LiF-CrF_3二元系的热力学模拟

Thermodynamic Modeling of the LiF-CrF_3 Binary System

采用相图计算(CALPHAD)技术对LiF-CrF3体系进行了相图的优化计算.对液相分别采用置换熔体模型与缔合物模型进行描述,中间化合物Li3CrF6则采用准化学计量比化合物模型描述.模型参数的优化选取实验相平衡数据及第一性原理预测的数据,优化结果表明,缔合物模型比置换熔体模型更能准确地描述液相的实验相平衡数据.

This paper presents a comprehensive thermodynamic modeling of the LiF-CrF3 system. The inter-mediate phase Li3 CrF6 was described by the stoichiometric compounds model and a comparative treatment of liquid phase was performed with the subregular solution model and associate solution model, respectively. All the model parameters were optimized by the experimental and first-principle predicted data within the frame-work of calculation of phase diagrams（ CALPHAD） method. The final calculated results show that the asso-ciate solution model can better describe the experimental phase equilibrium data than subregular solution model in the liquid phase.