FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity
| Autor: | Xiaolong Yang, Xiulin Ruan, Zherui Han, Tianli Feng, Wu Li |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Condensed Matter - Materials Science
Phonon scattering Scattering Fortran Computer science General Physics and Astronomy Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences Solver Python (programming language) Supercomputer Boltzmann equation Computational science Thermal conductivity Hardware and Architecture computer computer.programming_language |
| Popis: | 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 LiCo O 2 . Program summary Program Title: FourPhonon CPC Library link to program files: https://doi.org/10.17632/jjcwt5436h.1 Developer's repository link: https://github.com/FourPhonon Licensing provisions: GNU General Public License version 3 Programming language: Fortran 90, MPI Nature of problem: Calculation of lattice thermal conductivity and related quantities, determination of both three-phonon and four-phonon scattering rates Solution method: Four-phonon scattering rates at RTA level, adaptive broadening scheme Additional comments including restrictions and unusual features: For a productive run, one needs to use High Performance Computing facilities and it takes several hours to several days to finish calculations |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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