Improvements to the two-phase sandwich method for calculating the melting points of pure metals

Abstract

: The thermophysical properties of metal alloys are often investigated via molecular dynamics (MD) simulations. An exact and reliable estimation of the thermophysical parameters from the MD data requires a properly and carefully elaborated methodology. In this paper, an improved two-phase sandwich method for the determination of the metal melting temperature is proposed, based on the solid-liquid equilibrium theory. The new method was successfully implemented using the LAMMPS software and the C++11 Standard Libraries and then applied to aluminum and copper systems. The results show that the proposed procedure allows more precise calculations of the melting temperature than the widely used one-phase boundary methods.