Thermodynamics of high-pressure ice phases explored with atomistic simulations

Aleks Reinhardt, Mandy Bethkenhagen, Federica Coppari, Marius Millot, Sebastien Hamel and Bingqing Cheng ()
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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

Nature Communications, 2022, vol. 13, issue 1, 1-10

Abstract: 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.

Date: 2022
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:13:y:2022:i:1:d:10.1038_s41467-022-32374-1

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DOI: 10.1038/s41467-022-32374-1

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