Ab initio calculation of thermodynamic potentials and entropies for superionic water

French, Martin; Desjarlais, Michael P.; Redmer, Ronald

doi:10.1103/PhysRevE.93.022140

Title: Ab initio calculation of thermodynamic potentials and entropies for superionic water

Journal Article · Thu Feb 25 00:00:00 EST 2016 · Physical Review E

DOI:https://doi.org/10.1103/PhysRevE.93.022140· OSTI ID:1263945

French, Martin ^[1]; Desjarlais, Michael P. ^[2]; Redmer, Ronald ^[1]

Univ. Rostock, Rostock (Germany)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

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.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1263945

Alternate ID(s):: OSTI ID: 1239459

Report Number(s):: SAND-2016-6595J; PLEEE8; 644900

Journal Information:: Physical Review E, Vol. 93, Issue 2; ISSN 2470-0045

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 47 works

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