Cooperative Suppression Strategy for Dual Thermal Transport Channels in Crystalline Materials
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| Format: | Preprint |
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2025
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| _version_ | 1866918129803722752 |
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| author | Wu, Yu Chen, Ying Zeng, Shuming Zhang, Hao Zhou, Liujiang Liu, Chenhan Wei, Su-Huai |
| author_facet | Wu, Yu Chen, Ying Zeng, Shuming Zhang, Hao Zhou, Liujiang Liu, Chenhan Wei, Su-Huai |
| contents | We propose a novel design principle for achieving ultralow thermal conductivity in crystalline materials via a "heavy-light and soft-stiff" structural motif. By combining heavy and light atomic species with soft and stiff bonding networks, both particle-like ($κ_p$) and wave-like ($κ_c$) phonon transport channels are concurrently suppressed. First-principles calculations show that this architecture induces a hierarchical phonon spectrum: soft-bonded heavy atoms generate dense low-frequency modes that enhance scattering and reduce $κ_p$, while stiff-bonded light atoms produce sparse high-frequency optical branches that disrupt coherence and lower $κ_c$. High-throughput screening identifies Tl$_4$SiS$_4$ ($κ_p$ = 0.10, $κ_c$ = 0.06 W/mK) and Tl$_4$GeS$_4$ ($κ_p$ = 0.09, $κ_c$ = 0.06 W/mK) as representative candidates with strongly suppressed transport in both channels. A minimal 1D triatomic chain model further demonstrates the generality of this mechanism, offering a new paradigm for phonon engineering beyond the conventional $κ_p$-$κ_c$ trade-off. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2508_17318 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Cooperative Suppression Strategy for Dual Thermal Transport Channels in Crystalline Materials Wu, Yu Chen, Ying Zeng, Shuming Zhang, Hao Zhou, Liujiang Liu, Chenhan Wei, Su-Huai Materials Science Computational Physics We propose a novel design principle for achieving ultralow thermal conductivity in crystalline materials via a "heavy-light and soft-stiff" structural motif. By combining heavy and light atomic species with soft and stiff bonding networks, both particle-like ($κ_p$) and wave-like ($κ_c$) phonon transport channels are concurrently suppressed. First-principles calculations show that this architecture induces a hierarchical phonon spectrum: soft-bonded heavy atoms generate dense low-frequency modes that enhance scattering and reduce $κ_p$, while stiff-bonded light atoms produce sparse high-frequency optical branches that disrupt coherence and lower $κ_c$. High-throughput screening identifies Tl$_4$SiS$_4$ ($κ_p$ = 0.10, $κ_c$ = 0.06 W/mK) and Tl$_4$GeS$_4$ ($κ_p$ = 0.09, $κ_c$ = 0.06 W/mK) as representative candidates with strongly suppressed transport in both channels. A minimal 1D triatomic chain model further demonstrates the generality of this mechanism, offering a new paradigm for phonon engineering beyond the conventional $κ_p$-$κ_c$ trade-off. |
| title | Cooperative Suppression Strategy for Dual Thermal Transport Channels in Crystalline Materials |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2508.17318 |