title: Direct calculation of solid-liquid interfacial free energy for molecular systems: TIP4P ice-water interface.
abstract: By extending the cleaving method to molecular systems, we perform direct calculations of the ice Ih-water interfacial free energy for the TIP4P model. The values for the basal, prism, and {112[over]0} faces are 23.3+/-0.8 mJ m{-2}, 23.6+/-1.0 mJ m{-2}, and 24.7+/-0.8 mJ 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.
authors.affiliation: Department of Mathematics, University of Leicester, Leicester, United Kingsom.
authors.forename: Richard
authors.initials: R
authors.lastname: Handel
authors.forename: Ruslan L
authors.initials: RL
authors.lastname: Davidchack
authors.forename: Jamshed
authors.initials: J
authors.lastname: Anwar
authors.forename: Andrey
authors.initials: A
authors.lastname: Brukhno