Hydrogen in palladium: Anharmonicity of lattice dynamics from first principles

被引：7

作者：

Belov, M. P. ^{[1
,2
]}

Syzdykova, A. B. ^{[1
,3
]}

Vekilov, Yu Kh ^{[1
]}

Abrikosov, I. A. ^{[2
]}

机构：

[1] Natl Univ Sci & Technol MISIS, Moscow 119049, Russia

[2] Linkoping Univ, SE-58183 Linkoping, Sweden

[3] Al Farabi Kazakh Natl Univ, Alma Ata, Kazakhstan

来源：

PHYSICS OF THE SOLID STATE | 2015年 / 57卷 / 02期

基金：

俄罗斯基础研究基金会;

关键词：

VIBRATIONAL-STATES; METALS; TEMPERATURE; PD; ISOTOPES; PHONONS;

D O I：

10.1134/S1063783415020067

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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.

引用

页码：260 / 265

页数：6

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