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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
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 | ||||||||
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| Subjects: | Q Science > QC Physics | ||||||||
| Divisions: | Faculty of 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: |
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| 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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