基于FORTRAN的Ca-Fe-Si-O体系logf(O_2)-loga(SiO_2)相图的计算  

Calculation of logf(O_2)-loga(SiO_2) phase diagram of the Ca-Fe-Si-O system based on FORTRAN

作　　者：史训立[1] 张琳[1] 胡家文[2] 

机构地区：[1]石家庄经济学院数理学院,河北石家庄050031 [2]石家庄经济学院资源学院,河北石家庄050031

出　　处：《计算机与应用化学》2013年第4期443-446,共4页Computers and Applied Chemistry

基　　金：河北省自然科学基金项目(D2012403010);国家自然科学基金项目(41172118,90914010)

摘　　要：以Ca-Fe-Si-O体系多相组合的logf(O_2)-loga(SiO_2)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(O_2)和loga(SiO_2)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。Taking the log/（O2）-loga（SiO2） phase diagram of a multi-phase assemblage in the Ca-Fe-Si-O system as example, this article introduces the approach for phase diagram calculation and the realization of the corresponding program design based on FORTRAN language. At first, determine the invariant and univariant assemblages according to Gibbs phase rule, and balance all univariant reactions according to the chemography of the system. Then, calculate the Gibbs free energy of every phase （or component as a participant） according to the models and relevant parameters in literature, as well as the corresponding log]（O2） and loga（SiO2） values of every reaction equilibrium line at given temperature and pressure. Then, judge the metastable phase relations by Schreinemakers＇ rules and then exclude the metastable invariants and the metastable parts of all univariant reaction lines. The last section briefly discusses the influence of temperature and pressure on phase equilibria and the algorithm and matters needing attention when a new phase is added to the system.

关 键 词：相图 介稳 多体系 Schreinemakers规则 

分 类 号：O624.4[理学—有机化学]