Authors
Jean-Alexis Hernandez, Razvan Caracas
Publication date
2016/9/23
Journal
Physical review letters
Volume
117
Issue
13
Pages
135503
Publisher
American Physical Society
Description
From first-principles molecular dynamics, we investigate the relation between the superionic proton conduction and the behavior of the O─H⋯O bond (ice to ice X transition) in body-centered-cubic (bcc) ice between 1300 and 2000 K and up to 300 GPa. We bring evidence that there are three distinct phases in the superionic bcc stability field. A first superionic phase characterized by extremely fast diffusion of highly delocalized protons (denoted hereinafter) is stable at low pressures. A first-order transition separates this phase from a superionic , characterized by a finite degree of localization of protons along the nonsymmetric O─H⋯O bonds. The transition is identified in structural, energetic, and elastic analysis. Upon further compression a second-order phase transition leads to the superionic ice X with symmetric O─H─O bonds.
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