Properties of ices at 0 K: A test of water models

Abstract

The properties of ices Ih, II, III, V, and VI at zero temperature and pressure are determined by computer simulation for several rigid water models (SPC/E, TIP5P, TIP4P/Ice, and TIP4P/2005). The energies of the different ices at zero temperature and pressure (relative to the ice II energy) are compared to the experimental results of Whalley [J. Chem. Phys. 81, 4087 (1984)]. TIP4P/Ice and TIP4P/2005 provide a qualitatively correct description of the relative energies of the ices at these conditions. In fact, only these two models provide the correct ordering in energies. For the SPC/E and TIP5P models, ice II is the most stable phase at zero temperature and pressure whereas for TIP4P/Ice and TIP4P/2005 ice Ih is the most stable polymorph. These results are in agreement with the relative stabilities found at higher temperatures. The solid-solid phase transitions at 0 K are determined. The predicted pressures are in good agreement with those obtained from free energy calculations.