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Thermodynamics of high-pressure ice phases explored with atomistic simulations

Author

Listed:
  • Aleks Reinhardt

    (University of Cambridge)

  • Mandy Bethkenhagen

    (École Normale Supérieure de Lyon, Université Lyon 1, Laboratoire de Géologie de Lyon, CNRS UMR 5276)

  • Federica Coppari

    (Lawrence Livermore National Laboratory)

  • Marius Millot

    (Lawrence Livermore National Laboratory)

  • Sebastien Hamel

    (Lawrence Livermore National Laboratory)

  • Bingqing Cheng

    (Institute of Science and Technology Austria)

Abstract

Most experimentally known high-pressure ice phases have a body-centred cubic (bcc) oxygen lattice. Our large-scale molecular-dynamics simulations with a machine-learning potential indicate that, amongst these bcc ice phases, ices VII, VII′ and X are the same thermodynamic phase under different conditions, whereas superionic ice VII″ has a first-order phase boundary with ice VII′. Moreover, at about 300 GPa, the transformation between ice X and the Pbcm phase has a sharp structural change but no apparent activation barrier, whilst at higher pressures the barrier gradually increases. Our study thus clarifies the phase behaviour of the high-pressure ices and reveals peculiar solid–solid transition mechanisms not known in other systems.

Suggested Citation

  • Aleks Reinhardt & Mandy Bethkenhagen & Federica Coppari & Marius Millot & Sebastien Hamel & Bingqing Cheng, 2022. "Thermodynamics of high-pressure ice phases explored with atomistic simulations," Nature Communications, Nature, vol. 13(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:13:y:2022:i:1:d:10.1038_s41467-022-32374-1
    DOI: 10.1038/s41467-022-32374-1
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    References listed on IDEAS

    as
    1. Marius Millot & Federica Coppari & J. Ryan Rygg & Antonio Correa Barrios & Sebastien Hamel & Damian C. Swift & Jon H. Eggert, 2019. "Nanosecond X-ray diffraction of shock-compressed superionic water ice," Nature, Nature, vol. 569(7755), pages 251-255, May.
    2. Thomas C. Hansen, 2021. "The everlasting hunt for new ice phases," Nature Communications, Nature, vol. 12(1), pages 1-3, December.
    3. Paul Loubeyre & René LeToullec & Elodie Wolanin & Michel Hanfland & Daniel Hausermann, 1999. "Modulated phases and proton centring in ice observed by X-ray diffraction up to 170?GPa," Nature, Nature, vol. 397(6719), pages 503-506, February.
    4. Bingqing Cheng & Guglielmo Mazzola & Chris J. Pickard & Michele Ceriotti, 2020. "Evidence for supercritical behaviour of high-pressure liquid hydrogen," Nature, Nature, vol. 585(7824), pages 217-220, September.
    5. Aleks Reinhardt & Bingqing Cheng, 2021. "Quantum-mechanical exploration of the phase diagram of water," Nature Communications, Nature, vol. 12(1), pages 1-7, December.
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