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

By extending the cleaving method to molecular systems, we perform direct calculations of the ice $\mathrm{I}h$-water interfacial free energy for the TIP4P model. The values for the basal, prism, and $\{11\overline{2}0\}$ faces are $23.3\pm 0.8\mathrm{mJ}{\mathrm{m}}^{-2}$, $23.6\pm 1.0\mathrm{mJ}{\mathrm{m}}^{-2}$, and $24.7\pm 0.8\mathrm{mJ}{\mathrm{m}}^{-2}$, respectively. The closeness of these values implies a minimal role of thermodynamic factors in the anisotropic growth of ice crystals. These results are about 20% lower than the best experimental estimates. However, the Turnbull coefficient is about 50% higher than for real water, indicating a possible limitation of the TIP4P model in describing freezing.