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 language | English (US) |
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Pages (from-to) | 820-823 |
Number of pages | 4 |
Journal | Computational Materials Science |
Volume | 50 |
Issue number | 3 |
DOIs | |
State | Published - Jan 2011 |
Externally published | Yes |
Keywords
- 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