title: Hydrogen-bond topology and the ice VII/VIII and ice Ih/XI proton-ordering phase transitions.
abstract: 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.
authors.affiliation: Department of Chemistry, The Ohio State University, Columbus, Ohio 43210, USA.
authors.forename: Sherwin J
authors.initials: SJ
authors.lastname: Singer
authors.forename: Jer-Lai
authors.initials: JL
authors.lastname: Kuo
authors.forename: Tomas K
authors.initials: TK
authors.lastname: Hirsch
authors.forename: Chris
authors.initials: C
authors.lastname: Knight
authors.forename: Lars
authors.initials: L
authors.lastname: Ojamäe
authors.forename: Michael L
authors.initials: ML
authors.lastname: Klein