Thermodynamic modeling of the Mn–Si–O system

IF 1.2 4区地球科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Physics and Chemistry of Minerals Pub Date : 2024-12-27 DOI:10.1007/s00269-024-01302-8

D. A. de Abreu, O. Fabrichnaya

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Abstract

In this study, the thermodynamic parameters of the Mn–Si–O system were re-evaluated using the CALPHAD approach. Available experimental data on phase equilibria were taken into account and thermodynamic properties such as heat capacity, standard entropy and standard enthalpy were reproduced within uncertainties. Three ternary compounds are found to be stable in the Mn–Si–O system: rhodonite (MnSiO\(_3\)), braunite (Mn\(_7\)SiO\(_{12}\)) and tephroite (Mn\(_2\)SiO\(_4\)). Braunite was modeled by CEF, while tephroite and rhodonite were modeled as stoichiometric compounds. Two-sublattice partially ionic liquid model was used to describe the liquid phase. The braunite phase exhibits a homogeneity range and can dissolve Mn\(_2\)O\(_3\) in some extension. Phase diagrams for the MnO–SiO\(_2\) system in the presence of metallic Mn and the MnO\(_x\)–SiO\(_2\) system in air were calculated and showed good agreement with existing literature data. The thermodynamic parameters were evaluated to describe the experimental data over the entire compositional range of the system.

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来源期刊

Physics and Chemistry of Minerals 地学-材料科学：综合

CiteScore

2.90

自引率

14.30%

发文量

审稿时长

3 months

期刊介绍： Physics and Chemistry of Minerals is an international journal devoted to publishing articles and short communications of physical or chemical studies on minerals or solids related to minerals. The aim of the journal is to support competent interdisciplinary work in mineralogy and physics or chemistry. Particular emphasis is placed on applications of modern techniques or new theories and models to interpret atomic structures and physical or chemical properties of minerals. Some subjects of interest are: -Relationships between atomic structure and crystalline state (structures of various states, crystal energies, crystal growth, thermodynamic studies, phase transformations, solid solution, exsolution phenomena, etc.) -General solid state spectroscopy (ultraviolet, visible, infrared, Raman, ESCA, luminescence, X-ray, electron paramagnetic resonance, nuclear magnetic resonance, gamma ray resonance, etc.) -Experimental and theoretical analysis of chemical bonding in minerals (application of crystal field, molecular orbital, band theories, etc.) -Physical properties (magnetic, mechanical, electric, optical, thermodynamic, etc.) -Relations between thermal expansion, compressibility, elastic constants, and fundamental properties of atomic structure, particularly as applied to geophysical problems -Electron microscopy in support of physical and chemical studies -Computational methods in the study of the structure and properties of minerals -Mineral surfaces (experimental methods, structure and properties)