Be-Cr二元体系热力学优化

Thermodynamics optimization of the Be-Cr binary system

  • 摘要: 在评估现有文献实验相图数据的基础上,采用Calphad技术优化和计算了Be-Cr二元合金体系平衡相图.液相和端际固溶体相采用替换式溶体溶液模型,化学计量比中间化合物CrBe2和CrBe12采用Neumann-Kopp规则描述它们的热力学函数.利用优化所得的热力学参数计算相图,结果能很好地解释大部分实验数据.本工作还采用Miedema模型估算了中间化合物CrBe2和CrBe12的摩尔生成焓,并与热力学计算值比较,所得结果符合良好.

     

    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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