Hydrogen in palladium: Anharmonicity of lattice dynamics from first principles

  • Belov, M. P.
  • Syzdykova, A. B.
  • Vekilov, Yu. Kh.
  • Abrikosov, I. A.
Abstract:
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.
Year:
2015
Type of Publication:
Article
Journal:
Physics of the Solid State
Volume:
57
Number:
2
Pages:
260-265
ISSN:
1090-6460
DOI:
10.1134/S1063783415020067