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The thermodynamic properties for the CaO-CaF 2 , BaO-CaO and BaO-CaF 2 systems were calculated by molecular dynamics (MD) simulation using the simple Born-Mayer-Huggins type potential model. The interatomic potential parameters were determined by fitting the thermodynamic properties of pure CaO, BaO and CaF 2 . The calculated thermodynamic properties for CaO, BaO and CaF 2 were in good agreement with measured results, and the superionic conductivity on the solid-solid phase transition of CaF 2 has also been successfully assessed by MD simulation. The ΔH M , ΔS M and ΔG M for each binary system were calculated based on the thermodynamie parameters obtained by MD simulation and thermodynamic solution model. The calculated enthalpy interaction parameters for the BaO-CaF 2 system represented the possibility of formation of the compounds such as BaO.CaF 2 in the BaO-CaF 2 system. The calculated phase diagrams for the CaO-CaF 2 and BaO-CaO systems were in good agreement with experimentally measured and CALPHAD method results. The calculated eutectic points for the CaO-CaF 2 and BaO-CaO systems were about 20mol% CaO at 1650K and about 20 mol% CaO at 2050 K, respectively. The BaO-CaF 2 system has also been estimated the liquidus lines in the CaF 2 -rich and BaO-rich region by MD simulation.

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Calculation of Thermodynamic Properties and Phase Diagrams for the CaO-CaF&lt;SUB&gt;2&lt;/SUB&gt;, BaO-CaO and BaO-CaF&lt;SUB&gt;2&lt;/SUB&gt; Systems by Molecular Dynamics Simulation