Site-projected Thermal Conductivity: Application to defects, interfaces, and homogeneously disordered materials
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866910706695143424 |
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| author | Gautam, A. Lee, Y. G. Ugwumadu, C. Nepal, K. Nakhmanson, S. Drabold, D. A. |
| author_facet | Gautam, A. Lee, Y. G. Ugwumadu, C. Nepal, K. Nakhmanson, S. Drabold, D. A. |
| contents | With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the Site-projected Thermal Conductivity (SPTC) that quantitatively estimates the local (atomic) contribution to heat transport, leveraging the Green-Kubo thermal transport equations. We demonstrate the effectiveness of this approach on disordered and amorphous graphene, amorphous silicon, and grain boundaries in silicon-germanium alloys. Amorphous graphene reveals a percolation behavior for thermal transport. The results highlight the potential of our method to provide new insights into the thermal behavior of materials, offering a promising avenue for materials design and performance optimization. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_03332 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Site-projected Thermal Conductivity: Application to defects, interfaces, and homogeneously disordered materials Gautam, A. Lee, Y. G. Ugwumadu, C. Nepal, K. Nakhmanson, S. Drabold, D. A. Materials Science With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the Site-projected Thermal Conductivity (SPTC) that quantitatively estimates the local (atomic) contribution to heat transport, leveraging the Green-Kubo thermal transport equations. We demonstrate the effectiveness of this approach on disordered and amorphous graphene, amorphous silicon, and grain boundaries in silicon-germanium alloys. Amorphous graphene reveals a percolation behavior for thermal transport. The results highlight the potential of our method to provide new insights into the thermal behavior of materials, offering a promising avenue for materials design and performance optimization. |
| title | Site-projected Thermal Conductivity: Application to defects, interfaces, and homogeneously disordered materials |
| topic | Materials Science |
| url | https://arxiv.org/abs/2410.03332 |