Melting and nucleation of iron nanoparticles: A molecular dynamics study

The melting and nucleation of the iron nanoparticles were investigated by molecular dynamics simulation. 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/m2 using a Gibbs–Thomson equation, which is of the same order as the experimental value based on Turnbull–Fisher’s classical nucleation theory.