Molecular Dynamics Simulation of Dilute Solutions of MeO and MeF_2 in the CaO-CaF_2 System




    • UTOCHKIN Yuri i.
    • Department of Electrometallurgy of Steel and Ferroalloys, Moscow Steel and Alloys Institute


Models of oxide–fluorides CaO–CaF<sub>2</sub> with additions of MeO and MeF<sub>2</sub> were constructed and investigated by molecular dynamics method at 1873 K. It was found out that the CaO–CaF<sub>2</sub> system is close to the ideal solution. Structure of oxide–fluorides is topologically dense, total coordination number for Ca<sup>2+</sup> ions changes from 5.2 to 6.8. The Ca–Me–O–F system (Me=Mg, Fe, Sr and Ba) was simulated by replacement of a few Ca<sup>2+</sup> ions by the same number of Me<sup>2+</sup> ions. Activity coefficients of MeO and MeF<sub>2</sub> solutes in the CaO–CaF<sub>2</sub> system were calculated and discussed in terms of basicity (acidity) of the solution. Analysis of MeO and MeF<sub>2</sub> activity coefficients in the CaO–CaF<sub>2</sub> system showed that with respect to MeO oxides, the CaO–CaF<sub>2</sub> system could be considered as a basic solution for CaO mole fraction above 0.8–0.9. At lower CaO concentration the CaO–CaF<sub>2</sub> system behaves as an acidic solution. With respect to MeF<sub>2</sub> solutes, the CaO–CaF<sub>2</sub> system may be regarded as a basic solution at about all compositions except the vicinity of pure CaF<sub>2</sub>.


  • ISIJ international  

    ISIJ international 38(7), 673-679, 1998-07-15 

    The Iron and Steel Institute of Japan

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