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Proton dynamics and the phase diagram of dense water ice

Abstract : All the different phases of water ice between 2 GPa and several megabars are based on a single body-centered cubic sub-lattice of oxygen atoms. They differ only by the behavior of the hydrogen atoms. In this study, we investigate the dynamics of the H atoms at high pressures and temperatures in water ice from first-principles molecular dynamics simulations. We provide a detailed analysis of the O-H center dot center dot center dot O bonding dynamics over the entire stability domain of the body-centered cubic (bcc) water ices and compute transport properties and vibrational density-of-states. We report the first ab initio evidence for a plastic phase of water and we propose a coherent phase diagram for bcc water ices compatible with the two groups of melting curves and with the multiple anomalies reported in ice VII around 15 GPa. Published by AIP Publishing.
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Submitted on : Tuesday, October 22, 2019 - 5:09:12 PM
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Jean-Alexis Hernandez, R. Caracas. Proton dynamics and the phase diagram of dense water ice. Journal of Chemical Physics, American Institute of Physics, 2018, 148 (21), ⟨10.1063/1.5028389⟩. ⟨hal-02327170⟩



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