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Hydrogen in palladium: Anharmonicity of lattice dynamics from first principles
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan. National University of Science and Technology MISIS, Russia.
National University of Science and Technology MISIS, Russia; Al Farabi Kazakh National University, Kazakhstan.
National University of Science and Technology MISIS, Russia.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
2015 (engelsk)Inngår i: Physics of the solid state, ISSN 1063-7834, E-ISSN 1090-6460, Vol. 57, nr 2, s. 260-265Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

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.

sted, utgiver, år, opplag, sider
M A I K Nauka - Interperiodica , 2015. Vol. 57, nr 2, s. 260-265
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URN: urn:nbn:se:liu:diva-116526DOI: 10.1134/S1063783415020067ISI: 000349970800007OAI: oai:DiVA.org:liu-116526DiVA, id: diva2:798857
Merknad

Funding Agencies|Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Program for Enhancing the Competitiveness of the National University of Science and Technology "MISIS" World Leading Research and Educational Centers; Russian Foundation for Basic Research [13-02-00844]; Swedish Foundation for Strategic Research (SSF) (SRL) [10-0026]

Tilgjengelig fra: 2015-03-27 Laget: 2015-03-27 Sist oppdatert: 2017-12-04bibliografisk kontrollert

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