New High-Pressure Phase of Ice

M. Benoit; M. Bernasconi; P. Focher; M. Parrinello

doi:10.1103/PhysRevLett.76.2934

New High-Pressure Phase of Ice

M. Benoit, M. Bernasconi, P. Focher, and M. Parrinello

Phys. Rev. Lett. 76, 2934 – Published 15 April 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 $\sim 3 Mbar$ 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.

Received 7 November 1995

DOI:https://doi.org/10.1103/PhysRevLett.76.2934

Authors & Affiliations

M. Benoit^1,2, M. Bernasconi¹, P. Focher³, and M. Parrinello¹

¹Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany
²Laboratoire de Science des Matériaux Vitreux, Université Montpellier II, 34095 Montpellier, France
³International School for Advanced Studies, Via Beirut 4, I-34014 Trieste, Italy