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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Computational Physics

Background:

  • Previous computational studies using rigid water models predicted a plastic phase of ice VII.
  • Experimental evidence confirmed this plastic phase, where water molecules maintain lattice order but exhibit liquid-like rotational motion.

Purpose of the Study:

  • To investigate the emergence of the plastic phase of ice VII using the data-driven many-body MB-pol potential.
  • To characterize the transitions between ice VII, the plastic phase, and the liquid phase.

Main Methods:

  • Molecular dynamics simulations employing the MB-pol potential.
  • Analysis of structural and dynamic properties of water under high pressure.

Main Results:

  • The plastic phase of ice VII was reproduced in simulations with the MB-pol potential, appearing at high pressures between the liquid and ice VII phases.
  • Both the ice VII-plastic and plastic-liquid transitions were confirmed to be first-order.
  • Ice VII near the melting line shows nanosecond-timescale hydrogen atom rotation, distinct from the plastic phase dynamics.

Conclusions:

  • The existence of the plastic phase of ice VII is supported beyond rigid-molecule models.
  • The MB-pol potential accurately captures the complex behavior of water under extreme conditions.
  • New insights into ice rotational dynamics at high pressures were obtained.