High pressure investigations on hydrous Magnesium Silicate-Phase A using first principles calculations, H---H repulsion and O-H bond compression

Abstract

We have carried out first principles structural relaxation calculations on the hydrous magnesium silicate Phase A (Mg₇Si₂O₈(OH)₆) under high pressures. Our results show that phase A does not undergo any phase transition upto ~ 45 GPa. We find that nonbonded H---H distance reaches a limiting value of 1.85 Å at about 45 GPa. The H---H repulsive strain releasing mechanism in Phase A is found to be dramatically different from the hydrogen bond bending one that was proposed by Hofmeister et al1 for Phase B. It is based on the reduction of one of the O-H bond distances with compression.