FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity

Abstract

FourPhonon is a computational package that can calculate four-phonon scattering rates in crystals. It is built within ShengBTE framework, 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 with $thirdorder.py$ in ShengBTE, 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 solver ShengBTE, including good parallelism and straightforward workflow. In this paper, we discuss the general theory, program design, and example calculations on Si, BAs and $\mathrm{LiCo}{\mathrm{O}}_2$.

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Cited by in corpus (2)

• OpenBTE: a Solver for ab-initio Phonon Transport in Multidimensional Structures
• The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations