Ultralow Melting Temperature of High-Pressure Face-Centered Cubic Superionic Ice

作者：Caoping Niu, Hanxing Zhang, Jie Zhang, Zhi Zeng, Xianlong Wang · 发表于：The Journal of Physical Chemistry Letters · 年份：2022 · DOI：10.1021/acs.jpclett.2c01814 · 被引用次数：9 · 研究领域：High-pressure geophysics and materials、nanoparticles nucleation surface interactions、Advanced Chemical Physics Studies

Superionic ice with oxygen in a face-centered cubic (fcc) sublattice is ascribed to the origin of magnetic fields of Uranus and Neptune, since the melting temperature ( T m ) of fcc-superionic ice is believed to be higher than the isentropes of ice giants. However, precisely measuring the fcc-superionic phase experimentally remains a difficult task. The majority of the systematic investigations of its T m were performed using perfect oxygen fcc-sublattice computations, which could result in superheating and overestimation of T m . On the basis of the ab initio molecular dynamics method and the model with H 2 O vacancy, we avoid superheating and obtain a much lower T m than previous reports, indicating that fcc-superionic ice cannot exist in the interiors of Uranus and Neptune. Further simulations with the two-phase method justify the conclusion. The results suggest that superheating should be seriously treated when simulating the phase diagram of other hydrogen-related superionic states, which are widely used to understand the properties of ice giants, Earth, and Venus.