Abstract To resolve the lack of Gibbs free energy and enthalpy thermodynamic data for multicomponent minerals, the concepts of cage and cage effect along with a split-combination estimation method are proposed in this paper. A ternary or greater complex oxide is completely split into free simple oxides, and then the oxides are combined stepwise by preliminary combination and advanced combination according to the principle of maximum energy change. A major cage forms in the preliminary combination, and the complex oxide reforms in advanced combinations by shared cage combination and/or invaded cage combination. Based on only the relative data of simple and binary oxides, the energy change in advanced combination can be estimated through cage effects, and the total energy change from simple oxides to the complex oxide can thus be obtained as the total of the energy changes for all of the individual steps. Compared with the thermodynamic data available for 60 minerals reported in references, the average relative errors of the estimated values are 0.33% and 0.39% for Gfo and Hfo, respectively. Therefore, the split-combination method seems to give reliable results for most cases, and it might be used to predict the standard Gibbs free energy and enthalpy of multicomponent minerals when those are unavailable.

中文翻译：

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一种估计多组分矿物热力学性质（Go 和 Ho）的拆分组合方法

摘要 为解决多组分矿物吉布斯自由能和热力学热力学数据缺乏的问题，提出笼笼效应的概念以及分裂组合估计方法。三元以上的复合氧化物完全分裂成游离的简单氧化物，然后按照能量变化最大的原理，通过初步结合和高级结合逐步结合。在初步组合中形成一个主要的笼子，复杂的氧化物通过共享笼子组合和/或侵入笼子组合在高级组合中重新形成。仅基于简单和二元氧化物的相对数据，可以通过笼效应估计高级组合的能量变化，因此，从简单氧化物到复杂氧化物的总能量变化可以作为所有单独步骤的总能量变化而获得。与参考文献报道的 60 种矿物的热力学数据相比，Gfo 和 Hfo 估计值的平均相对误差分别为 0.33% 和 0.39%。因此，拆分组合方法似乎在大多数情况下都能提供可靠的结果，并且在无法获得多组分矿物的标准吉布斯自由能和焓时，它可能会被用于预测。