| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Anomalous Thermal Transport across the Superionic Transition in Ice |
| Rong Qiu1,2, Qiyu Zeng1,2, Han Wang3, Dongdong Kang1,2, Xiaoxiang Yu1,2*, and Jiayu Dai1,2* |
1Department of Physics, National University of Defense Technology, Changsha 410073, China
2Hunan Key Laboratory of Extreme Matter and Applications, National University of Defense Technology, Changsha 410073, China
3Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
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| Cite this article: |
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Rong Qiu, Qiyu Zeng, Han Wang et al 2023 Chin. Phys. Lett. 40 116301 |
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Abstract Superionic ices with highly mobile protons within stable oxygen sub-lattices occupy an important proportion of the phase diagram of ice and widely exist in the interior of icy giants and throughout the Universe. Understanding the thermal transport in superionic ice is vital for the thermal evolution of icy planets. However, it is highly challenging due to the extreme thermodynamic conditions and dynamical nature of protons, beyond the capability of the traditional lattice dynamics and empirical potential molecular dynamics approaches. By utilizing the deep potential molecular dynamics approach, we investigate the thermal conductivity of ice-VII and superionic ice-VII$''$ along the isobar of $P = 30$ GPa. A non-monotonic trend of thermal conductivity with elevated temperature is observed. Through heat flux decomposition and trajectory-based spectra analysis, we show that the thermally activated proton diffusion in ice-VII and superionic ice-VII$''$ contribute significantly to heat convection, while the broadening in vibrational energy peaks and significant softening of transverse acoustic branches lead to a reduction in heat conduction. The competition between proton diffusion and phonon scattering results in anomalous thermal transport across the superionic transition in ice. This work unravels the important role of proton diffusion in the thermal transport of high-pressure ice. Our approach provides new insights into modeling the thermal transport and atomistic dynamics in superionic materials.
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Received: 19 September 2023
Express Letter
Published: 06 November 2023
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| PACS: |
63.20.kg
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(Phonon-phonon interactions)
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