FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity
FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity
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DOI：
10.1016/j.cpc.2021.108179
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发表时间：
2021-10-01
影响因子：
6.3
通讯作者：
Ruan, Xiulin
中科院分区：
文献类型：
--
作者：
Han, Zherui;Yang, Xiaolong;Ruan, Xiulin
四声子是一个计算程序包，可以计算晶体中的四声子散射率。它建立在盛BTE框架内，这是一个公认的基于玻尔兹曼输运方程的晶格导热系数求解器。采用自适应能量展宽方法计算了四声子散射率。与Thirdorder.pyinShengBTE类似，我们还提供了一个单独的Python脚本Fourthorder.py来计算四阶原子力常数。扩展模块保留了公认的晶格热导解算器ShengBTE的所有良好特性，包括良好的并行性和简单的工作流程。本文讨论了Si、BaS和LiCoO2的一般理论、程序设计和实例计算。
Four Phononis a computational package that can calculate four-phonon scattering rates in crystals. It is built withinShengBTEframework, which is a well-recognized lattice thermal conductivity solver based on Boltzmann transport equation. An adaptive energy broadening scheme is implemented for the calculation of four-phonon scattering rates. In analogy withthirdorder.pyinShengBTE, we also provide a separate python script, Fourthorder.py, to calculate fourth-order interatomic force constants. The extension module preserves all the nice features of the well-recognized lattice thermal conductivity solverShengBTE, including good parallelism and straightforward workflow. In this paper, we discuss the general theory, program design, and example calculations on Si, BAs and LiCoO2.