LiF-NaF-KF体系的相图计算  

Phase diagram calculations of the LiF-NaF-KF system

作　　者：王坤[1] 程进辉 张鹏[1] 左勇[1] 谢雷东[1] 

机构地区：[1]中国科学院上海应用物理研究所,上海201800

出　　处：《北京科技大学学报》2014年第12期1666-1675,共10页Journal of University of Science and Technology Beijing

基　　金：中国科学院战略性先导科技专项资助项目(XDA02020300)

摘　　要：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RedlichKister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.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.

关 键 词：相图计算 熔盐 热力学 氟化锂 氟化钠 氟化钾 

分 类 号：O642[理学—物理化学]