铝的低温电解质体系基础研究之一：MCl—M3AlF6（M=Na,K）二元…

将双亚晶格模型应用于含络离子的铝电解质体系中，基于ＣＡＬＰＨＡＤ技术利用ＰＡＲＲＯＴ优化程序块对ＭＣｌ－Ｍ３ＡｌＦ６（Ｍ＝Ｎａ，Ｋ）伪二元系相图进行优化计算，得到了热力学数据自洽一致的结果，并对结果进行了分析讨论。     

基于FORTRAN的Ca-Fe-Si-O体系logf（O2）-loga（SiO2）相图的计算

以Ca-Fe-Si-O体系多相组合的logf（O₂）-loga（SiO₂）相图为例介绍了一种相图计算方法及Fortran95语言编程的实现过程。首先根据Gibbs相律确定了各个单变度和无变度组合,并根据化学成分图解配平化学反应方程式。然后,按照文献中的模型和参数计算各种矿物相和组分的Gibbs自由能,进而在给定的温度压力下计算各条反应平衡线的logf（O₂）和loga（SiO₂）值。然后再根据Schreinemakers规则判断相图中介稳的相关系,并从计算结果中去掉单变度反应线的介稳部分和介稳的无变度点。最后讨论了温度、压力对平衡的影响和新的矿物相加入时的计算方法和注意事项。     

Thermodynamic optimization and calculation of the ErCl3–MCl (M=Li,Na,K,Rb,Cs ) systems

In this paper, the binary phase diagrams of the ErCl₃–MCl (M = Li, Na, K, Rb, Cs) systems were studied by the CALPHAD (CALculation of PHAse Diagram) approach. The modified quasi-chemical model in the pair-approximation for short-range ordering was used to describe the Gibbs energies of the liquid phase in the systems. From measured phase diagram data and experimental thermochemical properties, a series of thermodynamic functions has been optimized based on computer-assisted analysis. A discussion of thermodynamic functions for strong interaction binary systems was undertaken. The results showed that the calculated phase diagrams and optimized thermodynamic parameters are self-consistent.