Predicting the phase behaviors of superionic water at planetary conditions

Cheng B, Bethkenhagen M, Pickard CJ, Hamel S. Predicting the phase behaviors of superionic water at planetary conditions. arXiv, 2103.09035.

Preprint | Submitted | English
Author
Cheng, BingqingIST Austria; Bethkenhagen, Mandy; Pickard, Chris J.; Hamel, Sebastien
Abstract
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to overcome the limitations of quantum mechanical simulations, and characterize hydrogen diffusion, superionic transitions, and phase behaviors of water at extreme conditions. We predict that a close-packed superionic phase with mixed stacking is stable over a wide temperature and pressure range, while a body-centered cubic phase is only thermodynamically stable in a small window but is kinetically favored. Our phase boundaries, which are consistent with the existing-albeit scarce-experimental observations, help resolve the fractions of insulating ice, different superionic phases, and liquid water inside of ice giants.
Publishing Year
Date Published
2021-03-16
Journal Title
arXiv
Article Number
2103.09035
IST-REx-ID

Cite this

Cheng B, Bethkenhagen M, Pickard CJ, Hamel S. Predicting the phase behaviors of superionic water at planetary conditions. arXiv.
Cheng, B., Bethkenhagen, M., Pickard, C. J., & Hamel, S. (n.d.). Predicting the phase behaviors of superionic water at planetary conditions. arXiv.
Cheng, Bingqing, Mandy Bethkenhagen, Chris J. Pickard, and Sebastien Hamel. “Predicting the Phase Behaviors of Superionic Water at Planetary Conditions.” ArXiv, n.d.
B. Cheng, M. Bethkenhagen, C. J. Pickard, and S. Hamel, “Predicting the phase behaviors of superionic water at planetary conditions,” arXiv. .
Cheng B, Bethkenhagen M, Pickard CJ, Hamel S. Predicting the phase behaviors of superionic water at planetary conditions. arXiv, 2103.09035.
Cheng, Bingqing, et al. “Predicting the Phase Behaviors of Superionic Water at Planetary Conditions.” ArXiv, 2103.09035.
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