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Be-Cr二元體系熱力學優化

Thermodynamics optimization of the Be-Cr binary system

  • 摘要: 在評估現有文獻實驗相圖數據的基礎上,采用Calphad技術優化和計算了Be-Cr二元合金體系平衡相圖.液相和端際固溶體相采用替換式溶體溶液模型,化學計量比中間化合物CrBe2和CrBe12采用Neumann-Kopp規則描述它們的熱力學函數.利用優化所得的熱力學參數計算相圖,結果能很好地解釋大部分實驗數據.本工作還采用Miedema模型估算了中間化合物CrBe2和CrBe12的摩爾生成焓,并與熱力學計算值比較,所得結果符合良好.

     

    Abstract: Based on experimental phase diagram data in literatures, thermodynamic assessment on the Be-Cr system was carried out using the Calphad method. Liquid and terminal solution phases in the Be-Cr system were described with the substitutional solution model, and the thermodynamic functions of stoichiometric intermediate compounds CrBe2 and CrBe12 were explained by the Neumann-Kopp rule. Thermodynamic parameters obtained by optimization were used to calculate the phase diagram of the Be-Cr system and the result shows a reasonable fit to the accepted experimental data. The enthalpies of formation for CrBe2 and CrBe12 intermediate compounds were also calculated by the Miedema model, and the obtained data are well consistent with those calculated using the thermodynamic parameters.

     

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