbide precipitate, density functional theory

DOI: 10.1585/pfr.10.1205086

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References

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This paper may be cited as follows:

Yoshiyuki WATANABE, Hirotomo IWAKIRI, Norihiko MURAYOSHI, Daiji KATO and Hiroyasu TANIGAWA, Plasma Fusion Res. 10, 1205086 (2015).