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LiF-NaF-KF體系的相圖計算

Phase diagram calculations of the LiF-NaF-KF system

  • 摘要: 基于CALPHAD技術首先評估了LiF-NaF和LiF-KF兩個二元熔鹽體系,液相和端際固溶體Halite相均采用Redlich-Kister多項式置換熔體模型描述,模型參數的優化選取實驗相平衡數據和熱化學數據以及本文根據第一性原理預測的數據.結合文獻中已報道的NaF-KF體系的熱力學參數,用Muggianu模型擴展至LiF-NaF-KF三元體系,根據三元共晶點的實驗數據調整三元交互參數.最終的相圖計算結果與絕大部分實驗數據和第一原理計算數據吻合較好,由此獲得了一套自洽且可靠的熱力學參數,其能夠準確描述LiF-NaF-KF體系的相平衡與熱力學性質.

     

    Abstract: The LiF-NaF and LiF-KF binary molten salt systems were assessed initially based upon the CALPHAD approach. The liquid and solid solution Halite phases were thermodynamically modeled by the substitutional solution model with Redlich-Kister polynomial terms. The model parameters were optimized by selected experimental phase equilibria information,thermochemical data,and present predicted data from the first-principles calculation. Whereafter,the thermodynamic database of the LiF-NaF-KF ternary system was established from the present assessed LiF-NaF and LiF-KF systems combined with the reported NaF-KF system through the Muggianu model with ternary interacting parameters optimized by the measured ternary eutectic point. It is demonstrated that the calculated results are well consistent with most of the experimental data and predicted data,which shows that the present thermodynamic parameters are credible and self-consistent and can allow accurate description of the phase equilibria and thermodynamic properties.

     

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