Equation of state of matter at high pressures and temperatures by the modified hartree-fock-slater model

1989 ◽  
Vol 1 (5-6) ◽  
pp. 349-351
Author(s):  
A. F. Nikiforov ◽  
V. G. Novikov ◽  
V. B. Uvarov
Keyword(s):  
Equation Of State ◽  
High Pressures ◽  
Hartree Fock ◽  
High Pressures And Temperatures ◽  
State Of Matter

scholarly journals Large H2O solubility in dense silica and its implications for the interiors of water-rich planets

2020 ◽  
Vol 117 (18) ◽  
pp. 9747-9754 ◽  
Author(s):  
Carole Nisr ◽  
Huawei Chen ◽  
Kurt Leinenweber ◽  
Andrew Chizmeshya ◽  
Vitali B. Prakapenka ◽  
...  
Keyword(s):  
Density Functional ◽  
High Pressures ◽  
Density Functional Theory Calculations ◽  
Mutual Solubility ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Geochemical Cycle ◽  
High Pressures And Temperatures ◽  
State Of Matter ◽  
Formula Type

Sub-Neptunes are common among the discovered exoplanets. However, lack of knowledge on the state of matter in H2O-rich setting at high pressures and temperatures (P−T) places important limitations on our understanding of this planet type. We have conducted experiments for reactions between SiO2 and H2O as archetypal materials for rock and ice, respectively, at high P−T. We found anomalously expanded volumes of dense silica (up to 4%) recovered from hydrothermal synthesis above ∼24 GPa where the CaCl2-type (Ct) structure appears at lower pressures than in the anhydrous system. Infrared spectroscopy identified strong OH modes from the dense silica samples. Both previous experiments and our density functional theory calculations support up to 0.48 hydrogen atoms per formula unit of (Si1−xH4x)O2 (x=0.12). At pressures above 60 GPa, H2O further changes the structural behavior of silica, stabilizing a niccolite-type structure, which is unquenchable. From unit-cell volume and phase equilibrium considerations, we infer that the niccolite-type phase may contain H with an amount at least comparable with or higher than that of the Ct phase. Our results suggest that the phases containing both hydrogen and lithophile elements could be the dominant materials in the interiors of water-rich planets. Even for fully layered cases, the large mutual solubility could make the boundary between rock and ice layers fuzzy. Therefore, the physical properties of the new phases that we report here would be important for understanding dynamics, geochemical cycle, and dynamo generation in water-rich planets.

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