Document Details Document Type : Article In Journal  Document Title : HYDROGEN ADSORPTION ON beta-TiAl (001) AND Ni/TiAl (001) SURFACES HYDROGEN ADSORPTION ON beta-TiAl (001) AND Ni/TiAl (001) SURFACES   Subject : physics  Document Language : English  Abstract : In this paper, we present first principles calculations of the energetic, electronic and magnetic properties of the variant termination of TiAl (001) and Ni/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 of H atom in the beta-TiAl system. This absorption reduces the cohesive energy of beta-TiAl system due to increase in the lattice constant. The surface energy for both TiAl (001) terminations is calculated. The stable adsorption site of H atoms on the variant termination of TiAl (001) surface is performed. The adsorption energy of hydrogen on Ti is more energetic than that on Al. The adsorption of H atom on both terminations of H/Ni/TiAl (001) is more preferable at the bridge site. The adsorption energies are enhanced on Ni atom due to the contraction between d-Ni bands and TiAl substrate band.  ISSN : 0218-625X  Journal Name : SURFACE REVIEW AND LETTERS  Volume : 21  Issue Number : 36  Publishing Year : 1435 AH 2014 AD  Article Type : Article  Added Date : Tuesday, August 1, 2017  Researchers Researcher Name (Arabic) Researcher Name (English) Researcher Type Dr Grade Email A. A. Karim Mubarak Mubarak, A. A. Karim Investigator Doctorate ahmadd_phy@hotmail.com Mahmoud Alelaimi Alelaimi, Mahmoud Researcher Doctorate   Files File Name Type Description  42392.pdf pdf   Back To Researches Page