Molecular dynamics calculation of thermodynamic properties of iron solidification

Abstract

The aim of this study is to identify the best available inter-atomic potentials for molecular dynamics (MD) calculation of solidification of iron and then to use the best potential to calculate thermodynamic properties such as equilibrium melting temperature, enthalpy, heat capacity and solid-liquid interfacial free energy. Our study reveals that embedded atom method (EAM) potential developed by Ackland et al. [2004 J. Phys.: Condens Matter. 16 S2629] appears to be the most accurate model for MD simulation of iron solidification. Simulations with the above EAM model predict the equilibrium melting temperature of iron is 1790K, the solid-liquid interfacial energy 214 mJ/m2. The difference with the experimental data is 1.2%, and 4.9% respectively