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
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.
收稿日期: 2022-09-19
出版日期: 2022-10-19
引用本文:
. [J]. 中国物理快报, 2022, 39(11): 116301-.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/39/11/116301
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https://cpl.iphy.ac.cn/CN/Y2022/V39/I11/116301
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2022, Vol. 39 
