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dc.contributor.authorEngel, Edgaren
dc.contributor.authorMonserrat Sanchez, Bartomeuen
dc.contributor.authorNeeds, Richarden
dc.date.accessioned2015-06-08T15:18:53Z
dc.date.available2015-06-08T15:18:53Z
dc.date.issued2015-06-08en
dc.identifier.citationEngel et al. Physical Review X Vol. 5, 021033. doi: 10.1103/PhysRevX.5.021033
dc.identifier.issn2160-3308
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/248333
dc.description.abstractWe use extensive first-principles quantum mechanical calculations to show that, although the static lattice and harmonic vibrational energies are almost identical, the anharmonic vibrational energy of hexagonal ice is significantly lower than that of cubic ice. This difference in anharmonicity is crucial, stabilising hexagonal ice compared with cubic ice by at least 1.4 meV/H2O, in agreement with experimental estimates. The difference in anharmonicity arises predominantly from molecular O-H bond stretching vibrational modes and is related to the different stacking of atomic layers.
dc.description.sponsorshipWe acknowledge financial support from the Engineering and Physical Sciences Research Council of the UK [EP/J017639/1]. B. M. also acknowledges Robinson College, Cambridge, and the Cambridge Philosophical Society for a Henslow Research Fellowship. The calculations were performed on the Cambridge High Performance Computing Service facility and the HECToR and Archer facilities of the UK’s national high-performance computing service (for which access was obtained via the UKCP consortium [EP/K013564/1]).
dc.languageEnglishen
dc.language.isoenen
dc.publisherAPS
dc.rightsAttribution 2.0 UK: England & Wales
dc.rights.urihttp://creativecommons.org/licenses/by/2.0/uk/
dc.titleAnharmonic nuclear motion and the relative stability of hexagonal and cubic iceen
dc.typeArticle
dc.description.versionThis is the final version of the article. It first appeared from APS via http://dx.doi.org/http://dx.doi.org/10.1103/PhysRevX.5.021033en
prism.number021033en
prism.publicationDate2015en
prism.publicationNamePhysical Review Xen
prism.volume5en
dc.rioxxterms.funderEPSRC
dc.rioxxterms.funderRobinson College, Cambridge
dc.rioxxterms.funderCambridge Philosophical Society
dc.rioxxterms.funderHenslow Research Fellowship
dc.rioxxterms.funderUKCP consortium
dc.rioxxterms.projectidEP/J017639/1
dc.rioxxterms.projectidEP/K013564/1
rioxxterms.versionofrecord10.1103/PhysRevX.5.021033en
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2015-06-08en
dc.contributor.orcidMonserrat Sanchez, Bartomeu [0000-0002-4233-4071]
dc.contributor.orcidNeeds, Richard [0000-0002-5497-9440]
dc.identifier.eissn2160-3308
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEPSRC (EP/J017639/1)
pubs.funder-project-idEPSRC (EP/K014560/1)
pubs.funder-project-idEPSRC (EP/F032773/1)
pubs.funder-project-idEPSRC (1208472)


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Attribution 2.0 UK: England & Wales
Except where otherwise noted, this item's licence is described as Attribution 2.0 UK: England & Wales