非谐性
声子
凝聚态物理
物理
热导率
从头算
玻尔兹曼方程
散射
格子(音乐)
声子散射
量子力学
声学
作者
Shengying Yue,Xiaoliang Zhang,Guangzhao Qin,Simon R. Phillpot,Ming Hu
出处
期刊:Physical review
[American Physical Society]
日期:2017-05-09
卷期号:95 (19)
被引量:48
标识
DOI:10.1103/physrevb.95.195203
摘要
Under the framework of Taylor series expansion for potential energy, we propose a simple and robust metric, dubbed ``regular residual analysis,'' to measure the fourth-order phonon anharmonicity in crystals. The method is verified by studying the intrinsic strong higher-order anharmonic effects in ${\mathrm{UO}}_{2}$ and ${\mathrm{CeO}}_{2}$. Comparison of the thermal conductivity results, which calculated by the anharmonic lattice dynamics method coupled with the Boltzmann transport equation and the spectral energy density method coupled with ab initio molecular dynamics simulation further validates our analysis. Analysis of the bulk Si and Ge systems confirms that the fourth-order phonon anharmonicity is enhanced and cannot be neglected at high enough temperatures, which agrees with a previous study where the four-phonon scattering was explicitly determined. This metric will facilitate evaluating and interpreting the lattice thermal conductivity of crystals with strong fourth-order phonon anharmonicity.
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