Modeling the atomic structure of very high-density amorphous ice

J. K. Christie, M. Guthrie, C. A. Tulk, C. J. Benmore, D. D. Klug, S. N. Taraskin, and S. R. Elliott
Phys. Rev. B 72, 012201 – Published 11 July 2005; Erratum Phys. Rev. B 73, 229902 (2006)

Abstract

The structure of very high-density amorphous (VHDA) ice has been modeled by positionally disordering three crystalline phases, namely ice IV, VI, and XII. These phases were chosen because only they are stable or metastable in the region of the ice phase diagram where VHDA ice is formed, and their densities are comparable to that of VHDA ice. An excellent fit to the medium range of the experimentally observed pair-correlation function g(r) of VHDA ice was obtained by introducing disorder into the positions of the H2O molecules, as well as small amounts of molecular rotational disorder, disorder in the OH bond lengths and disorder in the HOH bond angles. The low-k behavior of the experimental structure factor, S(k), is also very well reproduced by this disordered-crystal model. The fraction of each phase present in the best-fit disordered model is very close to that observed in the probable crystallization products of VHDA ice. In particular, only negligible amounts of ice IV are predicted, in accordance with the experimental observation.

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  • Received 23 December 2004

DOI:https://doi.org/10.1103/PhysRevB.72.012201

©2005 American Physical Society

Erratum

Erratum: Modeling the atomic structure of very high-density amorphous ice [Phys. Rev. B 72, 012201 (2005)]

J. K. Christie, M. Guthrie, C. A. Tulk, C. J. Benmore, D. D. Klug, S. N. Taraskin, and S. R. Elliott
Phys. Rev. B 73, 229902 (2006)

Authors & Affiliations

J. K. Christie1,*, M. Guthrie2,3,†, C. A. Tulk2, C. J. Benmore3, D. D. Klug4, S. N. Taraskin1, and S. R. Elliott1

  • 1Department of Chemistry, Cambridge University, Lensfield Road, Cambridge, CB2 1EW, United Kingdom
  • 2Spallation Neutron Source, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
  • 3Argonne National Laboratory, Argonne, Illinois 60439, USA
  • 4National Research Council of Canada, Ottawa, Ontario, KA1 0R6, Canada

  • *Electronic address: jkc25@cam.ac.uk
  • Present address: Centre for Science at Extreme Conditions, Edinburgh University, Edinburgh, EH9 3JZ, United Kingdom.

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Vol. 72, Iss. 1 — 1 July 2005

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