Extreme anharmonicity and thermal contraction of 1D wires
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866915713608843264 |
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| author | Cignarella, Chiara Bastonero, Lorenzo Monacelli, Lorenzo Marzari, Nicola |
| author_facet | Cignarella, Chiara Bastonero, Lorenzo Monacelli, Lorenzo Marzari, Nicola |
| contents | Ultrathin nanowires could play a central role in next-generation downscaled electronics. Here, we explore some of the most promising candidates identified from previous high-throughput screening: CuC$_2$, TaSe$_3$, and AuSe$_2$, to gain insight into the thermodynamic and anharmonic behaviors of nanowires that could be exfoliated from weakly-bonded three-dimensional materials. We analyze thermal stability, linear thermal expansion, and anharmonic heat capacity using the stochastic self-consistent harmonic approximation. Notably, our work unveils exotic features common among all the 1D wires: a colossal record negative thermal expansion and very large deviations from the Dulong-Petit law due to strong anharmonicity. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_07971 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Extreme anharmonicity and thermal contraction of 1D wires Cignarella, Chiara Bastonero, Lorenzo Monacelli, Lorenzo Marzari, Nicola Materials Science Mesoscale and Nanoscale Physics Ultrathin nanowires could play a central role in next-generation downscaled electronics. Here, we explore some of the most promising candidates identified from previous high-throughput screening: CuC$_2$, TaSe$_3$, and AuSe$_2$, to gain insight into the thermodynamic and anharmonic behaviors of nanowires that could be exfoliated from weakly-bonded three-dimensional materials. We analyze thermal stability, linear thermal expansion, and anharmonic heat capacity using the stochastic self-consistent harmonic approximation. Notably, our work unveils exotic features common among all the 1D wires: a colossal record negative thermal expansion and very large deviations from the Dulong-Petit law due to strong anharmonicity. |
| title | Extreme anharmonicity and thermal contraction of 1D wires |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2508.07971 |