Irida-Graphene Phonon Thermal Transport via Non-equilibrium Molecular Dynamics Simulations
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arXiv
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| Auteurs principaux: | , , , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866911937468563456 |
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| author | Felix, Isaac M. Tromer, Raphael M. Machado, Leonardo D. Galvão, Douglas S. Ribeiro Jr, Luiz A. Pereira Jr, Marcelo L. |
| author_facet | Felix, Isaac M. Tromer, Raphael M. Machado, Leonardo D. Galvão, Douglas S. Ribeiro Jr, Luiz A. Pereira Jr, Marcelo L. |
| contents | Recently, a new 2D carbon allotrope called Irida-Graphene (Irida-G) was proposed. Irida-G consists of a flat sheet topologically arranged into 3-6-8 carbon rings exhibiting metallic and non-magnetic properties. In this study, we investigated the thermal transport properties of Irida-G using classical reactive molecular dynamics simulations. The findings indicate that Irida-G has an intrinsic thermal conductivity of approximately 215 W/mK at room temperature, significantly lower than that of pristine graphene. This decrease is due to characteristic phonon scattering within Irida-G's porous structure. Additionally, the phonon group velocities and vibrational density of states for Irida-G were analyzed, revealing reduced average phonon group velocities compared to graphene. The thermal conductivity of Irida-G is isotropic and shows significant size effects, transitioning from ballistic to diffusive heat transport regimes as the system length increases. These results suggest that while Irida-G has lower thermal conductivity than graphene, it still holds potential for specific thermal management applications, sharing characteristics with other two-dimensional materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_15855 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Irida-Graphene Phonon Thermal Transport via Non-equilibrium Molecular Dynamics Simulations Felix, Isaac M. Tromer, Raphael M. Machado, Leonardo D. Galvão, Douglas S. Ribeiro Jr, Luiz A. Pereira Jr, Marcelo L. Materials Science 00-xx J.2; I.6 Recently, a new 2D carbon allotrope called Irida-Graphene (Irida-G) was proposed. Irida-G consists of a flat sheet topologically arranged into 3-6-8 carbon rings exhibiting metallic and non-magnetic properties. In this study, we investigated the thermal transport properties of Irida-G using classical reactive molecular dynamics simulations. The findings indicate that Irida-G has an intrinsic thermal conductivity of approximately 215 W/mK at room temperature, significantly lower than that of pristine graphene. This decrease is due to characteristic phonon scattering within Irida-G's porous structure. Additionally, the phonon group velocities and vibrational density of states for Irida-G were analyzed, revealing reduced average phonon group velocities compared to graphene. The thermal conductivity of Irida-G is isotropic and shows significant size effects, transitioning from ballistic to diffusive heat transport regimes as the system length increases. These results suggest that while Irida-G has lower thermal conductivity than graphene, it still holds potential for specific thermal management applications, sharing characteristics with other two-dimensional materials. |
| title | Irida-Graphene Phonon Thermal Transport via Non-equilibrium Molecular Dynamics Simulations |
| topic | Materials Science 00-xx J.2; I.6 |
| url | https://arxiv.org/abs/2406.15855 |