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

Kamil Rybacki, Szymon Winczewski, Valeriy Pleechystyy, Jarosław Rybicki
2019 Computational Methods in Science and Technology  
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
more » ... oftware 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 onephase boundary methods.
doi:10.12921/cmst.2019.0000018 fatcat:c3lsf4otxbaqvbrvgznoihnd2y