HYDROGEN ADSORPTION ON β-TiAl(001) ANDNi/TiAl(001) SURFACES

A. A. Karim Mubarak () and Mahmoud Alelaimi
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A. A. Karim Mubarak: Physics Department, Rabigh College of Science and Art, King Abdulaziz University, P. O. Box 344, Rabigh 21911, Saudi Arabia
Mahmoud Alelaimi: Preparatory Deanship, Hail University, Saudi Arabia

Surface Review and Letters (SRL), 2014, vol. 21, issue 03, 1-11

Abstract: In this paper, we present first principles calculations of the energetic, electronic and magnetic properties of the variant termination ofTiAl(001) andNi/TiAl(001) surfaces with and without hydrogen atoms. The calculations have been performed within the density functional theory using full-potential linearized augmented plane wave method. The generalized gradient approximation (GGA) is utilized as the exchange-correlation energy. The octahedral site is the stable absorption site ofHatom in the β-TiAlsystem. This absorption reduces the cohesive energy of β-TiAlsystem due to increase in the lattice constant. The surface energy for bothTiAl(001) terminations is calculated. The stable adsorption site ofHatoms on the variant termination ofTiAl(001) surface is performed. The adsorption energy of hydrogen onTiis more energetic than that onAl. The adsorption ofHatom on both terminations ofH/Ni/TiAl(001) is more preferable at the bridge site. The adsorption energies are enhanced onNiatom due to the contraction between d-Nibands andTiAlsubstrate band.

Keywords: TiAl; hydrogen; surface energy; LDOS; charge density (search for similar items in EconPapers)
Date: 2014
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DOI: 10.1142/S0218625X14500346

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