Send to

Choose Destination
J Chem Phys. 2009 Jul 21;131(3):034510. doi: 10.1063/1.3182727.

The phase diagram of water at negative pressures: virtual ices.

Author information

Departamento de Quimica Fisica, Facultad de Ciencias Quimicas, Universidad Complutense, 28040 Madrid, Spain.


The phase diagram of water at negative pressures as obtained from computer simulations for two models of water, TIP4P/2005 and TIP5P is presented. Several solid structures with lower densities than ice Ih, so-called virtual ices, were considered as possible candidates to occupy the negative pressure region of the phase diagram of water. In particular the empty hydrate structures sI, sII, and sH and another, recently proposed, low-density ice structure. The relative stabilities of these structures at 0 K was determined using empirical water potentials and density functional theory calculations. By performing free energy calculations and Gibbs-Duhem integration the phase diagram of TIP4P/2005 was determined at negative pressures. The empty hydrates sII and sH appear to be the stable solid phases of water at negative pressures. The phase boundary between ice Ih and sII clathrate occurs at moderate negative pressures, while at large negative pressures sH becomes the most stable phase. This behavior is in reasonable agreement with what is observed in density functional theory calculations.

[Indexed for MEDLINE]

Supplemental Content

Full text links

Icon for American Institute of Physics
Loading ...
Support Center