A split-combination method for estimating the thermodynamic properties (Go and Ho) of multicomponent minerals
Source abstract
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.
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Research context
OpenAlex topics: Chemical Thermodynamics and Molecular Structure · High-pressure geophysics and materials · Thermal and Kinetic Analysis
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