Experimental Pathways for Detecting Double Superionicity in Planetary Ices

de Villa, Kyla; González‐Cataldo, Felipe; Militzer, Burkhard

doi:10.1002/ctpp.70015

Experimental Pathways for Detecting Double Superionicity in Planetary Ices

Journal Article · Sat May 10 00:00:00 EDT 2025 · Contributions to Plasma Physics

DOI:https://doi.org/10.1002/ctpp.70015· OSTI ID:2568779

de Villa, Kyla ^[1]; González‐Cataldo, Felipe ^[1]; Militzer, Burkhard ^[1]

University of California, Berkeley, CA (United States)

The ice giant planets Uranus and Neptune are assumed to contain large amounts of planetary ices such as water, methane, and ammonia. The properties of mixtures of such ices at the extreme pressures and temperatures of planetary interiors are not yet well understood. Ab initio computer simulations have predicted that a number of ices exhibit a hydrogen superionic state and a doubly superionic state. Since the latter state has not yet been generated with experiments, we outline here two possible pathways for reaching and detecting such a state with dynamic compression experiments. Here, we suggest X-ray diffraction as the principal tool for detecting when the material becomes doubly superionic and the sublattice of one of the heavy nuclei melts. That would require a temperature of ~3500 K and pressures greater than ~200 GPa for H₃NO₄, which we use as an example material here. Such conditions can be reached with experiments that employ an initial shock that is followed by a ramp compression wave. Alternatively, one may use triple-shock compression because a single shock does not yield sufficiently high densities.

View Accepted Manuscript (DOE)

Research Organization:: University of California, San Diego, La Jolla, CA (United States)

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

Grant/Contract Number:: NA0004147

OSTI ID:: 2568779

Journal Information:: Contributions to Plasma Physics, Journal Name: Contributions to Plasma Physics; ISSN 0863-1042; ISSN 1521-3986

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

References (59)

