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

FourPhonon is a Boltzmann transport equation and phonon scattering solver, which incorporates four-phonon scattering formalism developed by Ruan group (Dr. Tianli Feng and Dr. Xiulin Ruan). This program, based on ShengBTE platform, can compute four-phonon scattering rates in crystals, give exact solution of linearized phonon BTE and the resulted thermal conductivity. More details can be found in our paper and manual. This software is distributed under GPL-3.0 license.

How to download and compile FourPhonon

FourPhonon is built within ShengBTE and has its standalone development. The codes are hosted at GitHub, and you can download the latest distribution from this repository: https://github.com/FourPhonon or

git clone https://github.com/FourPhonon/FourPhonon.git

The compilation of FourPhonon is the same as the previous ShengBTE: after setting proper paths in arch.make, one can then run make in the Src subdirectory. An executable ShengBTE will appear in the root directory of this distribution.

Authors and references for FourPhonon:

• Zherui Han zrhan@purdue.edu; Xiaolong Yang xiaolongyang1990@gmail.com; Wu Li wu.li.phys2011@gmail.com; Tianli Feng Tianli.Feng2011@gmail.com; Xiulin Ruan ruan@purdue.edu; Ziqi Guo gziqi@purdue.edu; Guang Lin guanglin@purdue.edu; Wenjiang Zhou wjzhou@stu.pku.edu.cn; Abdulaziz Alkandari aalkanda@purdue.edu

References:

1. T. Feng and X. Ruan, Phys. Rev. B 93, 045202 (2016).
2. T. Feng, L. Lindsay, and X. Ruan, Phys. Rev. B 96, 161201 (2017).
3. Z. Han et al., Comput. Phys. Commun. 270, 108179 (2022).
4. Z. Guo et al., npj Comput. Mater. 10, 31 (2024).

The original authors of ShengBTE and references:

• Wu Li wu.li.phys2011@gmail.com; Jesús Carrete Montaña jcarrete@gmail.com; Nebil A. Katcho nebil.katcho@gmail.com; Natalio Mingo natalio.mingo@cea.fr

References: W. Li et al., Comput Phys Commun 185, 1747 (2014). Please refer to the ShengBTE website.

Other acknowledgement

The iterative solver implemented is based/inspired by [M. Omini and A. Sparavigna, Phys B Condens Matter 212, 101 (1995)] and [G. Fugallo et al., Phys. Rev. B 88, 045430 (2012)]. The TDEP interface is based on its source code, referring to its original paper [O. Hellman et al., Phys. Rev. B 87, 104111 (2013)].

We thank the following scholars for their comments and help during the development of this tool:

• Prof. Jesús Carrete; Prof. Te-Huan Liu

Contributions from third-party are welcomed! (Submit new branch request/pull request)

We acknowledge the NSF CSSI Elements program for its support (award # 2311848).