Based on ab initio constant pressure molecular dynamics simulation, we predict a new phase transition in ice from ice X to a new phase (ice XI) at similar to 3 Mbar and room temperature. Ice XI preserves the symmetric hydrogen bond and is a wide gap insulator up to and beyond 7 Mbar. This new phase is stable up to 2000 K at 4 Mbar, where the system shows large protonic diffusion.
Benoit, M., Bernasconi, M., Parrinello, M. (1996). New high-pressure phase of ice. PHYSICAL REVIEW LETTERS, 76(16), 2934-2936 [10.1103/PhysRevLett.76.2934].
New high-pressure phase of ice
BERNASCONI, MARCO;
1996
Abstract
Based on ab initio constant pressure molecular dynamics simulation, we predict a new phase transition in ice from ice X to a new phase (ice XI) at similar to 3 Mbar and room temperature. Ice XI preserves the symmetric hydrogen bond and is a wide gap insulator up to and beyond 7 Mbar. This new phase is stable up to 2000 K at 4 Mbar, where the system shows large protonic diffusion.
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