Characterization of the State of Hydrogen at High Temperature and Density Militzer, B.; Magro, W.; Ceperley, D. Contributions to Plasma Physics, Vol. 39, Issue 1-2 https://doi.org/10.1002/ctpp.2150390137	journal	January 1999
PACKMOL: A package for building initial configurations for molecular dynamics simulations Martínez, L.; Andrade, R.; Birgin, E. G. Journal of Computational Chemistry, Vol. 30, Issue 13 https://doi.org/10.1002/jcc.21224	journal	October 2009
Solar System Abundances of the Elements Lodders, Katharina Astrophysics and Space Science Proceedings (Book Series) https://doi.org/10.1007/978-3-642-10352-0_8	book	January 2010
Superionic transition in ice Ryzhkin, I. A. Solid State Communications, Vol. 56, Issue 1, p. 57-60 https://doi.org/10.1016/0038-1098(85)90533-2	journal	October 1985
Probing matter at Gbar pressures at the NIF Kritcher, A. L.; Döppner, T.; Swift, D. High Energy Density Physics, Vol. 10 https://doi.org/10.1016/j.hedp.2013.11.002	journal	March 2014
Supercell design for first-principles simulations of solids and application to diamond, silica, and superionic water Militzer, B. High Energy Density Physics, Vol. 21 https://doi.org/10.1016/j.hedp.2016.09.003	journal	December 2016
Uranus and Neptune as methane planets: Producing icy giants from refractory planetesimals Malamud, Uri; Podolak, Morris; Podolak, Joshua I. Icarus, Vol. 421 https://doi.org/10.1016/j.icarus.2024.116217 116217	journal	October 2024
Polymerization and diamond formation from melting methane and their implications in ice layer of giant planets Hirai, Hisako; Konagai, Keisuke; Kawamura, Taro Physics of the Earth and Planetary Interiors, Vol. 174, Issue 1-4 https://doi.org/10.1016/j.pepi.2008.06.011	journal	May 2009
Unusual Chemistry of the C–H–N–O System under Pressure and Implications for Giant Planets Naumova, Anastasia S.; Lepeshkin, Sergey V.; Bushlanov, Pavel V. The Journal of Physical Chemistry A, Vol. 125, Issue 18, p. 3936-3942 https://doi.org/10.1021/acs.jpca.1c00591	journal	May 2021
Recreating Giants Impacts in the Laboratory: Shock Compression of Bridgmanite to 14 Mbar Millot, Marius; Zhang, Shuai; Fratanduono, Dayne E. Geophysical Research Letters, Vol. 47, Issue 4 https://doi.org/10.1029/2019GL085476	journal	February 2020
The ice layer in Uranus and Neptune—diamonds in the sky? Ross, Marvin Nature, Vol. 292, Issue 5822 https://doi.org/10.1038/292435a0	journal	July 1981
Ramp compression of diamond to five terapascals Smith, R. F.; Eggert, J. H.; Jeanloz, R. Nature, Vol. 511, Issue 7509 https://doi.org/10.1038/nature13526	journal	July 2014
Chemical processes in the deep interior of Uranus Chau, Ricky; Hamel, Sebastien; Nellis, William J. Nature Communications, Vol. 2, Issue 1 https://doi.org/10.1038/ncomms1198	journal	February 2011
Thermodynamics of diamond formation from hydrocarbon mixtures in planets Cheng, Bingqing; Hamel, Sebastien; Bethkenhagen, Mandy Nature Communications, Vol. 14, Issue 1 https://doi.org/10.1038/s41467-023-36841-1	journal	February 2023
Double superionicity in icy compounds at planetary interior conditions de Villa, Kyla; González-Cataldo, Felipe; Militzer, Burkhard Nature Communications, Vol. 14, Issue 1 https://doi.org/10.1038/s41467-023-42958-0	journal	November 2023
Formation of diamonds in laser-compressed hydrocarbons at planetary interior conditions Kraus, D.; Vorberger, J.; Pak, A. Nature Astronomy, Vol. 1, Issue 9 https://doi.org/10.1038/s41550-017-0219-9	journal	August 2017
Diamond precipitation dynamics from hydrocarbons at icy planet interior conditions Frost, Mungo; McWilliams, R. Stewart; Bykova, Elena Nature Astronomy, Vol. 8, Issue 2, p. 174-181 https://doi.org/10.1038/s41550-023-02147-x	journal	January 2024
Experimental evidence for superionic water ice using shock compression Millot, Marius; Hamel, Sebastien; Rygg, J. Ryan Nature Physics, Vol. 14, Issue 3 https://doi.org/10.1038/s41567-017-0017-4	journal	February 2018
Experimental observation of open structures in elemental magnesium at terapascal pressures Gorman, M. G.; Elatresh, S.; Lazicki, A. Nature Physics, Vol. 18, 1307-1311 https://doi.org/10.1038/s41567‐022‐01732‐7	journal	September 2022
Nanosecond X-ray diffraction of shock-compressed superionic water ice Millot, Marius; Coppari, Federica; Rygg, J. Ryan Nature, Vol. 569, Issue 7755 https://doi.org/10.1038/s41586-019-1114-6	journal	May 2019
