Hydrogen in palladium: Anharmonicity of lattice dynamics from first principles
| Autor: | Yu. Kh. Vekilov, Igor A. Abrikosov, M. P. Belov, A. B. Syzdykova |
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| Rok vydání: | 2015 |
| Předmět: |
Materials science
Hydrogen Phonon Anharmonicity Ab initio chemistry.chemical_element Palladium hydride Condensed Matter Physics Electronic Optical and Magnetic Materials Brillouin zone Condensed Matter::Materials Science chemistry.chemical_compound chemistry Physics::Atomic and Molecular Clusters Density functional theory Physics::Atomic Physics Physics::Chemical Physics Atomic physics Palladium |
| Zdroj: | Physics of the Solid State. 57:260-265 |
| ISSN: | 1090-6460 1063-7834 |
| Popis: | The interaction potentials of the palladium and hydrogen sublattices at different hydrogen concentrations have been obtained in terms of the density functional theory and ab initio pseudopotentials. It has been shown that the anharmonicity of this interaction depends on the hydrogen concentration. The phonon spectrum of palladium hydride PdH has been calculated in the harmonic approximation and taking into account the anharmonic effects. The temperature-dependent effective potential technique accounting for the anharmonic effects of lattice vibrations has been described. |
| Databáze: | OpenAIRE |
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