Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 270, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2021.108179
Keywords
Thermal conductivity prediction; Four-phonon scattering; Boltzmann transport equation; First principles; Density functional theory
Funding
- National Science Foundation [2015946]
- Natural Science Foundation of China [12004254]
- GuangDong Basic and Applied Basic Research Foundation [2021A1515010042]
- Stable Support Plan of the Higher Education Institutions of Shenzhen [20200809161605001]
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [2015946] Funding Source: National Science Foundation
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Four Phonon is a computational package for calculating four-phonon scattering rates in crystals, built within the ShengBTE framework. It features an adaptive energy broadening scheme and a separate Python script for calculating fourth-order interatomic force constants. The program design is straightforward, and example calculations are demonstrated in Si, BAs, and LiCoO2.
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.
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