Anharmonicity-induced phonon broadening in aluminum at high temperatures

Article

关键词: FUNCTIONAL PERTURBATION-THEORY;    LATTICE THERMAL-CONDUCTIVITY;    TOTAL-ENERGY CALCULATIONS;    AUGMENTED-WAVE METHOD;    RAMAN MODE;    BASIS-SET;    SEMICONDUCTORS;    METALS;    DEPENDENCE;    SCATTERING;   

DOI  :  10.1103/PhysRevB.82.184301

来源: SCIE

【 摘 要 】

Thermal phonon broadening in aluminum was studied by theoretical and experimental methods. Using second-order perturbation theory, phonon linewidths from the third-order anharmonicity were calculated from first-principles density-functional theory (DFT) with the supercell finite-displacement method. The importance of all three-phonon processes were assessed and individual phonon broadenings are presented. The good agreement between calculations and prior measurements of phonon linewidths at 300 K and new measurements of the phonon density of states to 750 K indicates that the third-order phonon-phonon interactions calculated from DFT can account for the lifetime broadenings of phonons in aluminum to at least 80% of its melting temperature.

【 授权许可】

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