# Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages https://mdr.nims.go.jp/datasets/05dfa1ae-527d-4f29-b56f-c78528a40952 ## File - [McGaughey et al. 2025 - Phonon Olympics - Phonon property and lattice thermal conductivity benchmarking from open-source packages.pdf](https://mdr.nims.go.jp/filesets/3113ca3b-841a-4fe0-bc12-d2b28c9eea1c/download) ([Detail](https://mdr.nims.go.jp/filesets/3113ca3b-841a-4fe0-bc12-d2b28c9eea1c.md)) ## Id 05dfa1ae-527d-4f29-b56f-c78528a40952 ## Local identifier ## Visibility open_to_public ## State published ## Created at 2025-11-11T17:53:35.701707Z ## Updated at 2025-11-13T03:30:10.337573Z ## Published at 2025-11-13T03:25:50.451882Z ## Doi ## First published url https://doi.org/10.1063/5.0289819 ## Date published 2025-10-07 ## Recorded date published 2025-10-7 ## Resource type journal_article ## Manuscript type vor ## Collection ## Title - title: 'Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages' title_type: original lang: en ## Description - description: 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. description_type: abstract lang: und ## Creator - name: Alan J. H. McGaughey role: author orcid: https://orcid.org/0000-0002-0118-6893 - name: Lucas Lindsay role: author orcid: https://orcid.org/0000-0001-9645-7993 - name: Hua Bao role: author orcid: https://orcid.org/0000-0002-3524-2056 - name: Tomu Hamakawa role: author orcid: https://orcid.org/0009-0009-5960-2464 - name: Rinkle Juneja role: author orcid: https://orcid.org/0000-0001-6372-1524 - name: Shouhang Li role: author orcid: https://orcid.org/0000-0001-6287-8394 - name: Wu Li role: author orcid: https://orcid.org/0000-0003-3854-4268 - name: Ryota Masuki role: author - name: Fanchen Meng role: author orcid: https://orcid.org/0000-0001-9869-9005 - name: Han Meng role: author - name: Tribhuwan Pandey role: author orcid: https://orcid.org/0000-0002-0373-7716 - name: Cheng Shao role: author orcid: https://orcid.org/0000-0002-4382-2608 - name: Junichiro Shiomi role: author orcid: https://orcid.org/0000-0002-3552-4555 - name: Terumasa Tadano role: author orcid: https://orcid.org/0000-0002-8132-2161 - name: Atsushi Togo role: author orcid: https://orcid.org/0000-0001-8393-9766 - name: Ao Wang role: author orcid: https://orcid.org/0000-0002-3876-5987 - name: Xinyu Zhang role: author orcid: https://orcid.org/0000-0001-7666-9892 ## Contact agent ## Publisher organization: AIP Publishing ## Managing organization ## Keyword - subject: phonon schema: not_defined - subject: first-principles calculation schema: not_defined - subject: lattice thermal conductivity schema: not_defined ## Rights - identifier: https://creativecommons.org/licenses/by/4.0/ ## Other identifier(s) ## Data origin ## Embargo ## Journal - title: Journal of Applied Physics issn: '00218979' volume: '138' issue: '13' article_number: '135108' ## Conference ## Related item ## Funding - identifier: DMR-2025013 funder_name: National Science Foundation - identifier: 2023HWYQ-107 funder_name: Excellent Young Scientists Fund - identifier: 21K03424 funder_name: Japan Society for the Promotion of Science - identifier: 22J20892 funder_name: Japan Society for the Promotion of Science - identifier: JPMXP1122715503 funder_name: MEXT - identifier: 22H04950 funder_name: Japan Society for the Promotion of Science - identifier: 23KJ0511 funder_name: Japan Society for the Promotion of Science - identifier: JP24K08021 funder_name: Japan Society for the Promotion of Science - identifier: '12174261' funder_name: National Natural Science Foundation of China - identifier: 2232022D-22 funder_name: Fundamental Research Funds for the Central Universities - identifier: 21J21731 funder_name: Japan Society for the Promotion of Science - identifier: 22KJ0648 funder_name: Japan Society for the Promotion of Science - identifier: JP21K04632 funder_name: Japan Society for the Promotion of Science - identifier: JPMJCR19I2 funder_name: Japan Science and Technology Agency - identifier: JPMJCR21O2 funder_name: Japan Science and Technology Agency - identifier: 2023A1515010365 funder_name: GuangDong Basic and Applied Basic Research Foundation - identifier: MRI 1228312 funder_name: National Science Foundation - identifier: II NEW 1405767 funder_name: National Science Foundation - identifier: MRI 1725573 funder_name: National Science Foundation - identifier: MRI 2018069 funder_name: National Science Foundation - identifier: '52122606' funder_name: National Natural Science Foundation of China - identifier: 22YF1400100 funder_name: Shanghai Municipal Natural Science Foundation ## Instrument ## Instrument operator ## Instrument managing organization ## Measurement method ## Specimen ## Chemical composition ## Structure for specimen ## Structural feature for specimen ## Specific property for specimen ## Process for specimen treatment ## Computational method ## Energy level/transition state ## Software ## Custom property ## Fileset - id: 3113ca3b-841a-4fe0-bc12-d2b28c9eea1c filename: McGaughey et al. 2025 - Phonon Olympics - Phonon property and lattice thermal conductivity benchmarking from open-source packages.pdf content_type: application/pdf size: 5888209 md5: 98e9780b3bcd8dfb5675ab2727eb4284 ## Thumbnail fileset_id: 3113ca3b-841a-4fe0-bc12-d2b28c9eea1c filename: McGaughey et al. 2025 - Phonon Olympics - Phonon property and lattice thermal conductivity benchmarking from open-source packages.pdf