Pressure dependence of harmonic and anharmonic lattice dynamics in MgO: A first-principles calculation and implications for lattice thermal conductivity

被引：30

作者：

Tang, Xiaoli ^{[1
]}

Dong, Jianjun ^{[1
]}

机构：

[1] Auburn Univ, Dept Phys, Auburn, AL 36849 USA

来源：

PHYSICS OF THE EARTH AND PLANETARY INTERIORS | 2009年 / 174卷 / 1-4期

基金：

美国国家科学基金会;

关键词：

First-principles theory; Phonon spectra; Lattice anharmonicity; Gruneisen parameter; Thermal conductivity; MgO; TOTAL-ENERGY CALCULATIONS; DIFFUSIVITY;

D O I：

10.1016/j.pepi.2008.10.003

中图分类号：

P3 [地球物理学]; P59 [地球化学];

学科分类号：

0708 ; 070902 ;

摘要：

We report a recent first-principles calculation of harmonic and anharmonic lattice dynamics of MgO. The 2nd order harmonic and 3rd order anharmonic interatomic interaction terms are computed explicitly, and their pressure dependences are discussed. The phonon mode Gruneisen parameters derived based on our calculated 3rd order lattice anharmonicity are in good agreement with those estimated using the finite difference method. The implications for lattice thermal conductivity at high pressure are discussed based on a simple kinetic transport theory. Published by Elsevier B.V.

引用

页码：33 / 38

页数：6

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