期刊
PHYSICAL REVIEW B
卷 93, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.045202
关键词
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资金
- National Science Foundation [1150948]
- Defense Advanced Research Projects Agency [HR0011-15-2-0037]
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [1150948] Funding Source: National Science Foundation
Recently, first principle-based predictions of lattice thermal conductivity kappa 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, kappa 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-kappa 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.
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