Absorption and adsorption of hydrogen in B2-FeAl: Ab initio study

• Published in: Physica. B, Condensed matter Vol. 416; pp. 1 - 7
• Main Authors: Gallouze, M., Kellou, A., Hamoutene, D., Grosdidier, T., Drir, M.
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier B.V 01.05.2013; Elsevier
• Subjects: Aluminum; Condensed matter; Condensed matter: structure, mechanical and thermal properties; Defects; Density functional theory; Diffusion; Exact sciences and technology; Hydrogen adsorption; Hydrogen atoms; Iron; Iron–aluminides; Physics; Solid surfaces and solid-solid interfaces; Structural defects; Surface chemistry; Surface interactions; Surface structure and topography; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Density functional theory; Structural defects; Iron–aluminides; Hydrogen adsorption; Surface interactions; Antisite defects; Crystal defects; Vacancies; Iron alloys; Iron-aluminides; Local structure; Surface termination; Adsorption; Aluminium alloys; Density functional method; Crystallographic site; Adsorption structure; Ab initio calculations; Crystal faces; Transition element alloys
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2013.02.006

Using the density functional theory and the pseudo-potential approach, the behavior of atomic hydrogen in bulk and surface of B2-FeAl was studied. In Al-rich environment without structural defects, the hydrogen atom prefers to stabilize in octahedral site. However, the most favorable double defect cases were hydrogen with Al-vacancy followed by hydrogen with Al-antisite. For the surface case, the obtained results have shown that H was always attracted by (001) and (110) surfaces. The diffusion of H to the bulk was predicted to be favorable for (110) and unfavorable for (001) Fe-terminated. The behavior of H in B2-FeAl H was highly dependent on the local environment and the surface orientation.