Influence of water on the thermoelastic properties of Fe bearing ringwoodite: A first-principles study

Abstract

Using first-principles density functional theory (DFT), we model the thermoelastic properties of hydrated ringwoodite (γ-(Fe, Mg)2SiO4), a potential water reservoir in the Earth's mantle transition zone (MTZ). Our calculations indicate that hydration, in general, leads to a reduction in the sound wave velocity of ringwoodite. However, increased pressure tends to suppress this reduction. For our 1.56 wt% H2O containing ringwoodite model, we find that the suppression is so large that at pressure and temperature (P-T) conditions relevant to the lower part of the MTZ the sound wave velocities for the hydrous (1.56 wt% H2O) ringwoodite become very similar to that of the anhydrous ringwoodite. However, when the water concentration is increased to 3.3 wt%, the pressure-induced suppression of the velocity reduction due to hydration is not so significant. We have given a plausible explanation for the same on the basis of the electronic structure of the hydrous ringwoodite models. We conclude that in the lower part of the MTZ, seismic wave data is sufficiently robust to detect regions of very high-water content (∼3.3 wt%). However, if the water concentration is less than 1.56 wt%, sound wave velocities may not be able to precisely detect the state of hydration of the MTZ.