22 citations
4 papers
Investigation of structure and hydrogen bonding of super-hydrous phase B (HT) under pressure using first principles density functional calculations
H. K. Poswal, Surinder M Sharma, S. K. Sikka
High pressure behaviour of superhydrous phase B(HT) of Mg10Si3O14(OH)4 (Shy B) is investigated with the help of density functional theory based first principles calculations. In ad…
High pressure investigations on Hydrous Magnesium Silicate-Phase A using first principles calculations, H--H repulsion and O-H bond compression
H. K. Poswal, Surinder M Sharma, S. K. Sikka
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…
On hydrogen bond correlations at high pressures
S. K. Sikka
In situ high pressure neutron diffraction measured lengths of O H and H O pairs in hydrogen bonds in substances are shown to follow the correlation between them established from 0.…
A High Pressure Distorted a-Uranium (Pnma) Structure in Plutonium
S. K. Sikka
Under pressure many rare earths and actinide metals transform to a-U structure or its lower symmetry distorted forms. We have reinterpreted the diffraction data of Dabos et al for…