LiF-CrF_3二元系的热力学模拟  

Thermodynamic Modeling of the LiF-CrF_3 Binary System

作　　者：阴慧琴[1,2,3] 王坤[1,2] 刘文冠 谢雷东[1,2] 韩晗[1,2] 王文锋[1] 

机构地区：[1]中国科学院上海应用物理研究所,上海201800 [2]中国科学院核辐射与核能技术重点实验室,上海201800 [3]中国科学院大学,北京100049

出　　处：《高等学校化学学报》2014年第12期2668-2673,共6页Chemical Journal of Chinese Universities

基　　金：中国科学院战略性先导科技专项项目(批准号:XD02002400)资助~~

摘　　要：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.

关 键 词：相图计算 氟化锂-氟化铬 第一性原理 

分 类 号：O645[理学—物理化学] O614[理学—化学]