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Works by the High Energy Density Physics research group of NUDT published in NATURE PUBLISHING GROUP's Publication
Updated:2013-12-25 15:15:09  Clicks:16572

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.

Abstract of a paper published in 'Scientific Report' publication from NATURE PUBLISHING GROUP. This work were finished by KANG Dongdong and members in the research group of High Energy Density Physics of NUDT.

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