AB initio free energy calculations of the solubility of silica in metallic hydrogen and application to giant planet cores

González-Cataldo, F.; Wilson, Hugh F.

doi:10.1088/0004-637X/787/1/79

Title: AB initio free energy calculations of the solubility of silica in metallic hydrogen and application to giant planet cores

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Abstract

By combining density functional molecular dynamics simulations with a thermodynamic integration technique, we determine the free energy of metallic hydrogen and silica, SiO{sub 2}, at megabar pressures and thousands of degrees Kelvin. Our ab initio solubility calculations show that silica dissolves into fluid hydrogen above 5000 K for pressures from 10 and 40 Mbars, which has implications for the evolution of rocky cores in giant gas planets like Jupiter, Saturn, and a substantial fraction of known extrasolar planets. Our findings underline the necessity of considering the erosion and redistribution of core materials in giant planet evolution models, but they also demonstrate that hot metallic hydrogen is a good solvent at megabar pressures, which has implications for high-pressure experiments.

Authors:

González-Cataldo, F. ^[1]; Wilson, Hugh F.

Grupo de NanoMateriales, Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile)

Publication Date:: Tue May 20 00:00:00 EDT 2014

OSTI Identifier:: 22356810

Resource Type:: Journal Article

Journal Name:: Astrophysical Journal

Additional Journal Information:: Journal Volume: 787; Journal Issue: 1; Other Information: Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0004-637X

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 79 ASTROPHYSICS, COSMOLOGY AND ASTRONOMY; DENSITY FUNCTIONAL METHOD; EVOLUTION; FLUIDS; FREE ENERGY; HYDROGEN; JUPITER PLANET; MOLECULAR DYNAMICS METHOD; PRESSURE RANGE MEGA PA 10-100; SATELLITES; SATURN PLANET; SILICA; SILICON OXIDES; SIMULATION; SOLUBILITY; SOLVENTS; STABILITY

Citation Formats


                    González-Cataldo, F., Wilson, Hugh F., and Militzer, B., E-mail: fgonzalez@lpmd.cl. AB initio free energy calculations of the solubility of silica in metallic hydrogen and application to giant planet cores.  United States: N. p., 2014. 
        Web.  doi:10.1088/0004-637X/787/1/79.

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                    González-Cataldo, F., Wilson, Hugh F., & Militzer, B., E-mail: fgonzalez@lpmd.cl. AB initio free energy calculations of the solubility of silica in metallic hydrogen and application to giant planet cores.  United States.  https://doi.org/10.1088/0004-637X/787/1/79

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                    González-Cataldo, F., Wilson, Hugh F., and Militzer, B., E-mail: fgonzalez@lpmd.cl. 2014.  
        "AB initio free energy calculations of the solubility of silica in metallic hydrogen and application to giant planet cores".  United States.  https://doi.org/10.1088/0004-637X/787/1/79.

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@article{osti_22356810,

  title        = {AB initio free energy calculations of the solubility of silica in metallic hydrogen and application to giant planet cores},

  author       = {González-Cataldo, F. and Wilson, Hugh F. and Militzer, B., E-mail: fgonzalez@lpmd.cl},

  abstractNote = {By combining density functional molecular dynamics simulations with a thermodynamic integration technique, we determine the free energy of metallic hydrogen and silica, SiO{sub 2}, at megabar pressures and thousands of degrees Kelvin. Our ab initio solubility calculations show that silica dissolves into fluid hydrogen above 5000 K for pressures from 10 and 40 Mbars, which has implications for the evolution of rocky cores in giant gas planets like Jupiter, Saturn, and a substantial fraction of known extrasolar planets. Our findings underline the necessity of considering the erosion and redistribution of core materials in giant planet evolution models, but they also demonstrate that hot metallic hydrogen is a good solvent at megabar pressures, which has implications for high-pressure experiments.},

  doi          = {10.1088/0004-637X/787/1/79},

  url          = {https://www.osti.gov/biblio/22356810},
  journal      = {Astrophysical Journal},

  issn         = {0004-637X},

  number       = 1,

  volume       = 787,

  place        = {United States},

  year         = {Tue May 20 00:00:00 EDT 2014},

  month        = {Tue May 20 00:00:00 EDT 2014}

}

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