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Compressibility of 2M1 muscovite-phlogopite series minerals
Instituto Andaluz de Ciencias de la Tierra (CSIC-UGR), Granada, Spain.
DCM and ISTerre, Université Grenoble Alps, France.
Departament de Química, Universitat de les Illes Balears, Palma de Mallorca, Spain.
Departament de Química, Universitat de les Illes Balears, Palma de Mallorca, Spain.
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2019 (English)In: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 25, no 11, article id 341Article in journal (Refereed) Published
Abstract [en]

Muscovite (Ms) and phlogopite (Phl) belong to the 2:1 dioctahedral and trioctahedral layer silicates, respectively, and are the end members of Ms-Phl series minerals. This series was studied in the 2M1 polytype and modeled by the substitution of three Mg2+ cations in the Phl octahedral sites by two Al3+ and one vacancy, increasing the substitution up to reach the Ms. The series was computationally examined at DFT level as a function of pressure to 9 GPa. Cell parameters as a function of pressure and composition, and bulk moduli as a function of the composition agrees with the existing experimental results. The mixing Gibbs free energy was calculated as a function of composition. From these data, approximated solvi were calculated at increasing pressure. A gap of solubility is found, decreasing the gap of solubility at high pressure.

Place, publisher, year, edition, pages
Springer, 2019. Vol. 25, no 11, article id 341
Keywords [en]
Muscovite-phlogopite series minerals, DFT calculations, Incompressibility moduli, Mixing free energy, Solvus, Gap of solubility
National Category
Materials Chemistry Aerospace Engineering
Research subject
Atmospheric science
Identifiers
URN: urn:nbn:se:ltu:diva-76539DOI: 10.1007/s00894-019-4218-xISI: 000497664100002PubMedID: 31713686OAI: oai:DiVA.org:ltu-76539DiVA, id: diva2:1366264
Conference
44th International Congress of Theoretical Chemists of Latin Expression (QUITEL), OCT 08-12, 2018, Santiago, CHILE
Note

Konferensartikel i tidskrift

Available from: 2019-10-28 Created: 2019-10-28 Last updated: 2019-12-09Bibliographically approved

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Escamilla-Roa, Elizabeth

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