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

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.

Author(s): Amitava Moitra, Kiran N. Solanki and M.F. Horstemeyer

Results

Figure 1. Surface Diffusion of H atom opn Ni terminated surface.	Figure 2. Surface Diffusion of H atom on Ti terminated surface.	File:NiTi 3.jpg Figure 3. Diffusion path of H atom.
Figure 4. H adsorption and penetration energy path for Ni terminated NiTi.	Figure 5. H adsorption and penetration energy path for Ti terminated NiTi..