The location of atomic hydrogen in NiTi alloy: A first principles study

Amitava Moitra, Kiran N. Solanki, M. F. Horstemeyer

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


A first principles density functional theory study to investigate the H defect in NiTi alloy is presented. We have determined the interstitial H atom position in bulk B2 phase NiTi alloy. H positions on both the Ti and Ni terminated NiTi surfaces are calculated. Surface adsorptions of H atom on Ni/Ti terminated surfaces are calculated for a low surface coverage of 1.96 × 1014 cm-2. We have also calculated the penetration barrier energy for an H atom from the surface site to the bulk lattice site.

Original languageEnglish (US)
Pages (from-to)820-823
Number of pages4
JournalComputational Materials Science
Issue number3
StatePublished - Jan 2011
Externally publishedYes


  • Density functional theory
  • Hydrogen defect
  • Shape memory alloys

ASJC Scopus subject areas

  • General Computer Science
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • General Physics and Astronomy
  • Computational Mathematics


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