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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

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Superionic-Superionic Phase Transitions in Body-Centered Cubic H_{2}O Ice.

Jean-Alexis Hernandez¹, Razvan Caracas¹

¹Laboratoire de Géologie de Lyon, UMR CNRS 5276 (CNRS, ENS, Université Lyon1), École Normale Supérieure de Lyon, 69364 Lyon Cedex 07, France.

Physical Review Letters

|October 8, 2016

Summary

This summary is machine-generated.

This study reveals three distinct superionic phases in body-centered-cubic (bcc) H2O ice under extreme conditions. These phases involve unique proton delocalization and bonding behaviors, crucial for understanding high-pressure ice properties.

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Area of Science:

Condensed Matter Physics
Materials Science
Geophysics

Background:

Superionic proton conduction in ice is critical for understanding planetary interiors.
The behavior of O─H⋯O bonds influences ice phase transitions under extreme conditions.

Purpose of the Study:

To investigate the relationship between superionic proton conduction and O─H⋯O bond behavior in bcc H2O ice.
To identify distinct phases within the superionic bcc stability field.

Main Methods:

First-principles molecular dynamics simulations.
Analysis of structural, energetic, and elastic properties.
Simulations conducted between 1300-2000 K and up to 300 GPa.

Main Results:

Evidence for three distinct superionic phases in bcc H2O ice.
Phase VII'' exhibits highly delocalized protons and fast diffusion at lower pressures.
Phase VII' shows partial proton localization, separated by a first-order transition.
Phase X features symmetric O─H─O bonds, reached via a second-order transition upon compression.

Conclusions:

The study elucidates the phase diagram of superionic bcc H2O ice.
Proton delocalization and O─H⋯O bond symmetry evolve distinctly across the identified phases.
Findings provide insights into the behavior of water ice under extreme pressures and temperatures.