Export citation

Export citation

Choose format for download:

Download Citation

    Melting phase relation of seifertite and pyrite-type SiO2 determined by machine learning potentials

    Doyoon Park1, Xin Deng2,*, and Jie Deng3,†

    • *Contact author: xdeng@carnegiescience.edu
    • †Contact author: jie.deng@princeton.edu

    Phys. Rev. B 114, 034110 – Published 8 July, 2026

    DOI: https://doi.org/10.1103/b44t-2x7s

    Abstract

    Silica (SiO2) is fundamental to both industrial technology and planetary science, yet the phase relations of its high-pressure polymorphs remain poorly constrained. Here, we develop two machine learning potentials (MLPs) for SiO2 that faithfully represent the strongly constrained and appropriately normed (SCAN) and Perdew-Burke-Ernzerhof revised for solids (PBEsol) exchange-correlation functionals over a wide temperature (1000–10 000 K) and pressure (100–400 GPa) range using deep neural networks. With large-scale two-phase simulations powered by these potentials, we determine the melting curves of seifertite and pyrite-type SiO2 and infer the solid-solid phase boundary between these two phases. The SCAN functional, which captures intermediate-range van der Waals interactions, reproduces structural and thermodynamic properties with high fidelity, predicting melting temperatures 6%–10% higher and a seifertite to pyrite-type transition pressure 22% higher than those of PBEsol. The strongly negative Clapeyron slope (–6.1 MPa/K) of this transition suggests that mantle convection could be highly layered in super-Earth exoplanets, potentially affecting their long-term thermal evolution and habitability.

    Physics Subject Headings (PhySH)

    Authorization Required

    We need you to provide your credentials before accessing this content.

    Supplemental Material (Subscription Required)

    References (Subscription Required)

    Outline

    Information

    Sign In to Your Journals Account

    Filter

    Filter

    Article Lookup

    Enter a citation