Thermodynamics of solid Sn and Pb-Sn liquid mixtures using molecular dynamics simulations

We present a new set of modified embedded-atom method parameters for the Pb-Sn system that describes many O K and high temperature properties including melting point, elastic constants, and enthalpy of mixing for solid and liquid Pb-Sn alloys in agreement with experiments. Then, we calculate the phase diagram of the Sn-rich side of Pb-Sn alloys utilizing a hybrid Molecular Dynamics/Monte Carlo simulation that agrees with experimental solidus and liquidus curves as well as stability of alpha-Sn and beta-Sn. In addition, we present structure factors of Pb-Sn liquid alloys as well as temperature-dependent thermal expansion coefficients and heat capacity. Our simulations show that the ratios of the heights of the second and third peaks over the first peak for Pb-Sn liquid mixtures are maximum at Pb-0.6Sn concentration. (C) 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.