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

Quigley, D.; Alfè, D.; Slater, B.

doi:10.1063/1.4900772

Title: Communication: On the stability of ice 0, ice i, and I_h

Journal Article · Fri Oct 31 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4900772· OSTI ID:1565332

Quigley, D. ^[1];

^[2]; Slater, B. ^[3]

Univ. of Warwick (United Kingdom). Dept. of Physics and Centre for Scientific Computing
Univ. College London (UCL) (United Kingdom). Dept. of Earth Sciences and Dept. of Physics and Astronomy
Univ. College London (UCL) (United Kingdom). Dept. of Chemistry

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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1565332

Alternate ID(s):: OSTI ID: 1224268

Journal Information:: Journal of Chemical Physics, Vol. 141, Issue 16; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 24 works

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Signatures of the appearance of ice 0 in wetted nanoporous media at electromagnetic measurements Bordonskiy, G. S.; Orlov, A. O. JETP Letters, Vol. 105, Issue 8 https://doi.org/10.1134/s0021364017080021	journal	April 2017
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