Partially ordered state of ice XV.

Abstract:

:Most ice polymorphs have order-disorder "pairs" in terms of hydrogen positions, which contributes to the rich variety of ice polymorphs; in fact, three recently discovered polymorphs- ices XIII, XIV, and XV-are ordered counter forms to already identified disordered phases. Despite the considerable effort to understand order-disorder transition in ice crystals, there is an inconsistency among the various experiments and calculations for ice XV, the ordered counter form of ice VI, i.e., neutron diffraction observations suggest antiferroelectrically ordered structures, which disagree with dielectric measurement and theoretical studies, implying ferroelectrically ordered structures. Here we investigate in-situ neutron diffraction measurements and density functional theory calculations to revisit the structure and stability of ice XV. We find that none of the completely ordered configurations are particular favored; instead, partially ordered states are established as a mixture of ordered domains in disordered ice VI. This scenario in which several kinds of ordered configuration coexist dispels the contradictions in previous studies. It means that the order-disorder pairs in ice polymorphs are not one-to-one correspondent pairs but rather have one-to-n correspondence, where there are n possible configurations at finite temperature.

journal_name

Sci Rep

journal_title

Scientific reports

authors

Komatsu K,Noritake F,Machida S,Sano-Furukawa A,Hattori T,Yamane R,Kagi H

doi

10.1038/srep28920

subject

Has Abstract

pub_date

2016-07-04 00:00:00

pages

28920

issn

2045-2322

pii

srep28920

journal_volume

6

pub_type

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