The computation of equilibrium assemblage diagrams with Theriak/Domino software
The computation of equilibrium assemblage diagrams with Theriak/Domino software
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DOI：
10.2138/am.2010.3354
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发表时间：
2010-07-01
影响因子：
3.1
通讯作者：
Petrakakis, Konstantin
中科院分区：
文献类型：
--
作者：
de Capitani, Christian;Petrakakis, Konstantin
本文所称的“平衡集合图”是指严格基于吉布斯自由能最小化预测的集合的图。Theriak/Domino软件使用独特的扫描和簿记算法，可以完全自动计算各种图表：相图、伪二元、伪三元、等值线、模态量、单相的摩尔性质或整体岩石性质如总Δ G、固体体积，等的速度和易用性，使热力学建模访问任何学生的地球科学，并提供了一个强大的工具，检查热力学数据库的一致性，开发新的解决方案模型，计划实验工作，并了解自然系统。本文所描述的例子证明了该软件的能力，但也显示了计算平衡组装图的有用性和局限性。大多数插图使用的是东Lepontine Alps的变岩（TN 205）。这些应用包括复杂图解的解释、矿物反应、Al含量对平衡组合的影响、白色云母中每个分子式单元的Si的解释、理解石榴石生长、脱水和等温压缩的一些特征、AFM图解的概念的拓宽、平衡组合图解信息与热压法的结合以及与不同数据库产生的结果的比较。平衡装配图并不总是提供直接的答案，但大多数情况下激发进一步的思考。
In this paper, the term "equilibrium assemblage diagrams" refers to diagrams strictly based on assemblages predicted by Gibbs free energy minimization. The presented Theriak/Domino software uses a unique algorithm of scanning and bookkeeping, which allows to compute completely and automatically a great variety of diagrams: phase diagrams, pseudo-binary, pseudo-ternary, isopleths, modal amounts, molar properties of single phases or bulk-rock properties like total Delta G, volume of solids, etc. The speed and easiness of use makes thermodynamic modeling accessible to any student of Earth sciences and offers a powerful tool to check the consistency of thermodynamic databases, develop new solution models, plan experimental work, and to understand natural systems. The examples described in this paper demonstrate the capacity of the software, but also to show the usefulness and limitations of computed equilibrium assemblage diagrams. For most illustrations, a metapelite (TN205) from the eastern Lepontine Alps is used. The applications include the interpretation of complex diagrams, mineral reactions, the effect of Al content on the equilibrium assemblages, the interpretation of Si per formula unit in white mica, understanding some features of garnet growth, dehydration and isothermal compressibility, a broadening of the concept of AFM diagrams, combining equilibrium assemblage diagram information with thermobarometry, and comparing the results produced with different databases. Equilibrium assemblage diagrams do not always provide straightforward answers, but mostly stimulate further thought.