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; Jiayu Dai

doi:10.1088/0256-307X/39/11/116301

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Lattice Thermal Conductivity of MgSiO $_3$ Perovskite and Post-Perovskite under Lower Mantle Conditions Calculated by Deep Potential Molecular Dynamics

Department of Physics, National University of Defense Technology, Changsha 410003, China

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Received Date: September 18, 2022

Published Date: October 31, 2022

Abstract

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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Lattice Thermal Conductivity of MgSiO $_3$ Perovskite and Post-Perovskite under Lower Mantle Conditions Calculated by Deep Potential Molecular Dynamics

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Lattice Thermal Conductivity of MgSiO3_3 Perovskite and Post-Perovskite under Lower Mantle Conditions Calculated by Deep Potential Molecular Dynamics

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Lattice Thermal Conductivity of MgSiO $_3$ Perovskite and Post-Perovskite under Lower Mantle Conditions Calculated by Deep Potential Molecular Dynamics