Proton dynamics in high-pressure ice-VII from density functional theory

Using a density-functional-theory-based approach, we explore the symmetrization and proton dynamics in ice-VII, for which recent high-pressure NMR experiments indicate significant proton dynamics in the pressure-range of \(20-95\) GPa. We directly sample the potential seen by the proton and find a c...

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Published inarXiv.org
Main Authors Trybel, Florian, Cosacchi, Michael, Meier, Thomas, Vollrath, Martin Axt, Steinle-Neumann, Gerd
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 23.02.2021
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ISSN2331-8422
DOI10.48550/arxiv.2102.11810

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Summary:Using a density-functional-theory-based approach, we explore the symmetrization and proton dynamics in ice-VII, for which recent high-pressure NMR experiments indicate significant proton dynamics in the pressure-range of \(20-95\) GPa. We directly sample the potential seen by the proton and find a continuous transition from double- to single-well character over the pressure range of 2 to 130 GPa accompanied by proton dynamics in agreement with the NMR experiments.
Bibliography:SourceType-Working Papers-1
ObjectType-Working Paper/Pre-Print-1
content type line 50
ISSN:2331-8422
DOI:10.48550/arxiv.2102.11810