{"publisher":"Springer Nature","user_id":"4359f0d1-fa6c-11eb-b949-802e58b17ae8","external_id":{"pmid":["35948550"],"isi":["000838655300022"]},"publication_status":"published","oa":1,"isi":1,"title":"Thermodynamics of high-pressure ice phases explored with atomistic simulations","article_number":"4707","date_published":"2022-08-10T00:00:00Z","day":"10","scopus_import":"1","has_accepted_license":"1","status":"public","doi":"10.1038/s41467-022-32374-1","author":[{"full_name":"Reinhardt, Aleks","last_name":"Reinhardt","first_name":"Aleks"},{"last_name":"Bethkenhagen","full_name":"Bethkenhagen, Mandy","first_name":"Mandy"},{"first_name":"Federica","full_name":"Coppari, Federica","last_name":"Coppari"},{"full_name":"Millot, Marius","last_name":"Millot","first_name":"Marius"},{"first_name":"Sebastien","last_name":"Hamel","full_name":"Hamel, Sebastien"},{"full_name":"Cheng, Bingqing","last_name":"Cheng","first_name":"Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","orcid":"0000-0002-3584-9632"}],"oa_version":"Published Version","file_date_updated":"2022-08-22T06:33:02Z","volume":13,"quality_controlled":"1","department":[{"_id":"BiCh"}],"_id":"11937","month":"08","article_processing_charge":"No","intvolume":"        13","acknowledgement":"We thank Chris Pickard for providing the initial structures of high-pressure ice phases and for useful advice. A.R. and B.C. acknowledge resources provided by the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service funded by EPSRC Tier-2 capital grant EP/P020259/1. M.B. was supported by the European Union within the Marie Skłodowska-Curie actions (xICE grant 894725) and acknowledges computational resources at North-German Supercomputing Alliance (HLRN) facilities. S.H. and M.M. acknowledge support from LDRD 19-ERD-031 and computing support from the Lawrence Livermore National Laboratory (LLNL) Institutional Computing Grand Challenge programme. F.C. acknowledges support from the US DOE Office of Science, Office of Fusion Energy Sciences. Lawrence Livermore National Laboratory is operated by Lawrence Livermore National Security, LLC, for the U.S. Department of Energy, National Nuclear Security Administration under Contract DE-AC52-07NA27344.","ddc":["540"],"language":[{"iso":"eng"}],"date_updated":"2023-08-03T13:00:40Z","pmid":1,"year":"2022","publication":"Nature Communications","type":"journal_article","date_created":"2022-08-21T22:01:55Z","abstract":[{"lang":"eng","text":"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."}],"file":[{"checksum":"8ff9b689cde59fd3a9959a9f01929dea","date_created":"2022-08-22T06:33:02Z","file_id":"11939","success":1,"creator":"dernst","content_type":"application/pdf","relation":"main_file","access_level":"open_access","date_updated":"2022-08-22T06:33:02Z","file_size":1767206,"file_name":"2022_NatureCommunications_Reinhardt.pdf"}],"citation":{"mla":"Reinhardt, Aleks, et al. “Thermodynamics of High-Pressure Ice Phases Explored with Atomistic Simulations.” <i>Nature Communications</i>, vol. 13, 4707, Springer Nature, 2022, doi:<a href=\"https://doi.org/10.1038/s41467-022-32374-1\">10.1038/s41467-022-32374-1</a>.","ista":"Reinhardt A, Bethkenhagen M, Coppari F, Millot M, Hamel S, Cheng B. 2022. Thermodynamics of high-pressure ice phases explored with atomistic simulations. Nature Communications. 13, 4707.","ama":"Reinhardt A, Bethkenhagen M, Coppari F, Millot M, Hamel S, Cheng B. Thermodynamics of high-pressure ice phases explored with atomistic simulations. <i>Nature Communications</i>. 2022;13. doi:<a href=\"https://doi.org/10.1038/s41467-022-32374-1\">10.1038/s41467-022-32374-1</a>","short":"A. Reinhardt, M. Bethkenhagen, F. Coppari, M. Millot, S. Hamel, B. Cheng, Nature Communications 13 (2022).","apa":"Reinhardt, A., Bethkenhagen, M., Coppari, F., Millot, M., Hamel, S., &#38; Cheng, B. (2022). Thermodynamics of high-pressure ice phases explored with atomistic simulations. <i>Nature Communications</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s41467-022-32374-1\">https://doi.org/10.1038/s41467-022-32374-1</a>","chicago":"Reinhardt, Aleks, Mandy Bethkenhagen, Federica Coppari, Marius Millot, Sebastien Hamel, and Bingqing Cheng. “Thermodynamics of High-Pressure Ice Phases Explored with Atomistic Simulations.” <i>Nature Communications</i>. Springer Nature, 2022. <a href=\"https://doi.org/10.1038/s41467-022-32374-1\">https://doi.org/10.1038/s41467-022-32374-1</a>.","ieee":"A. Reinhardt, M. Bethkenhagen, F. Coppari, M. Millot, S. Hamel, and B. Cheng, “Thermodynamics of high-pressure ice phases explored with atomistic simulations,” <i>Nature Communications</i>, vol. 13. Springer Nature, 2022."},"article_type":"original","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)","image":"/images/cc_by.png"},"publication_identifier":{"eissn":["2041-1723"]}}