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arXiv · 2307.07127

Thermoelastic properties of bridgmanite using Deep Potential Molecular Dynamics

Tianqi Wan·Chenxing Luo·Yang Sun·Renata M. Wentzcovitch
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Abstract

MgSiO_3-perovskite (MgPv) plays a crucial role in the Earth's lower mantle. This study combines deep-learning potential (DP) with density functional theory (DFT) to investigate the structural and elastic properties of MgPv under lower mantle conditions. To simulate complex systems, we developed a series of potentials capable of faithfully reproducing DFT calculations using different functionals, such as LDA, PBE, PBEsol, and SCAN meta-GGA functionals. The obtained predictions exhibit remarkable reliability and consistency, closely resembling experimental measurements. Our results highlight the superior performance of the DP-SCAN and DP-LDA in accurately predicting high-temperature equations of states and elastic properties. This hybrid computational approach offers a solution to the accuracy-efficiency dilemma in obtaining precise elastic properties at high pressure and temperature conditions for minerals like MgPv, which opens a new way to study the Earth's interior state and related processes.

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BibTeXRIS

Tianqi Wan, Chenxing Luo, Yang Sun, Renata M. Wentzcovitch. 2023-07-14. Thermoelastic properties of bridgmanite using Deep Potential Molecular Dynamics. https://arxiv.org/abs/2307.07127

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