New Metastable Form of Ice and Its Role in the Homogeneous Crystallization of Water

Nat Mater. 2014 Jul;13(7):733-9. doi: 10.1038/nmat3977. Epub 2014 May 18.


The homogeneous crystallization of water at low temperature is believed to occur through the direct nucleation of cubic (Ic) and hexagonal (Ih) ices. Here, we provide evidence from molecular simulations that the nucleation of ice proceeds through the formation of a new metastable phase, which we name Ice 0. We find that Ice 0 is structurally similar to the supercooled liquid, and that on growth it gradually converts into a stacking of Ice Ic and Ih. We suggest that this mechanism provides a thermodynamic explanation for the location and pressure dependence of the homogeneous nucleation temperature, and that Ice 0 controls the homogeneous nucleation of low-pressure ices, acting as a precursor to crystallization in accordance with Ostwald's step rule of phases. Our findings show that metastable crystalline phases of water may play roles that have been largely overlooked.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Crystallization
  • Freezing*
  • Ice*
  • Models, Molecular
  • Monte Carlo Method
  • Thermodynamics
  • Water / chemistry*


  • Ice
  • Water