Thermodynamics of high-pressure ice phases explored with atomistic simulations

Reinhardt, Aleks; Bethkenhagen, Mandy; Coppari, Federica; Millot, Marius; Hamel, Sebastien; Cheng, Bingqing

doi:10.1038/s41467-022-32374-1

Title: Thermodynamics of high-pressure ice phases explored with atomistic simulations

Journal Article · Wed Aug 10 00:00:00 EDT 2022 · Nature Communications

DOI:https://doi.org/10.1038/s41467-022-32374-1· OSTI ID:1892140

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^[3]; Cheng, Bingqing ^[4]

University of Cambridge (United Kingdom)
Université Claude-Bernard Lyon 1 (UCBL) (France)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Institute of Science and Technology Austria, Klosterneuburg (Austria)

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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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); European Union (EU); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: AC52-07NA27344; 894725; EP/P020259/1

OSTI ID:: 1892140

Report Number(s):: LLNL-JRNL-833125; 1051004; TRN: US2310168

Journal Information:: Nature Communications, Vol. 13, Issue 1; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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