| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Lattice Thermal Conductivity of MgSiO$_3$ Perovskite and Post-Perovskite under Lower Mantle Conditions Calculated by Deep Potential Molecular Dynamics |
| Fenghu Yang, Qiyu Zeng, Bo Chen, Dongdong Kang, Shen Zhang, Jianhua Wu, Xiaoxiang Yu*, and Jiayu Dai* |
| Department of Physics, National University of Defense Technology, Changsha 410003, China |
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| Cite this article: |
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Fenghu Yang, Qiyu Zeng, Bo Chen et al 2022 Chin. Phys. Lett. 39 116301 |
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Abstract Lattice thermal conductivity ($\kappa_{\rm lat}$) of MgSiO$_3$ perovskite and post-perovskite is an important parameter for the thermal dynamics in the Earth. Here, we develop a deep potential of density functional theory quality under entire thermodynamic conditions in the lower mantle, and calculate the $\kappa_{\rm lat}$ by the Green–Kubo relation. Deep potential molecular dynamics captures full-order anharmonicity and considers ill-defined phonons in low-$\kappa_{\rm lat}$ materials ignored in the phonon gas model. The $\kappa_{\rm lat}$ shows negative temperature dependence and positive linear pressure dependence. Interestingly, the $\kappa_{\rm lat}$ undergos an increase at the phase boundary from perovskite to post-perovskite. We demonstrate that, along the geotherm, the $\kappa_{\rm lat}$ increases by 18.2% at the phase boundary. Our results would be helpful for evaluating Earth's thermal dynamics and improving the Earth model.
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Received: 19 September 2022
Published: 19 October 2022
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63.20.kg
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(Phonon-phonon interactions)
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