Hydrogen-Bond Topology and the Ice VII/VIII and Ice Ih/XI Proton-Ordering Phase Transitions
Creators:Singer, Sherwin J.
Hirsch, Tomas K.
Klein, Michael L.
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Publisher:American Physical Society
Citation:Sherwin J. Singer et al, "Hydrogen-Bond Topology and the Ice VII/VIII and Ice Ih/XI Proton-Ordering Phase Transitions," Physical Review Letters 94, no. 13 (2005), doi:10.1103/PhysRevLett.94.135701
The existence of an ice Ih/XI proton-ordering transition to a low-temperature ferroelectric phase has sparked considerable debate in the literature. Electronic density functional theory calculations, extended using graph invariants, confirm that a transition to a low-temperature ferroelectric phase should occur. The predicted transition at 98 K is in qualitative agreement with the observed transition at 72 K, and the low-temperature phase is the ferroelectric phase determined in diffraction experiments. The theoretical methods used to predict the phase transition are validated by comparing their prediction to the well-characterized ice VII/VIII proton-ordering transition.
Rights:©2005 The American Physical Society
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