Machine learning determines the Mg2SiO4 P-T phase diagram
Abstract
Phase transitions among Mg2SiO4 and its high-pressure polymorphs (wadsleyite and ringwoodite) are central to mantle dynamics and deep-mantle material cycling. However, the locations and Pressure-Temperature (P-T) dependences of these phase boundaries remain debated, largely due to experimental limitations at extreme conditions and the high computational cost of first-principles free-energy calculations. Here, a machine-learning-potential driven workflow combining non-equilibrium thermodynamic integration (NETI) and two-phase coexistence simulations is employed to enable large-scale, long-timescale molecular dynamics sampling. Within this workflow, the melting curve of forsterite is evaluated and a complete P-T phase diagram is constructed. Relative to conventional ab initio approaches, this strategy reduces computational expense while retaining thermodynamic consistency in phase-stability assessment. The workflow is applicable to efficient evaluation of phase stability and thermodynamic properties in deep-Earth silicate systems.
Cite
@article{arxiv.2602.01730,
title = {Machine learning determines the Mg2SiO4 P-T phase diagram},
author = {Siyu Zhou and Daohong Liu and Chuanyu Zhang and Yu He and Xuben Wang and Xiaopan Zuo},
journal= {arXiv preprint arXiv:2602.01730},
year = {2026}
}