Thermodynamics of high-pressure ice phases explored with atomistic simulations
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Peer-reviewed
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Article
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Authors
Reinhardt, Aleks https://orcid.org/0000-0002-9393-3429
Bethkenhagen, Mandy https://orcid.org/0000-0002-1838-2129
Coppari, Federica https://orcid.org/0000-0003-1592-3898
Millot, Marius https://orcid.org/0000-0003-4414-3532
Hamel, Sebastien https://orcid.org/0000-0003-4246-0892
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.
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Article, /639/766/119/2795, /639/301/1034, article
Journal Title
Nature Communications
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Journal ISSN
2041-1723
2041-1723
2041-1723
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Publisher
Nature Research
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Sponsorship
Engineering and Physical Sciences Research Council (EP/P020259/1)