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

Published: 10 October 2021| Version 1 | DOI: 10.17632/jjcwt5436h.1
Contributors:
,
,
,
,

Description

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 LiCoO_2.

Files

Categories

Condensed Matter Physics, Computational Physics, Thermal Conductivity, Scattering, Boltzmann Equation

License