Electronic bonding characteristics of hydrogen in bcc iron: Part I. Interstitials

Yoshio Itsumi, D. E. Ellis

Research output: Contribution to journalArticlepeer-review

44 Scopus citations

Abstract

Electronic structure calculations were carried out for bcc iron (Fe) clusters with or without hydrogen (H), and also involving a vacancy, using the self-consistent Discrete Variational method (DV-Xa) within the local density functional formalism. Bonding characteristics investigated show the following: (i) Interstitial H notably decreases interatomic Fe-Fe bond strengths, but acts over a small distance (within 0.3 nm). (ii) In the perfect Fe lattice field, interstitial H feels a repulsive force at any site. As a result of lattice relaxation, volume expansion may be expected, (iii) H in combination with a vacancy prefers a position shifted from the octahedral site toward the vacancy. This is fairly consistent with an experimental result.

Original languageEnglish (US)
Pages (from-to)2206-2213
Number of pages8
JournalJournal of Materials Research
Volume11
Issue number9
DOIs
StatePublished - Sep 1996

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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