title: Crystal-liquid interfacial free energy of hard spheres via a thermodynamic integration scheme.
abstract: The hard-sphere crystal-liquid interfacial free energy γcl is determined from molecular dynamics simulations using a thermodynamic integration (TI) scheme. The advantage of this TI scheme compared to previous methods is to successfully circumvent hysteresis effects due to the movement of the crystal-liquid interface. This is accomplished by the use of extremely-short-range and impenetrable Gaussian flat walls that prevent the drift of the interface while imposing a negligible free-energy penalty. We find that it is crucial to analyze finite-size effects in order to obtain reliable estimates of γcl in the thermodynamic limit.
authors: Institut für Theoretische Physik II: Soft Matter, Heinrich Heine-Universität Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf, Germany.
authors: Ronald
authors: R
authors: Benjamin
authors: Institut für Theoretische Physik II: Soft Matter, Heinrich Heine-Universität Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf, Germany.
authors: Jürgen
authors: J
authors: Horbach