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• W2338452928 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. 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." @default.
• W2338452928 created "2016-06-24" @default.
• W2338452928 creator A5015734966 @default.
• W2338452928 creator A5027547693 @default.
• W2338452928 creator A5039228894 @default.
• W2338452928 date "2016-02-25" @default.
• W2338452928 modified "2023-10-14" @default.
• W2338452928 title "<i>Ab initio</i>calculation of thermodynamic potentials and entropies for superionic water" @default.
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• W2338452928 doi "https://doi.org/10.1103/physreve.93.022140" @default.
• W2338452928 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26986321" @default.
• W2338452928 hasPublicationYear "2016" @default.
• W2338452928 type Work @default.
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• W2338452928 hasAuthorship W2338452928A5015734966 @default.
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