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• W2051288964 startingPage "1450034" @default.
• W2051288964 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 β- TiAl system. This absorption reduces the cohesive energy of β- 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." @default.
• W2051288964 created "2016-06-24" @default.
• W2051288964 creator A5034701863 @default.
• W2051288964 creator A5066114904 @default.
• W2051288964 date "2014-06-01" @default.
• W2051288964 modified "2023-10-01" @default.
• W2051288964 title "HYDROGEN ADSORPTION ON β-TiAl (001) AND Ni/TiAl (001) SURFACES" @default.
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• W2051288964 doi "https://doi.org/10.1142/s0218625x14500346" @default.
• W2051288964 hasPublicationYear "2014" @default.
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