The location of atomic hydrogen in NiTi alloy

A first principles study

Amitava Moitra, Kiran Solanki, M. F. Horstemeyer

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

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
Volume50
Issue number3
DOIs
StatePublished - Jan 2011
Externally publishedYes

Fingerprint

First-principles
Hydrogen
hydrogen
Atoms
atoms
Energy barriers
Density Functional
Adsorption
Penetration
Density functional theory
interstitials
Coverage
penetration
Defects
density functional theory
adsorption
defects
Energy
titanium nickelide
energy

Keywords

  • Density functional theory
  • Hydrogen defect
  • Shape memory alloys

ASJC Scopus subject areas

  • Materials Science(all)
  • Chemistry(all)
  • Computer Science(all)
  • Physics and Astronomy(all)
  • Computational Mathematics
  • Mechanics of Materials

Cite this

The location of atomic hydrogen in NiTi alloy : A first principles study. / Moitra, Amitava; Solanki, Kiran; Horstemeyer, M. F.

In: Computational Materials Science, Vol. 50, No. 3, 01.2011, p. 820-823.

Research output: Contribution to journalArticle

Moitra, Amitava ; Solanki, Kiran ; Horstemeyer, M. F. / The location of atomic hydrogen in NiTi alloy : A first principles study. In: Computational Materials Science. 2011 ; Vol. 50, No. 3. pp. 820-823.
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