Journal or Book Title
Journal of Chemical Physics
We developed a multistep thermodynamicperturbation method to compute the interfacial free energies by nonequilibrium work measurements with cleaving potential procedure. Using this method, we calculated the interfacial free energies of different crystal orientations for the Lennard-Jones system. Our results are in good agreement with the results by thermodynamic integration method. Compared with thermodynamic integration method, the multistep thermodynamicperturbation method is more efficient. For each stage of the cleaving process, only a few thermodynamic perturbation steps are needed, and there is no requirement on the reversibility of the path.
Copyright 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
American Institute of Physics
Mu, Yan and Song, Xueyu, "Calculations of Crystal-Melt Interfacial Free Energies by Nonequilibrium Work Measurements" (2006). Chemistry Publications. 862.