Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: S.A. Etesami, M.I. Baskes, M. Laradji, and E. Asadi (2018), "Thermodynamics of solid Sn and Pb-Sn liquid mixtures using molecular dynamics simulations", Acta Materialia161, 320-330. DOI: 10.1016/j.actamat.2018.09.036.
Abstract: We present a new set of modified embedded-atom method parameters for the Pb-Sn system that describes many 0 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 α-Sn and β-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.
Notes: Update 2018-09-28: Reference information updated.
See Computed Properties Notes: This file was sent by S. A. Etesami (University of Memphis) on 17 September 2018 and posted with his permission. Update 2018-09-28: files renamed at the request of the authors. Old names were library.PbSn.meam and PbSn.meam File(s):