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https://doi.org/10.1103/physre...
Article . 2024 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2023
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Thermoelastic properties of bridgmanite using deep-potential molecular dynamics

Authors: Tianqi Wan; Chenxing Luo; Yang Sun; Renata M. Wentzcovitch;

Thermoelastic properties of bridgmanite using deep-potential molecular dynamics

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.

Keywords

Physics - Geophysics, Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Geophysics (physics.geo-ph)

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    popularity
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    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
7
Top 10%
Average
Top 10%
Green