Direct Calculation of Solid–Liquid Interfacial Free Energy for Molecular Systems: TIP4P Ice–Water Interface

By extending the cleaving method of Broughton and Gilmer [J. Chem. Phys. 84, 5759 (1986)] to molecular systems we perform direct calculations of the ice Ih–water interfacial free energy at ambient pressure for the TIP4P model. The values for the basal, prism, and {11¯20} faces of ice Ih are determined to be 23.3 ± 0.8mJm−2, 23.6 ± 1.0mJm−2, and 24.7 ± 0.8mJm−2, respectively. The closeness of these values implies a minimal role of thermodynamic factors in determining the anisotropic behaviour observed during ice nucleation. These results are about 20% lower than the best experimentally–based estimates. However, we observe a larger discrepancy in the Turnbull coefficient, which is about 50% higher than for real water, indicating a possible limitation of the TIP4P model in describing the freezing transition.