Stable structure of hydrogen atoms trapped in tungsten divacancy

Kazuhito Ohsawa, Takeshi Toyama, Yuji Hatano, Masatake Yamaguchi, Hideo Watanabe

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


Stable structures of hydrogen atoms trapped in a divacancy in tungsten and their binding energies are presented on the basis of first-principle calculations. The hydrogen atoms are favorable sitting in the vicinity of octahedral interstitial sites (O-sites) next to the divacancy. Besides, hydrogen atoms preferentially occupy O-sites located in the center of the divacancy. As hydrogen atoms increases, O-sites located in the periphery of the divacancy are also occupied by the hydrogen atoms. The divacancy in tungsten is energetically unstable, compared with two isolated monovacancies. However, the divacancy is extremely stabilized by the hydrogen atom trapping. The binding energy of the divacancy depends on the sort of the hydrogen isotope.

Original languageEnglish
Article number151825
JournalJournal of Nuclear Materials
Publication statusPublished - Dec 15 2019

All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Materials Science(all)
  • Nuclear Energy and Engineering


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