2015/10/31 by Tianli Feng, Xiulin Ruan · 1 citation
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Anharmonicity #Condensed matter physics #High-pressure geophysics and materials #Machine Learning in Materials Science #Materials science #Phonon #Phonon scattering #Physics #Quantum mechanics #Scattering #Scattering rate #Scattering theory #Thermal conductivity #Thermal properties of materials #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.93.045202
arxiv created 2016/01/06 · openalex publication_date 2016/01/06 · arxiv updated 2016/01/20 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Recently, first principle-based predictions of lattice thermal conductivity \ensuremathκ from perturbation theory have achieved significant success. However, it only includes three-phonon scattering due to the assumption that four-phonon and higher-order processes are generally unimportant. Also, directly evaluating the scattering rates of four-phonon and higher-order processes has been a long-standing challenge. In this work, however, we have developed a formalism to explicitly determine quantum mechanical scattering probability matrices for four-phonon scattering in the full Brillouin zone, and by mitigating the computational challenge we have directly calculated four-phonon scattering rates. We find that four-phonon scattering rates are comparable to three-phonon scattering rates at medium and high temperatures, and they increase quadratically with temperature. As a consequence, \ensuremathκ of Lennard-Jones argon is reduced by more than 60% at 80 K when four-phonon scattering is included. Also, in less anharmonic materials---diamond, silicon, and germanium---\ensuremathκ is still reduced considerably at high temperature by four-phonon scattering by using the classical Tersoff potentials. Also, the thermal conductivity of optical phonons is dominated by the fourth- and higher-orders phonon scattering even at low temperature.