Molecular dynamics simulation of crystallization kinetics and homogenous nucleation of Pt–Rh alloy

• Molecular dynamics simulation of Pt–Rh alloy system
• Crystallization processes of Pt–Rh alloy system at different pressures
• Total free energy and critical nucleus radius of Pt–Rh alloy
• Determination of crystallization kinetics parameters of Pt–Rh by molecular dynamics method
• Pressure effect on crystallization kinetics of Pt–Rh alloys

In this study, we investigate the crystallization and nucleation processes of platinum–rhodium (Pt50–Rh50) model alloy from liquid phase to solid state at the nano-scale using molecular dynamics simulation (MDS) under different pressures. The interfacial free energies, critical nucleus radius, total free energy from high temperatures to low temperatures during the solidification of alloy system are determined for four pressure values. The structural development and phase transformation are also determined from the radial distribution function (RDF). In particular, the effect of pressure on the crystal kinetics and the melting point of the system have been examined and achieved the results that the melting point of the alloy increases with increasing pressure and that the process of homogenous nucleation formation and the calculations are consistent with the classical nucleation theory.