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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2508.15525 |
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| _version_ | 1866908683268521984 |
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| author | Kundu, Ashis Knoop, Florian Abrikosov, Igor A. |
| author_facet | Kundu, Ashis Knoop, Florian Abrikosov, Igor A. |
| contents | Accurate prediction of lattice thermal conductivity ($κ_l$) in strongly anharmonic materials requires renormalized interatomic force constants (IFCs) and appropriate incorporation of diagonal and off-diagonal contributions and higher-order scattering. We investigate CuCl, a highly anharmonic system with a simple zincblende structure and ultralow $κ_l$. Our calculations, including IFC renormalization and four-phonon scattering, show excellent agreement with the experiment, underscoring the critical role of both effects in the accurate estimation of $κ_l$. Furthermore, the unusual pressure dependence of $κ_l$ is explored using a rigorously validated machine-learned force field, with the predicted values showing good agreement with the experimentally observed trend of monotonic decrease. This behavior is primarily driven by a significant increase in four-phonon scattering and a reduction in the group velocity of transverse acoustic modes. Overall, this study establishes a robust framework for modeling thermal transport in strongly anharmonic materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_15525 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Revisiting thermal transport in CuCl: First-principles calculations and machine learning force fields Kundu, Ashis Knoop, Florian Abrikosov, Igor A. Materials Science Accurate prediction of lattice thermal conductivity ($κ_l$) in strongly anharmonic materials requires renormalized interatomic force constants (IFCs) and appropriate incorporation of diagonal and off-diagonal contributions and higher-order scattering. We investigate CuCl, a highly anharmonic system with a simple zincblende structure and ultralow $κ_l$. Our calculations, including IFC renormalization and four-phonon scattering, show excellent agreement with the experiment, underscoring the critical role of both effects in the accurate estimation of $κ_l$. Furthermore, the unusual pressure dependence of $κ_l$ is explored using a rigorously validated machine-learned force field, with the predicted values showing good agreement with the experimentally observed trend of monotonic decrease. This behavior is primarily driven by a significant increase in four-phonon scattering and a reduction in the group velocity of transverse acoustic modes. Overall, this study establishes a robust framework for modeling thermal transport in strongly anharmonic materials. |
| title | Revisiting thermal transport in CuCl: First-principles calculations and machine learning force fields |
| topic | Materials Science |
| url | https://arxiv.org/abs/2508.15525 |