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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.
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Schedule a callMore From: Physical review. E, Statistical, nonlinear, and soft matter physics
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