Melting temperature, critical nucleus size, and interfacial free energy in single FCC metals — A Molecular Dynamics study of liquid–solid phase equilibria.

Molecular dynamics simulations in the isobaric–isenthalpic ensemble are used to derive various important parameters related to nucleation from the melt. In particular, by using results from liquid–solid phase equilibria, we present a simple, yet reliable, approach to extract melting temperature, critical nucleus size, and liquid–solid interfacial free energy for six different embedded atom FCC systems. Our approach is based on the fundamental thermodynamic relation given by the Gibbs–Thomson equation that uses the heat released during solidification to drive growth of the solid phase until thermodynamic equilibrium is achieved. Equilibrium between the liquid and solid phases is identified by a steady-state evolution in the temperature of the two-phase system. • MD simulations of melting temperature, critical size, and interfacial free energy. • Gibbs–Thomson equation sets equilibrium of solid surrounded by its own liquid. • Robust & general methodology for calculation of thermodynamic liquid–solid properties. [ABSTRACT FROM AUTHOR]