Thermodynamics of solid Sn and PbSn liquid mixtures using molecular dynamics simulations

We present a new set of modified embedded-atom method parameters for the PbSn system that describes many 0 K and high temperature properties including melting point, elastic constants, and enthalpy of mixing for solid and liquid PbSn alloys in agreement with experiments. Then, we calculate the phase diagram of the Sn-rich side of PbSn alloys utilizing a hybrid Molecular Dynamics/Monte Carlo simulation that agrees with experimental solidus and liquidus curves as well as stability of α-Sn and β-Sn. In addition, we present structure factors of PbSn 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 PbSn liquid mixtures are maximum at Pb-0.6Sn concentration.