ACl-CeCl_3(A=Li,Na,K,Cs)体系表面张力的计算

Evaluation of Surface Tension of ACl-CeCl_3(A=Li,Na,K,Cs)

对二元系NaCl-CeCl_3进行了热力学优化,得到一套能够合理描述该体系的热力学参数,计算出的相图及其他热力学数据与实验值吻合良好。由CALPHAD方法得到了热力学数据库,并结合Butler方程对含稀土金属氯化盐的熔盐体系表面张力的计算模型进行了修正,计算了ACl-CeCl_3(A=Li,Na,K,Cs)体系的表面张力。结果显示,描述体系表面相和体相吉布斯能关系的模型参数β与体系类别密切相关,对于本文所计算的熔盐体系,β值随碱金属离子半径的增大而增大。本文还探讨了熔盐体系中表面相与体相组分之间的关系。

The thermodynamic optimization of NaCl-CeCl_3 has been carried out through CALPHAD method,and a set of reliable parameters has been obtained to describe this system.The calculated phase diagram and other thermodynamic properties have a good agreement with experimental data.Based on Butler＇s equation and thermodynamic database established by CALPHAD method,the model for surface tensions of molten chlorides containing rare earths has been modified and the surface tensions of MCl-CeCl_3（M=Li,Na,K,Cs） have been calculated.The results show that the model parameter β which describes the relationship between the Gibbs energies of bulk and surface phase is closely related to the molten salt systems.The value of β increases with the ionic radius of alkali metal in the molten salt mixtures in question.The relationship between the composition of bulk and surface phase in these mixtures has also been investigated in this work.