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

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 onephase boundary methods.

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Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2019).