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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 phase diagram of logf (O_2) -loga (SiO_2) in multi-phase combination of Ca-Fe-Si-O system as an example, a phase diagram calculation method and the realization process of Fortran95 language programming are introduced. First, the univariate and non-deformable combinations were determined according to Gibbs’s law, and the chemical reaction equations were formulated according to the chemical compositions. The Gibbs free energies of the various mineral phases and components are then calculated according to the models and parameters in the literature to calculate the logf (O 2) and loga (SiO 2) values for each reaction equilibrium line at a given temperature and pressure. And then according to Schreinemakers rules to determine the steady phase of the phase diagram of the relationship between the phase and the results of the removal of the monotonic reaction line of the metastable portion and metastable non-steady point. Finally, the influence of temperature and pressure on the balance and the calculation method and precautions of new mineral phase addition are discussed.