Metastability of diamond ramp-compressed to 2 terapascals Lazicki, A.; McGonegle, D.; Rygg, J. R. Nature, Vol. 589, Issue 7843 https://doi.org/10.1038/s41586-020-03140-4	journal	January 2021
Properties of fluid deuterium under double-shock compression to several Mbar Boehly, T. R.; Hicks, D. G.; Celliers, P. M. Physics of Plasmas, Vol. 11, Issue 9 https://doi.org/10.1063/1.1778164	journal	September 2004
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Shock temperature measurements of planetary ices: NH ₃ , CH ₄ , and ‘‘synthetic Uranus’’ Radousky, H. B.; Mitchell, A. C.; Nellis, W. J. The Journal of Chemical Physics, Vol. 93, Issue 11 https://doi.org/10.1063/1.459302	journal	December 1990
Experimental evidence of superionic conduction in H ₂ O ice Sugimura, Emiko; Komabayashi, Tetsuya; Ohta, Kenji The Journal of Chemical Physics, Vol. 137, Issue 19 https://doi.org/10.1063/1.4766816	journal	November 2012
Modified Z method to calculate melting curve by molecular dynamics Wang, Shuaichuang; Zhang, Gongmu; Liu, Haifeng The Journal of Chemical Physics, Vol. 138, Issue 13 https://doi.org/10.1063/1.4798225	journal	April 2013
First-principles equation of state and electronic properties of warm dense oxygen Driver, K. P.; Soubiran, F.; Zhang, Shuai The Journal of Chemical Physics, Vol. 143, Issue 16 https://doi.org/10.1063/1.4934348	journal	October 2015
Analysis of laser shock experiments on precompressed samples using a quartz reference and application to warm dense hydrogen and helium Brygoo, Stephanie; Millot, Marius; Loubeyre, Paul Journal of Applied Physics, Vol. 118, Issue 19 https://doi.org/10.1063/1.4935295	journal	November 2015
Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations Soubiran, François; González-Cataldo, Felipe; Driver, Kevin P. The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5126624	journal	December 2019
Nonideal mixing effects in warm dense matter studied with first-principles computer simulations Militzer, Burkhard; González-Cataldo, Felipe; Zhang, Shuai The Journal of Chemical Physics, Vol. 153, Issue 18 https://doi.org/10.1063/5.0023232	journal	November 2020
Rules of formation of H–C–N–O compounds at high pressure and the fates of planetary ices Conway, Lewis J.; Pickard, Chris J.; Hermann, Andreas Proceedings of the National Academy of Sciences, Vol. 118, Issue 19 https://doi.org/10.1073/pnas.2026360118	journal	April 2021
Phase separation of planetary ices explains nondipolar magnetic fields of Uranus and Neptune Militzer, Burkhard Proceedings of the National Academy of Sciences, Vol. 121, Issue 49 https://doi.org/10.1073/pnas.2403981121	journal	November 2024
Thermal Properties of the Inhomogeneous Electron Gas Mermin, N. David Physical Review, Vol. 137, Issue 5A https://doi.org/10.1103/PhysRev.137.A1441	journal	March 1965
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO 3 González-Cataldo, Felipe; Soubiran, François; Peterson, Henry Physical Review B, Vol. 101, Issue 2 https://doi.org/10.1103/PhysRevB.101.024107	journal	January 2020
Melting of magnesium oxide up to two terapascals using double-shock compression Hansen, L. E.; Fratanduono, D. E.; Zhang, S. Physical Review B, Vol. 104, Issue 1 https://doi.org/10.1103/PhysRevB.104.014106	journal	July 2021
Model of ramp compression of diamond from ab initio simulations González-Cataldo, F.; Godwal, B. K.; Driver, K. Physical Review B, Vol. 104, Issue 13 https://doi.org/10.1103/PhysRevB.104.134104	journal	October 2021
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Path integral Monte Carlo and density functional molecular dynamics simulations of hot, dense helium Militzer, B. Physical Review B, Vol. 79, Issue 15 https://doi.org/10.1103/PhysRevB.79.155105	journal	April 2009
First-principles equation of state calculations of warm dense nitrogen Driver, K. P.; Militzer, B. Physical Review B, Vol. 93, Issue 6 https://doi.org/10.1103/PhysRevB.93.064101	journal	February 2016
First-principles equation of state database for warm dense matter computation Militzer, Burkhard; González-Cataldo, Felipe; Zhang, Shuai Physical Review E, Vol. 103, Issue 1 https://doi.org/10.1103/PhysRevE.103.013203	journal	January 2021
