Large-scale simulation of thermal conductivity in CaSiO3 perovskite with neuroevolution machine learning potential
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更新:2024-04-25 23:05:54 浏览:215次
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摘要
Lattice thermal conductivity (klat) of mantle minerals establishes a connection to the heat flux across the core-mantle boundary (CMB), playing an important role in Earth's energy budget and various facets of the planet's dynamic processes. Here, we trained a machine learning potential (neuroevolution potential, NEP) for CaSiO3 perovskite (CaPv), the third most abundant mineral in Earth's lower mantle, to investigate the klat of pyrolitic lower mantle at the CMB. The calculated klat of CaPv is in agreement with the results from previous first-principles molecular dynamics simulations, but smaller than those of phonon quasiparticle method. We show that the klat of pyrolitic aggregates has increased by 7% and 5% with the inclusion of CaPv, demonstrating its significance in shaping the thermal profile of Earth's interior. Considering other mantle minerals and iron content, as well as the global distribution of temperature, we evaluated the heat flow across the CMB by incorporating the previously determined of MgSiO3 and periclase. The estimated value is 8.39±2.1 TW, in discrepancy with the value derived from the assessment of Fe-alloy, supporting the possible presence of a thermally or chemically stratified layer at the top of the outer core.
关键词
thermal conductivity,Machine learning potential,lower mantle conditions,CaSiO3 perovskite
稿件作者
FEIYANG XU
China Academy of Engineering Physics;Institute of Fluid Physics
Zhi-Guo Li
China;National Key Laboratory of Shock Wave and Detonation Physics; Institute of Fluid Physics
Xiangrong Chen
Sichuan University;College of Physcs
Jianbo Hu
Institute of Fluid Physics; China Academy of Engineering Physics
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