Density functional theory calculation and thermodynamic analysis of the bridgmanite surface structure

TL;DR

This study uses density functional theory and thermodynamic analysis to determine the stable surface structures of bridgmanite, a key mineral in Earth's mantle, aiding understanding of geochemical processes and slip planes.

Contribution

It introduces a thermodynamic approach combined with DFT to identify stable surface terminations of bridgmanite under varying conditions.

Findings

Identified stable surface terminations for (001), (010), (100), (011) planes.

Mapped stability ranges as a function of oxygen and magnesium chemical potentials.

Provides a foundation for future surface chemistry and slip plane studies.

Abstract

Bridgmanite, a high temperature and pressure form of $MgSiO_3$, is believed to be Earth's most abundant mineral and responsible for the observed seismic anisotropy in the mantle. Little is known about surfaces of bridgmanite but knowledge of the most stable surface terminations is important for understanding various geochemical processes as well as likely slip planes. A density functional theory based thermodynamic approach is used here to establish the range of stability of bridgmanite as well as possible termination structures of the (001), (010), (100) and (011) surfaces as a function of the chemical potential of oxygen and magnesium. The results presented provide a basis for further theoretical studies of the chemical processes on bridgmanite surfaces in the Earth's mantle and slip plane analysis.