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Phase Diagram of a Deep Potential Water Model

Author(s): Zhang, Linfeng; Wang, Han; Car, Roberto; E, Weinan

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dc.contributor.authorZhang, Linfeng-
dc.contributor.authorWang, Han-
dc.contributor.authorCar, Roberto-
dc.contributor.authorE, Weinan-
dc.date.accessioned2024-06-13T17:00:54Z-
dc.date.available2024-06-13T17:00:54Z-
dc.date.issued2021-06-09en_US
dc.identifier.citationZhang, Linfeng, Wang, Han, Car, Roberto, E, Weinan. (Phase Diagram of a Deep Potential Water Model. Physical Review Letters, 126 (23), 10.1103/physrevlett.126.236001en_US
dc.identifier.issn0031-9007-
dc.identifier.urihttp://arks.princeton.edu/ark:/88435/pr1g73742j-
dc.description.abstractUsing the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50 GPa, excluding the vapor stability region. The computational efficiency of the model makes it possible to predict its phase diagram using molecular dynamics. Satisfactory overall agreement with experimental results is obtained. The fluid phases, molecular and ionic, and all the stable ice polymorphs, ordered and disordered, are predicted correctly, with the exception of ice III and XV that are stable in experiments, but metastable in the model. The evolution of the atomic dynamics upon heating, as ice VII transforms first into ice VII′′ and then into an ionic fluid, reveals that molecular dissociation and breaking of the ice rules coexist with strong covalent fluctuations, explaining why only partial ionization was inferred in experiments.en_US
dc.languageenen_US
dc.language.isoen_USen_US
dc.relation.ispartofPhysical Review Lettersen_US
dc.rightsAuthor's manuscripten_US
dc.titlePhase Diagram of a Deep Potential Water Modelen_US
dc.typeJournal Articleen_US
dc.identifier.doidoi:10.1103/physrevlett.126.236001-
dc.date.eissued2021-06-09en_US
dc.identifier.eissn1079-7114-
pu.type.symplectichttp://www.symplectic.co.uk/publications/atom-terms/1.0/journal-articleen_US

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