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• W2097807753 abstract "The structure and phase transition of high-pressure ice are of long-standing interest and challenge and there is still a huge gap between theoretical and experimental understanding. The quantum nature of protons such as delocalization, quantum tunneling and zero-point motion is crucial to the comprehension of the properties of high-pressure ice. Here we investigated the temperature-induced phase transition and oxygen K-edge x-ray absorption spectra of ice VII, VIII and X using ab initio path-integral molecular dynamics simulations. The tremendous difference between experiments and the previous theoretical predictions is closed for the phase diagram of ice below 300 K at pressures up to 110 GPa. Proton tunneling assists the proton-ordered ice VIII to transform into proton-disordered ice VII where only thermal activated proton-transfer cannot occur. The oxygen K edge with its shift is sensitive to the order-disorder transition and therefore can be applied to diagnose the dynamics of ice structures." @default.
• W2097807753 created "2016-06-24" @default.
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• W2097807753 date "2013-11-20" @default.
• W2097807753 modified "2023-10-16" @default.
• W2097807753 title "Quantum simulation of thermally-driven phase transition and oxygen K-edge x-ray absorption of high-pressure ice" @default.
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• W2097807753 doi "https://doi.org/10.1038/srep03272" @default.
• W2097807753 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3834560" @default.
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