Comparing crystal–melt interfacial free energies through homogeneous nucleation rates

In this work, we compared several available crystal-melt interfacial free energies via homogeneous nucleation rates in a pure Lennard-Jones model system using both model fitting and numerical methods. We examined the homogeneous nucleation temperature obtained from the classical nucleation theory using the available interfacial free energies from three different methods as inputs, i.e. the free energy integration method, the interface fluctuation method and the classical nucleation theory based method. We found that the critical temperature obtained by using the interfacial free energy calculated recently (Bai and Li 2006 J. Chem. Phys. 124 124707) is in better agreement with that obtained from spontaneous crystallization in an independent molecular dynamics simulation. The discrepancies among the interface energies are discussed in light of these results.