Thermodynamic properties of Li, Pb and Li17Pb83 with molecular dynamics simulations

In this work, new EAM potentials for Li, Pb and Li–Pb alloy have been constructed. Based on these potentials, the structural, thermodynamic and diffusion properties of Li, Pb and Li17Pb83 have been studied with molecular dynamics simulations. The calculated radial distribution functions and static structure factors agree well with previous reported data. The partial radial distribution functions indicate that liquid Li17Pb83 shows a hetero-coordination tendency and the partial Bhatia–Thornton structure factor SCC(q)SCC(q) suggests the concentration fluctuation in Li17Pb83 is not large. As comparing to the self-diffusion coefficients, the component diffusion coefficients are much smaller for Li atoms, and almost the same for Pb atoms. Density, enthalpy, capacity, melting point, latent heat of fusion and surface tension are also in reasonable agreement with the literature data within the experimental error.

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