Futera, Z;
English, NJ;
(2018)
Pressure dependence of structural properties of ice VII: An ab initio molecular-dynamics study.
The Journal of Chemical Physics
, 148
(20)
, Article 204505. 10.1063/1.5022175.
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Abstract
The observed anomalous self-diffusivity of ice VII in the region of 10 GPa at ∼400 K has been suggested to arise from a change in proton-hopping mechanism involving a transition from ionic-defect-driven diffusivity to that dominated by diffusion of rotational defects. Here, we report ab initio molecular dynamics to study the structural, hydrogen bonding, electronic, vibrational, and Raman properties of ice VII at this temperature and between 5 and 20 GPa to elucidate any possible hints of intramolecular strain that may serve as precursor events for proton hopping to unfold. We determine such equilibrium properties to be in reasonable agreement with experimental Raman spectra, although we do not detect any water-dissociation and proton-hopping events per se, owing to still-large water-dissociation free-energy barriers.
| Type: | Article |
|---|---|
| Title: | Pressure dependence of structural properties of ice VII: An ab initio molecular-dynamics study |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.5022175 |
| Publisher version: | http://doi.org/10.1063/1.5022175 |
| Language: | English |
| Additional information: | This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10056502 |
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