| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1562358 | Computational Materials Science | 2011 | 4 Pages |
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.
Research highlights► Interstitial hydrogen position in NiTi shape memory alloy. ► Surface adsorption of hydrogen atom on NiTi shape memory alloy. ► Surface diffusion of hydrogen atom on Ni and Ti terminated surface of NiTi alloy. ► Diffusion of H atom from surface to the NiTi bulk lattice site.
