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