Path integral Monte Carlo simulation of the low-density hydrogen plasma Militzer, B.; Ceperley, D. M. Physical Review E, Vol. 63, Issue 6 https://doi.org/10.1103/PhysRevE.63.066404	journal	May 2001
Hugoniot Data for Helium in the Ionization Regime Eggert, J.; Brygoo, S.; Loubeyre, P. Physical Review Letters, Vol. 100, Issue 12 https://doi.org/10.1103/PhysRevLett.100.124503	journal	March 2008
Proton Disorder and Superionicity in Hot Dense Ammonia Ice Ninet, S.; Datchi, F.; Saitta, A. M. Physical Review Letters, Vol. 108, Issue 16 https://doi.org/10.1103/PhysRevLett.108.165702	journal	April 2012
Superionic to Superionic Phase Change in Water: Consequences for the Interiors of Uranus and Neptune Wilson, Hugh F.; Wong, Michael L.; Militzer, Burkhard Physical Review Letters, Vol. 110, Issue 15 https://doi.org/10.1103/PhysRevLett.110.151102	journal	April 2013
Gigabar Spherical Shock Generation on the OMEGA Laser Nora, R.; Theobald, W.; Betti, R. Physical Review Letters, Vol. 114, Issue 4 https://doi.org/10.1103/PhysRevLett.114.045001	journal	January 2015
New High-Pressure Phases of Ice Demontis, Pierfranco; LeSar, Richard; Klein, Michael L. Physical Review Letters, Vol. 60, Issue 22 https://doi.org/10.1103/PhysRevLett.60.2284	journal	May 1988
Equation of State of the Hydrogen Plasma by Path Integral Monte Carlo Simulation Pierleoni, C.; Ceperley, D. M.; Bernu, B. Physical Review Letters, Vol. 73, Issue 16 https://doi.org/10.1103/PhysRevLett.73.2145	journal	October 1994
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Path Integral Monte Carlo Calculation of the Deuterium Hugoniot Militzer, B.; Ceperley, D. M. Physical Review Letters, Vol. 85, Issue 9 https://doi.org/10.1103/PhysRevLett.85.1890	journal	August 2000
Calculation of a Deuterium Double Shock Hugoniot from Ab Initio Simulations Militzer, B.; Ceperley, D. M.; Kress, J. D. Physical Review Letters, Vol. 87, Issue 27 https://doi.org/10.1103/PhysRevLett.87.275502	journal	December 2001
Dynamic Ionization of Water under Extreme Conditions Goncharov, Alexander F.; Goldman, Nir; Fried, Laurence E. Physical Review Letters, Vol. 94, Issue 12 https://doi.org/10.1103/PhysRevLett.94.125508	journal	April 2005
First Principles Calculations of Shock Compressed Fluid Helium Militzer, B. Physical Review Letters, Vol. 97, Issue 17 https://doi.org/10.1103/PhysRevLett.97.175501	journal	October 2006
Diamond formation kinetics in shock-compressed C─H─O samples recorded by small-angle x-ray scattering and x-ray diffraction He, Zhiyu; Rödel, Melanie; Lütgert, Julian Science Advances, Vol. 8, Issue 35 https://doi.org/10.1126/sciadv.abo0617	journal	September 2022
The Nature of the Interior of Uranus Based on Studies of Planetary Ices at High Dynamic Pressure Nellis, W. J.; Hamilton, D. C.; Holmes, N. C. Science, Vol. 240, Issue 4853 https://doi.org/10.1126/science.240.4853.779	journal	May 1988
Superionic and Metallic States of Water and Ammonia at Giant Planet Conditions Cavazzoni, C. Science, Vol. 283, Issue 5398 https://doi.org/10.1126/science.283.5398.44	journal	January 1999
Constant Temperature Molecular Dynamics Methods Nosé, Shuichi Progress of Theoretical Physics Supplement, Vol. 103 https://doi.org/10.1143/PTPS.103.1	journal	January 1991
The California- Kepler Survey. III. A Gap in the Radius Distribution of Small Planets Fulton, Benjamin J.; Petigura, Erik A.; Howard, Andrew W. The Astronomical Journal, Vol. 154, Issue 3 https://doi.org/10.3847/1538-3881/aa80eb	journal	August 2017

Figures / Tables (6)

Similar Records

Experimental evidence for superionic water ice using shock compression

Journal Article · Sun Feb 04 19:00:00 EST 2018 · Nature Physics · OSTI ID:1542614

The phase diagram of high-pressure superionic ice

Journal Article · Thu Aug 27 20:00:00 EDT 2015 · Nature Communications · OSTI ID:1455142

Superionic iron oxide–hydroxide in Earth’s deep mantle

Journal Article · Sun Mar 07 19:00:00 EST 2021 · Nature Geoscience · OSTI ID:1787844

Related Subjects

Neptune
Uranus
X-ray diffraction density functional theory
high pressure
ice giant planets
molecular dynamics
planetary ices
shock Hugoniot curve
supersonic

Experimental Pathways for Detecting Double Superionicity in Planetary Ices

Citation Formats

References (59)

Figures / Tables (6)

Similar Records

Related Subjects