Proton dynamics and the phase diagram of dense water ice
JA Hernandez, R Caracas - The Journal of chemical physics, 2018 - pubs.aip.org
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⋯ O bonding dynamics over the
entire stability domain of the body-centered cubic (bcc) water ices and compute transport …
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⋯ O bonding dynamics over the
entire stability domain of the body-centered cubic (bcc) water ices and compute transport …
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