非谐性
热导率
相界
声子
钙钛矿(结构)
分子动力学
热力学
格子(音乐)
地温梯度
凝聚态物理
后钙钛矿
硅酸盐钙钛矿
物理
地幔(地质学)
材料科学
矿物学
地质学
相(物质)
化学
结晶学
地球物理学
量子力学
声学
作者
Fenghu Yang,Qiyu Zeng,Bo Chen,Dongdong Kang,Shen Zhang,Jian Wu,Xiaoxiang Yu,Jiayu Dai
标识
DOI:10.1088/0256-307x/39/11/116301
摘要
Lattice thermal conductivity ( κ 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 κ lat by the Green–Kubo relation. Deep potential molecular dynamics captures full-order anharmonicity and considers ill-defined phonons in low- κ lat materials ignored in the phonon gas model. The κ lat shows negative temperature dependence and positive linear pressure dependence. Interestingly, the κ lat undergos an increase at the phase boundary from perovskite to post-perovskite. We demonstrate that, along the geotherm, the κ 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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