Ab initio calculation of thermodynamic potentials and entropies for superionic water
Abstract
We construct thermodynamic potentials for two superionic phases of water [with body-centered cubic (bcc) and face-centered cubic (fcc) oxygen lattice] using a combination of density functional theory (DFT) and molecular dynamics simulations (MD). For this purpose, a generic expression for the free energy of warm dense matter is developed and parametrized with equation of state data from the DFT-MD simulations. A second central aspect is the accurate determination of the entropy, which is done using an approximate two-phase method based on the frequency spectra of the nuclear motion. The boundary between the bcc superionic phase and the ices VII and X calculated with thermodynamic potentials from DFT-MD is consistent with that directly derived from the simulations. As a result, differences in the physical properties of the bcc and fcc superionic phases and their impact on interior modeling of water-rich giant planets are discussed.
- Authors:
-
- Univ. Rostock, Rostock (Germany)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1263945
- Alternate Identifier(s):
- OSTI ID: 1239459
- Report Number(s):
- SAND-2016-6595J
Journal ID: ISSN 2470-0045; PLEEE8; 644900
- Grant/Contract Number:
- AC04-94AL85000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review E
- Additional Journal Information:
- Journal Volume: 93; Journal Issue: 2; Journal ID: ISSN 2470-0045
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 97 MATHEMATICS AND COMPUTING; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Citation Formats
French, Martin, Desjarlais, Michael P., and Redmer, Ronald. Ab initio calculation of thermodynamic potentials and entropies for superionic water. United States: N. p., 2016.
Web. doi:10.1103/PhysRevE.93.022140.
French, Martin, Desjarlais, Michael P., & Redmer, Ronald. Ab initio calculation of thermodynamic potentials and entropies for superionic water. United States. https://doi.org/10.1103/PhysRevE.93.022140
French, Martin, Desjarlais, Michael P., and Redmer, Ronald. Thu .
"Ab initio calculation of thermodynamic potentials and entropies for superionic water". United States. https://doi.org/10.1103/PhysRevE.93.022140. https://www.osti.gov/servlets/purl/1263945.
@article{osti_1263945,
title = {Ab initio calculation of thermodynamic potentials and entropies for superionic water},
author = {French, Martin and Desjarlais, Michael P. and Redmer, Ronald},
abstractNote = {We construct thermodynamic potentials for two superionic phases of water [with body-centered cubic (bcc) and face-centered cubic (fcc) oxygen lattice] using a combination of density functional theory (DFT) and molecular dynamics simulations (MD). For this purpose, a generic expression for the free energy of warm dense matter is developed and parametrized with equation of state data from the DFT-MD simulations. A second central aspect is the accurate determination of the entropy, which is done using an approximate two-phase method based on the frequency spectra of the nuclear motion. The boundary between the bcc superionic phase and the ices VII and X calculated with thermodynamic potentials from DFT-MD is consistent with that directly derived from the simulations. As a result, differences in the physical properties of the bcc and fcc superionic phases and their impact on interior modeling of water-rich giant planets are discussed.},
doi = {10.1103/PhysRevE.93.022140},
journal = {Physical Review E},
number = 2,
volume = 93,
place = {United States},
year = {Thu Feb 25 00:00:00 EST 2016},
month = {Thu Feb 25 00:00:00 EST 2016}
}
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