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Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids

机译：四声子散射速率和固体导热系数降低的量子力学预测

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Recently, first principle-based predictions of lattice thermal conductivity k 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, κ 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-κ 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.
机译：最近，基于微扰理论的基于第一原理的晶格热导率k预测取得了重大成功。但是，由于四声子和高阶过程通常不重要，因此它仅包括三声子散射。而且，直接评估四声子和更高阶过程的散射速率也是一个长期的挑战。但是，在这项工作中，我们开发了一种形式主义，以明确确定整个布里渊区中四声子散射的量子力学散射概率矩阵，并且通过减轻计算难题，我们直接计算了四声子散射率。我们发现，中温和高温下的四声子散射率可与三声子散射率相媲美，并且它们随温度呈平方增加。结果，当包括四声子散射时，在80 K下Lennard-Jones氩的κ减少了60％以上。同样，在非调和的材料中，金刚石，硅和锗的κ-仍然可以在高温下通过使用经典的Tersoff势能通过四声子散射而大大降低。而且，即使在低温下，光子的热导率也受到四阶和更高阶声子散射的控制。

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  • 来源
    《Physical review》 |2016年第4期|045202.1-045202.10|共10页
  • 作者

    Tianli Feng; Xiulin Ruan;

  • 作者单位

    School of Mechanical Engineering and the Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907-2088, USA;

    School of Mechanical Engineering and the Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907-2088, USA;

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