Trapping of multiple hydrogen atoms in a tungsten monovacancy from first principles

Kazuhito Ohsawa, Junya Goto, Masahiro Yamakami, Masatake Yamaguchi, Masatoshi Yagi

Research output: Contribution to journalArticlepeer-review

92 Citations (Scopus)

Abstract

The configuration of multiple hydrogen atoms trapped in a tungsten monovacancy is investigated using first-principles calculations. Unlike previous computational studies, which have reported that hydrogen in bcc metal monovacancies occupies octahedral interstitial sites, it is found that the stable sites shift toward tetrahedral interstitial sites as the number of hydrogen atoms increases. As a result, a maximum of twelve hydrogen atoms can become trapped in a tungsten monovacancy.

Original languageEnglish
Article number184117
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume82
Issue number18
DOIs
Publication statusPublished - Nov 23 2010

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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