View source for 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.<ref name="fullarticle"/>

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

== Results ==

{|
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|[[image:NiTi_1.jpg|thumb|350px|Figure 1. Surface Diffusion of H atom opn Ni terminated surface.]]
|[[image:NiTi_2.jpg|thumb|350px|Figure 2. Surface Diffusion of H atom on Ti terminated surface.]]
|[[image:NiTi_3.jpg|thumb|350px|Figure 3. Diffusion path of H atom.]]
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|[[image:NiTi_4.jpg|thumb|350px|Figure 4. H adsorption and penetration energy path for Ni terminated NiTi.]]
|[[image:NiTi_4.jpg|thumb|350px|Figure 5. H adsorption and penetration energy path for Ti terminated NiTi..]]
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== References ==
<references>
 <ref name="fullarticle">[http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TWM-51FWRHR-1&_user=1512607&_coverDate=01%2F31%2F2011&_rdoc=1&_fmt=high&_orig=gateway&_origin=gateway&_sort=d&_docanchor=&view=c&_searchStrId=1702571745&_rerunOrigin=google&_acct=C000053407&_version=1&_urlVersion=0&_userid=1512607&md5=30445cf0a0637f9a8841898aef83643e&searchtype=a  Amitava Moitra, Kiran N. Solanki and M.F. Horstemeyer, The location of atomic hydrogen in NiTi alloy: A first principles study, Computational Materials Science, Volume 50, Issue 3, January 2011, Pages 820-823]</ref>

</references>


[[Category:Research Paper]]
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[[Category:VASP]]