Structure and disorder in ice VII on the approach to hydrogen-bond symmetrization

Guthrie, Malcolm; Boehler, Reinhard; Molaison, Jamie J.; Haberl, Bianca; Moreira dos Santos, Antonio; Tulk, Christopher

doi:10.1103/PhysRevB.99.184112

Title: Structure and disorder in ice VII on the approach to hydrogen-bond symmetrization

Journal Article · Thu May 23 00:00:00 EDT 2019 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.99.184112· OSTI ID:1607301

^[1]; Boehler, Reinhard ^[2];

^[3];

^[3]

European Spallation Source, Lund (Sweden); Univ. of Edinburgh (United Kingdom)
Carnegie Inst. of Washington, Washington, DC (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

We have collected neutron-diffraction data of sufficient quality for structural refinement from deuterated ice VII to over 60 GPa. At these pressures, we are approaching the onset of molecular dissociation where the water molecule should be significantly distorted. We fitted our data with both the conventional structural model for ice VII and a recently proposed “interstitial” model. We found these to be statistically indistinguishable and, therefore, adopted the conventional model in this work. Here, our refinements yield the first direct experimental determination of the molecular structure in this pressure regime. They show a clear elongation of the covalent bond, the rate of which rapidly increases with pressure, indicating we have entered a distinct regime on the approach to ice X. In addition, we have directly measured the pressure dependence of the separation of the two equivalent deuteron sites along the hydrogen bonds, which provides an upper bound on the hydrogen-bond centering pressure.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC95-00OR22725; NA0001974; AC02-06CH11357

OSTI ID:: 1607301

Alternate ID(s):: OSTI ID: 1515567

Journal Information:: Physical Review B, Vol. 99, Issue 18; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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