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

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

2009-01-21

arxiv.org/abs/0901.3221v1

Physics

Condensed Matter

Materials Science

Scientific paper

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 non-bonded H--H distance reaches a limiting value of 1.85 angstrom 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.

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