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Bonding in the superionic phase of water
Nir Goldman1, Laurence E Fried, I-Feng W Kuo
1Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550, USA.
Physical Review Letters
|August 11, 2005
Summary
Researchers explored the superionic phase of water using ab initio molecular dynamics. They discovered rapid proton diffusion and new solid and network phases at high pressures, revealing novel water behaviors under extreme conditions.
Area of Science:
- Condensed matter physics
- Physical chemistry
- Planetary science
Background:
- The superionic phase of water, where ions move rapidly through a solid lattice, is crucial for understanding planetary interiors.
- Previous studies suggested transitions to superionic water at lower pressures.
Purpose of the Study:
- To investigate the predicted superionic phase of water using advanced computational methods.
- To determine the pressure and temperature conditions for different superionic water phases.
Main Methods:
- Ab initio molecular dynamics simulations were employed.
- Simulations were conducted at densities of 2.0–3.0 g/cc (34–115 GPa) along the 2000 K isotherm.
Main Results:
- Superionic proton diffusion observed in a fluid phase between 34–58 GPa.
- A stable body-centered cubic O lattice with superionic proton conductivity found between 70–75 GPa.
- Solid superionic and transient network phases identified at higher pressures (up to 115 GPa) with distinct bonding characteristics.
Conclusions:
- The study reveals a higher pressure transition to stable superionic water than previously predicted.
- Novel phases of water, including a metastable form, were characterized under extreme conditions.
- Findings provide critical insights into the behavior of water in high-pressure environments like planetary cores.