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arXiv · 2605.16123

Thermal conductivity of seifertite and pyrite-type SiO$_2$: A comparative study

Doyoon Park·Yihang Peng·Jie Deng
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Abstract

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.

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Doyoon Park, Yihang Peng, Jie Deng. 2026-05-15. Thermal conductivity of seifertite and pyrite-type SiO$_2$: A comparative study. https://arxiv.org/abs/2605.16123

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