Investigation on Melting Curves and Phase Diagrams for CaO3 Using Deep Learning Potentials.

Abstract

Melting in the deep rocky parts of planets plays an important role in geological processes such as planet formation, seismicity, magnetic field generation, thermal convection, and crustal evolution. Such processes are the key way to understanding the dynamics of planetary interiors and the history as well as mechanisms of planetary evolution. We herein investigate the melting curves and pressure-temperature (P-T)-phase diagrams for CaO₃, a candidate mineral for the lower mantle, by means of the deep learning potential model. Using first-principles, molecular dynamics, and quasi-harmonic approximation, the reliability of the deep learning potential model is verified by calculating the high-temperature and high-pressure equations of state and phase transition pressures for the orthorhombic and tetragonal structures of CaO₃ described by space groups Aea2 and P4̅2₁m, respectively. The melting temperatures of 975, 850, and 755 K at zero pressure are obtained by the single-phase, void, and two-phase methods, respectively, and their melting temperatures are analyzed by the radial distribution function and mean-square displacement to analyze the melting process. Finally, the melting phase diagrams of CaO₃ at 0-135 GPa were obtained by the two-phase method.