CAJ | 학술논문

基于CALPHAD技术首先评估了LiF-NaF和LiF-KF两个二元熔盐体系，液相和端际固溶体Halite相均采用Redlich-Kister多项式置换熔体模型描述，模型参数的优化选取实验相平衡数据和热化学数据以及本文根据第一性原理预测的数据。结合文献中已报道的NaF-KF体系的热力学参数，用Muggianu模型扩展至LiF-NaF-KF三元体系，根据三元共晶点的实验数据调整三元交互参数。最终的相图计算结果与绝大部分实验数据和第一原理计算数据吻合较好，由此获得了一套自洽且可靠的热力学参数，其能够准确描述LiF-NaF-KF体系的相平衡与热力学性质。
기우CALPHAD기술수선평고료LiF-NaF화LiF-KF량개이원용염체계，액상화단제고용체Halite상균채용Redlich-Kister다항식치환용체모형묘술，모형삼수적우화선취실험상평형수거화열화학수거이급본문근거제일성원리예측적수거。결합문헌중이보도적NaF-KF체계적열역학삼수，용Muggianu모형확전지LiF-NaF-KF삼원체계，근거삼원공정점적실험수거조정삼원교호삼수。최종적상도계산결과여절대부분실험수거화제일원리계산수거문합교호，유차획득료일투자흡차가고적열역학삼수，기능구준학묘술LiF-NaF-KF체계적상평형여열역학성질。
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 poly-nomial 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 sys-tem 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 calcu-lated results are well consistent with most of the experimental data and predicted data, which shows that the present thermodynamic pa-rameters are credible and self-consistent and can allow accurate description of the phase equilibria and thermodynamic properties.