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Partially ordered state of ice XV.

K Komatsu1, F Noritake1, S Machida2

  • 1Geochemical Research Center, Graduate School of Science, The University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo 113-0033, Japan.

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|July 5, 2016
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Summary
This summary is machine-generated.

Ice XV, the ordered form of ice VI, exhibits partially ordered states as a mix of configurations, not a single ordered structure. This resolves inconsistencies in previous studies of ice polymorphs.

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Area of Science:

  • Materials Science
  • Crystallography
  • Physical Chemistry

Background:

  • Ice polymorphs exhibit order-disorder pairs related to hydrogen positions.
  • Ice XV, the ordered counterpart to ice VI, has conflicting experimental and theoretical structural data.
  • Previous studies suggest either antiferroelectric or ferroelectric ordering for ice XV.

Purpose of the Study:

  • To resolve inconsistencies in the structural determination of ice XV.
  • To investigate the order-disorder transition in ice XV using advanced methods.
  • To clarify the nature of ordering in ice polymorphs.

Main Methods:

  • In-situ neutron diffraction measurements.
  • Density functional theory calculations.
  • Analysis of structural configurations and stability.

Main Results:

  • No single completely ordered configuration is favored for ice XV.
  • Partially ordered states, a mixture of ordered domains within disordered ice VI, are observed.
  • Coexistence of multiple ordered configurations explains previous discrepancies.

Conclusions:

  • The order-disorder relationship in ice polymorphs is one-to-n, not one-to-one.
  • Ice XV exists as a mixture of ordered domains at finite temperatures.
  • This finding reconciles conflicting experimental and theoretical results for ice XV structure.