Hydrogen in palladium: Anharmonicity of lattice dynamics from first principles

被引：0
作者：
M. P. Belov
A. B. Syzdykova
Yu. Kh. Vekilov
I. A. Abrikosov
机构：
[1] National University of Science and Technology “MISIS,
[2] ”,undefined
[3] Linköping University,undefined
[4] Al-Farabi Kazakh National University,undefined
来源：
Physics of the Solid State | 2015年 / 57卷
关键词：
Brillouin Zone; Phonon Spectrum; Phonon Dispersion Curve; Anharmonic Effect; Optical Vibration;
D O I：
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中图分类号：
学科分类号：
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.
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页码：260 / 265
页数：5
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