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 in | arXiv.org |
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Main Authors | , , , , |
Format | Paper Journal Article |
Language | English |
Published |
Ithaca
Cornell University Library, arXiv.org
23.02.2021
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Subjects | |
Online Access | Get full text |
ISSN | 2331-8422 |
DOI | 10.48550/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. |
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Bibliography: | SourceType-Working Papers-1 ObjectType-Working Paper/Pre-Print-1 content type line 50 |
ISSN: | 2331-8422 |
DOI: | 10.48550/arxiv.2102.11810 |