Ab initio study on the stability and elasticity of brucite

Abstract

Brucite (Mg(OH)$_2$) is a mineral of great interest owing to its various applications and roles in geological processes. Its structure, behavior under different conditions, and unique properties have been the subject of numerous studies and persistent debate. As a stable hydrous phase in subduction zones, its elastic anisotropy can significantly contribute to the seismological properties of these regions. We performed ab initio calculations to investigate brucite's stability, elasticity, and acoustic velocities. We tested several exchange-correlation functionals and managed to obtain stable phonons for the P$\bar{3}$ phase with r$^2$SCAN for the first time at all relevant pressures up to the mantle transition zone. We show that r$^2$SCAN performs very well in brucite, reproducing the experimental equation of state and several key structure parameters related to hydrogen positions. The room temperature elasticity results in P$\bar{3}$ reproduces the experimental results at ambient pressure. These results, together with the stable phonon dispersion of P$\bar{3}$ at all relevant pressures, indicate P$\bar{3}$ is the stable candidate phase not only at elevated pressures but also at ambient conditions. The success of r$^2$SCAN in brucite, suggests this functional should be suitable for other challenging layer-structured minerals, e.g., serpentines, of great geophysical significance.