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説明:

Three widely used open-source packages for determining phonon properties and lattice thermal conductivities (ALAMODE, phono3py, and ShengBTE) are benchmarked by teams of expert users and the package developers. The phonons for Ge, RbBr, monolayer⁠, and AlN are modeled at zero temperature, and they scatter through three-phonon and phonon-isotope processes, with thermal conductivities obtained from the linearized Peierls–Boltzmann transport equation with input from density functional theory calculations. Over a wide range of temperatures, the thermal conductivities calculated by the teams fall within at most 15% of their mean values for each of the four materials. The phonon frequencies, obtained from the harmonic force constants, do not show large differences between the calculations, indicating that the modal heat capacities and group velocities are not responsible for the thermal conductivity variations. It is the lifetimes associated with three-phonon scattering, obtained from the cubic force constants, that drive the variations. The many decisions required to calculate the cubic force constants (e.g., supercell size, atomic displacement, neighbor cutoff, and application of symmetries) make identification of the precise origin of the thermal conductivity variations challenging. The calculated thermal conductivities do not generally show agreement with experimental measurements, which is attributed to the limitations of the density functional theory calculations. Guidance for the development of best practices is provided, which will help to standardize protocols needed for building thermal conductivity databases. The results provide a baseline for future benchmarking of other packages and more advanced calculations.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

キーワード: phonon, first-principles calculation, lattice thermal conductivity

刊行年月日: 2025-10-07

出版者: AIP Publishing

掲載誌:

• Journal of Applied Physics (ISSN: 00218979) vol. 138 issue. 13 135108

研究助成金:

• National Science Foundation DMR-2025013
• Excellent Young Scientists Fund 2023HWYQ-107
• Japan Society for the Promotion of Science 21K03424
• Japan Society for the Promotion of Science 22J20892
• MEXT JPMXP1122715503
• Japan Society for the Promotion of Science 22H04950
• Japan Society for the Promotion of Science 23KJ0511
• Japan Society for the Promotion of Science JP24K08021
• National Natural Science Foundation of China 12174261
• Fundamental Research Funds for the Central Universities 2232022D-22
• Japan Society for the Promotion of Science 21J21731
• Japan Society for the Promotion of Science 22KJ0648
• Japan Society for the Promotion of Science JP21K04632
• Japan Science and Technology Agency JPMJCR19I2
• Japan Science and Technology Agency JPMJCR21O2
• GuangDong Basic and Applied Basic Research Foundation 2023A1515010365
• National Science Foundation MRI 1228312
• National Science Foundation II NEW 1405767
• National Science Foundation MRI 1725573
• National Science Foundation MRI 2018069
• National Natural Science Foundation of China 52122606
• Shanghai Municipal Natural Science Foundation 22YF1400100

原稿種別: 出版者版 (Version of record)

MDR DOI:

公開URL: https://doi.org/10.1063/5.0289819

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更新時刻: 2025-11-13 12:30:10 +0900

MDRでの公開時刻: 2025-11-13 12:25:50 +0900