Comparing crystal–melt interfacial free energies through homogeneous nucleationrates

Abstract

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