The hard-sphere crystal-liquid interfacial free energy ${\gamma }_{\mathrm{cl}}$ 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 ${\gamma }_{\mathrm{cl}}$ in the thermodynamic limit.

• Received 3 December 2014
• Revised 24 February 2015

DOI:https://doi.org/10.1103/PhysRevE.91.032410