Enhanced Configurational Entropy in High-Density Nanoconfined Bilayer Ice
Physical Review Letters
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Corsetti, F., Zubeltzu, J., & Artacho, E. (2016). Enhanced Configurational Entropy in High-Density Nanoconfined Bilayer Ice. Physical Review Letters, 116 (8), 085901-085901. https://doi.org/10.1103/PhysRevLett.116.085901
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.
This work was partly funded by Grants No. FIS2012- 37549-C05 from the Spanish Ministry of Science, and Exp. 97/14 (Wet Nanoscopy) from the Programa Red Guipuzcoana de Ciencia, Tecnología e Innovación, Diputación Foral de Gipuzkoa. We thank José M. Soler and M.-V. Fernández-Serra for useful discussions. The calculations were performed on the arina HPC cluster (Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain). SGIker (UPV/EHU, MICINN, GV/EJ, ERDF and ESF) support is gratefully acknowledged.
External DOI: https://doi.org/10.1103/PhysRevLett.116.085901
This record's URL: https://www.repository.cam.ac.uk/handle/1810/266204