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Title: Ferroelectricity in high-density H 2O ice

Abstract

The origin of longstanding anomalies in experimental studies of the dense solid phases of H 2O ices VII, VIII, and X is examined using a combination of first-principles theoretical methods. We find that a ferroelectric variant of ice VIII is energetically competitive with the established antiferroelectric form under pressure. The existence of domains of the ferroelectric form within anti-ferroelectric ice can explain previously observed splittings in x-ray diffraction data. The ferroelectric form is stabilized by density and is accompanied by the onset of spontaneous polarization. Here, the presence of local electric fields triggers the preferential parallel orientation of the water molecules in the structure, which could be stabilized in bulk using new high-pressure techniques.

Authors:
 [1];  [2]
  1. CNRS, Lab. de Geologie de Lyon UMR5276, Ecole Normale Superieure de Lyon, Univ. Claude-Bernard Lyon, Univ. de Lyon, Lyon cedex (France)
  2. Carnegie Institution of Washington, Washington, D.C. (United States)
Publication Date:
Research Org.:
Carnegie Institution of Washington, Washington, D.C. (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1335838
Grant/Contract Number:
NA0002006
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 13; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Caracas, Razvan, and Hemley, Russell J. Ferroelectricity in high-density H2O ice. United States: N. p., 2015. Web. doi:10.1063/1.4916564.
Caracas, Razvan, & Hemley, Russell J. Ferroelectricity in high-density H2O ice. United States. doi:10.1063/1.4916564.
Caracas, Razvan, and Hemley, Russell J. Wed . "Ferroelectricity in high-density H2O ice". United States. doi:10.1063/1.4916564. https://www.osti.gov/servlets/purl/1335838.
@article{osti_1335838,
title = {Ferroelectricity in high-density H2O ice},
author = {Caracas, Razvan and Hemley, Russell J.},
abstractNote = {The origin of longstanding anomalies in experimental studies of the dense solid phases of H2O ices VII, VIII, and X is examined using a combination of first-principles theoretical methods. We find that a ferroelectric variant of ice VIII is energetically competitive with the established antiferroelectric form under pressure. The existence of domains of the ferroelectric form within anti-ferroelectric ice can explain previously observed splittings in x-ray diffraction data. The ferroelectric form is stabilized by density and is accompanied by the onset of spontaneous polarization. Here, the presence of local electric fields triggers the preferential parallel orientation of the water molecules in the structure, which could be stabilized in bulk using new high-pressure techniques.},
doi = {10.1063/1.4916564},
journal = {Journal of Chemical Physics},
number = 13,
volume = 142,
place = {United States},
year = {Wed Apr 01 00:00:00 EDT 2015},
month = {Wed Apr 01 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 1 work
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