Structural manifestation of partial proton ordering and defect mobility in ice Ih

Fortes, A. Dominic

doi:10.1039/c9cp01234f

Cited by 10 publications

(6 citation statements)

References 58 publications

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“…In fact, it seems as if deep-glassy states and the associated phenomenon of transient ordering have just recently been identified for the 'ordinary' ice Ih as well. 42 Beyond ice, deep-glassy states of natural amber have recently been identified 26 and the vapor-deposition technique has been shown to be particularly suited for preparing ultra-stable glasses with a wide range of scientific challenges and future applications anticipated. 43 Despite the similar underlying thermodynamics, linking the 'deepness' of the glassy states with the details of the local structure will be a highly individual challenge for each material in question.…”

mentioning

confidence: 99%

Deep-Glassy Ice VI Revealed with a Combination of Neutron Spectroscopy and Diffraction

Rosu-Finsen

Amon

Armstrong

et al. 2020

J. Phys. Chem. Lett.

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The recent discovery of a low-temperature endotherm upon heating hydrochloric-acid doped ice VI has sparked a vivid controversy. The two competing explanations aiming to explain its origin range from a new distinct crystalline phase of ice to deep-glassy states of the well-known ice VI.Problems with the slow kinetics of deuterated phases have been raised, which we circumvent here entirely by simultaneously measuring the inelastic neutron spectra and neutron diffraction data of H2O samples. These measurements clearly confirm the deep-glassy ice VI scenario and rule out alternative explanations. Additionally, we show that the crystallographic model of D2O ice XV, the ordered counterpart of ice VI, also applies to the corresponding H2O phase. The discovery of deep-glassy ice VI now provides a fascinating new example of ultra-stable glasses which are encountered across a wide range of other materials. TOC GRAPHICS

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mentioning

confidence: 99%

Deep-Glassy Ice VI Revealed with a Combination of Neutron Spectroscopy and Diffraction

Rosu-Finsen

Amon

Armstrong

et al. 2020

J. Phys. Chem. Lett.

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“…Liquid water freezes into ice I under ambient pressure. One of interesting characteristics of ice I is its negative thermal expansivity at low temperatures [1][2][3][4][5]. This was also recovered by theoretical study [6].…”

Section: Introductionmentioning

confidence: 55%

“…The negative thermal expansivity of ice Ih has recently been measured in a and c lattice directions. Both measurements show an anisotropy in the thermal expansion between the a-axis and c-axis [3][4][5]. The temperature of the minimum thermal expansivity in those experiments shifts toward a low temperature, around 30 K. The negative thermal expansivity is observed for some crystals with open network structures, such as silicon, quartz, and silica zeolites.…”

Section: Introductionmentioning

confidence: 75%

Negative Thermal Expansivity of Ice: Comparison of the Monatomic mW Model with the All-Atom TIP4P/2005 Water Model

et al. 2019

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We calculate the thermal expansivity of ice I for the monatomic mW model using the quasi-harmonic approximation. It is found that the original mW model is unable to reproduce the negative thermal expansivity experimentally observed at low temperatures. A simple prescription is proposed to recover the negative thermal expansion by re-adjusting the so-called tetrahedrality parameter, λ. We investigate the relation between the λ value and the Grüneisen parameter to explain the origin of negative thermal expansion in the mW model and compare it with an all-atom water model that allows the examination of the effect of the rotational motions on the volume of ice.

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“…That is, c-axis contraction is necessary to reach ice XIX from ice VI, which can be achieved under high-pressure conditions near 2 GPa, but not at lowpressure conditions. In a very similar manner to the ordering transition of ice VI to yield ice XIX, preferential contraction of the c-axis of ice Ih is observed upon transformation to the ferroelectricallyordered phase ice XI 40 , and indeed on what is inferred to be local partial ordering of ice Ih on cooling towards the ordering transition 41 . Table 1.…”

Section: Refinement Of Ice XIX From Neutron Powder Datamentioning

confidence: 65%

Ice XIX: The second hydrogen-ordered polymorph related to ice VI

Gasser

Thoeny

Fortes

et al. 2020

Preprint

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We here report ex situ calorimetry and high-resolution neutron powder diffraction data of a novel ice polymorph produced at 1.8 GPa and recovered to ambient pressure at 80 K. Ice XIX, previously called ice β-XV by us, is shown to be partially hydrogen-ordered and crystallising in a √2 x √2 × 1 supercell with respect to the parent ice VI phase. Our powder data match two nearly degenerate structural models in space-groups \(P\stackrel{-}{4}\) and Pcc2, in which the water molecules are partially antiferroelectrically ordered. Key to the synthesis of deuterated ice XIX is the use of DCl as dopant and the use of a D2O/H2O mixture, where the small H2O fraction nucleates ice XIX. This provides the basis to study the first order-order transition known in ice physics, from ice XIX to its sibling ice XV at ambient pressure. It proceeds via a transition state, ice VI‡, which contains a disordered H-sublattice, whereas both ice XIX and ice XV are fully crystalline.

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Structural manifestation of partial proton ordering and defect mobility in ice Ih

Abstract: High precision lattice-parameter measurements provide a potential roadmap to producing partially-ordered states of water ice.

Cited by 10 publications

References 58 publications

Deep-Glassy Ice VI Revealed with a Combination of Neutron Spectroscopy and Diffraction

Deep-Glassy Ice VI Revealed with a Combination of Neutron Spectroscopy and Diffraction

Negative Thermal Expansivity of Ice: Comparison of the Monatomic mW Model with the All-Atom TIP4P/2005 Water Model

Ice XIX: The second hydrogen-ordered polymorph related to ice VI

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