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Communication : on the stability of ice 0, ice i, and Ih

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Quigley, David, Alfè, D. and Slater, Ben (2014) Communication : on the stability of ice 0, ice i, and Ih. The Journal of Chemical Physics, Volume 141 (Number 16). Article number 161102. doi:10.1063/1.4900772

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Official URL: http://dx.doi.org/10.1063/1.4900772

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Abstract

Using ab initio methods, we examine the stability of ice 0, a recently proposed tetragonal form of ice implicated in the homogeneous freezing of water [J. Russo, F. Romano, and H. Tanaka, Nat. Mater.13, 670 (2014)]. Vibrational frequencies are computed across the complete Brillouin Zone using Density Functional Theory (DFT), to confirm mechanical stability and quantify the free energy of ice 0 relative to ice I h . The robustness of this result is tested via dispersion corrected semi-local and hybrid DFT, and Quantum Monte-Carlo calculation of lattice energies. Results indicate that popular molecular models only slightly overestimate the stability of ice zero. In addition, we study all possible realisations of proton disorder within the ice zero unit cell, and identify the ground state as ferroelectric. Comparisons are made to other low density metastable forms of ice, suggesting that the ice i structure[C. J. Fennel and J. D. Gezelter, J. Chem. Theory Comput.1, 662 (2005)] may be equally relevant to ice formation.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Divisions: Faculty of Science, Engineering and Medicine > Science > Physics
Library of Congress Subject Headings (LCSH): Ice, Ice mechanics
Journal or Publication Title: The Journal of Chemical Physics
Publisher: American Institute of Physics
ISSN: 0021-9606
Official Date: 31 October 2014
Dates:
DateEvent
31 October 2014Published
20 October 2014Accepted
18 September 2014Submitted
Volume: Volume 141
Number: Number 16
Article Number: Article number 161102
DOI: 10.1063/1.4900772
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Open Access
Funder: Engineering and Physical Sciences Research Council (EPSRC), United States. Department of Energy
Grant number: EP/H00341X/1 (EPSRC), EP/L000202 (EPSRC), DE-AC05-00OR22725 (Department of Energy)

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