CAJ | 학술논문

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Li3 CrF6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。
채용상도계산( CALPHAD)기술대LiF-CrF3체계진행료상도적우화계산。대액상분별채용치환용체모형여체합물모형진행묘술，중간화합물Li3 CrF6칙채용준화학계량비화합물모형묘술。모형삼수적우화선취실험상평형수거급제일성원리예측적수거，우화결과표명，체합물모형비치환용체모형경능준학지묘술액상적실험상평형수거。
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.