Proton dynamics in high-pressure ice-VII from density functional theory
Materials Science
2021-02-24 v1
Abstract
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 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.
Cite
@article{arxiv.2102.11810,
title = {Proton dynamics in high-pressure ice-VII from density functional theory},
author = {Florian Trybel and Michael Cosacchi and Thomas Meier and Vollrath Martin Axt and Gerd Steinle-Neumann},
journal= {arXiv preprint arXiv:2102.11810},
year = {2021}
}
Comments
7 pages, 6 figures