Enhanced Configurational Entropy in High-Density Nanoconfined Bilayer Ice
File(s)
Published version
Author(s)
Corsetti, F
Zubeltzu, J
Artacho, E
Type
Journal Article
Abstract
A novel kind of crystal order in high-density nanoconfined bilayer ice is proposed from molecular dynamics and density-functional theory simulations. A first-order transition is observed between a low-temperature proton-ordered solid and a high-temperature proton-disordered solid. The latter is shown to possess crystalline order for the oxygen positions, arranged on a close-packed triangular lattice with AA stacking. Uniquely among the ice phases, the triangular bilayer is characterized by two levels of disorder (for the bonding network and for the protons) which results in a configurational entropy twice that of bulk ice.
Date Issued
2016-02-25
Date Acceptance
2015-09-30
Citation
Physical Review Letters, 2016, 116 (8)
ISSN
0031-9007
Publisher
American Physical Society
Journal / Book Title
Physical Review Letters
Volume
116
Issue
8
Copyright Statement
© 2016 American Physical Society
Subjects
General Physics
02 Physical Sciences
Publication Status
Published
Article Number
085901