Lakshtanov et al. (2007) showed that incorporation of aluminum and some water into SiO2 significantly reduces the post-stishovite transition pressure in SiO2. This discovery suggested that the ferroelastic post-stishovite transition in subducted MORB crust could be the source of reflectors/scatterers with low shear velocities observed in the mid to upper lower mantle. A few years later, a similar effect was observed in anhydrous Al-bearing silica. In this paper, we show using first principles static calculations and molecular dynamics using inter-atomic potentials that hydrogen bonds and hydrogen mobility play a crucial role in lowering the post-stishovite transition pressure. A cooperative redistribution of hydrogen atoms is the main mechanism responsible for the transition pressure reduction in hydrous aluminous stishovite. The effect is enhanced by increasing hydrogen concentration. This perspective suggests a potential relationship between the depth of seismic scatterers and the water content in stishovite.
@article{arxiv.1508.01772,
title = {Post-stishovite transition in hydrous aluminous SiO2},
author = {Koichiro Umemoto and Katsuyuki Kawamura and Kei Hirose and Renata M. Wentzcovitch},
journal= {arXiv preprint arXiv:1508.01772},
year = {2016}
}