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Isotopic differentiation and sublattice melting in dense dynamic ice

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http://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.214113
Original languageEnglish
Article number214113
Number of pages8
JournalPhysical Review B: Condensed Matter and Materials Physics
Volume88
Issue number21
DOIs
StatePublished - 27 Dec 2013

Abstract

The isotopes of hydrogen provide a unique exploratory laboratory for examining the role of zero point energy (ZPE) in determining the structural and dynamic features of the crystalline ices of water. There are two critical regions of high pressure: (i) near 1 TPa and (ii) near the predicted onset of metallization at around 5 TPa. At the lower pressure of the two, we see the expected small isotopic effects on phase transitions. Near metallization, however, the effects are much greater, leading to a situation where tritiated ice could skip almost entirely a phase available to the other isotopomers. For the higher pressure ices, we investigate in some detail the enthalpics of a dynamic proton sublattice, with the corresponding structures being quite ionic. The resistance toward diffusion of single protons in the ground state structures of high-pressure H2O is found to be large, in fact to the point that the ZPE reservoir cannot overcome these. However, the barriers toward a three-dimensional coherent or concerted motion of protons can be much lower, and the ensuing consequences are explored.

    Research areas

  • HIGH-PRESSURE ICE, SOLID HE-4, HYDROGEN, APPROXIMATION, CRYSTALS, PHASE, WATER, NEON

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