Crystal-liquid interfacial free energy of hard spheres via a novel thermodynamic integration scheme
Benjamin, Ronald · Horbach, Jürgen
Original · EN
The hard sphere crystal-liquid interfacial free energy, (γ cl), is determined from molecular dynamics simulations using a novel 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-ranged and impenetrable Gaussian flat walls which 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 γ cl in the thermodynamic limit.
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