A Molecular Dynamics Study of the Melting and Nucleation of Iron Nanoparticles

The melting and nucleation of iron nanoparticles were investigated by molecular dynamics simulation using a Finnis-Sinclair potential. The nanoparticle of the bcc single-crystal was uniformly melted from the surface at a melting point during heating, whereas a nucleus was generated near one side of an undercooled liquid droplet and the solidification spread toward another side at a lower temperature during cooling. The melting point and nucleation temperature decreased with particle radius. Moreover, the solid-liquid interfacial energy was estimated to be 0.101 J/m$^{2}$ using a Gibbs-Thomson equation, which is of the same order as the experimental value based on Turnbull-Fusher's classical nucleation theory.