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| Main Authors: | , , |
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| Format: | Preprint |
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2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2605.16123 |
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| _version_ | 1866914569678487552 |
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| author | Park, Doyoon Peng, Yihang Deng, Jie |
| author_facet | Park, Doyoon Peng, Yihang Deng, Jie |
| contents | Thermal conductivity is a fundamental material property that plays a crucial role in understanding the dynamics and evolution of planetary interiors. Despite its importance, the thermal conductivity of seifertite and pyrite-type SiO$_2$ remains unknown. Here, we calculate the lattice thermal conductivities of seifertite and pyrite-type SiO$_2$ using the Green-Kubo method based on molecular dynamics (MD) simulations driven by two machine learning potentials (MLPs) constructed from the SCAN and PBEsol exchange-correlation functionals, with $\textit{ab initio}$-level accuracy. To demonstrate our methodology, we also compute thermal conductivities using the phonon quasiparticle approach for comparison. Overall, the Green-Kubo method predicts up to 119 % higher thermal conductivity with a temperature dependence close to $T^{-1}$, as it fully captures diffusion-like phonons at high temperatures that are missed by the phonon quasiparticle approach. The 19 % reduction in thermal conductivity across the phase transition from seifertite to the pyrite-type phase suggests the potential formation of a thermally insulating layer in the mantle of super-Earths. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_16123 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Thermal conductivity of seifertite and pyrite-type SiO$_2$: A comparative study Park, Doyoon Peng, Yihang Deng, Jie Materials Science Thermal conductivity is a fundamental material property that plays a crucial role in understanding the dynamics and evolution of planetary interiors. Despite its importance, the thermal conductivity of seifertite and pyrite-type SiO$_2$ remains unknown. Here, we calculate the lattice thermal conductivities of seifertite and pyrite-type SiO$_2$ using the Green-Kubo method based on molecular dynamics (MD) simulations driven by two machine learning potentials (MLPs) constructed from the SCAN and PBEsol exchange-correlation functionals, with $\textit{ab initio}$-level accuracy. To demonstrate our methodology, we also compute thermal conductivities using the phonon quasiparticle approach for comparison. Overall, the Green-Kubo method predicts up to 119 % higher thermal conductivity with a temperature dependence close to $T^{-1}$, as it fully captures diffusion-like phonons at high temperatures that are missed by the phonon quasiparticle approach. The 19 % reduction in thermal conductivity across the phase transition from seifertite to the pyrite-type phase suggests the potential formation of a thermally insulating layer in the mantle of super-Earths. |
| title | Thermal conductivity of seifertite and pyrite-type SiO$_2$: A comparative study |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.16123 |