Compressibility of 2M 1 muscovite-phlogopite series minerals

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...

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Bibliographic Details
Published in:Journal of molecular modeling 2019-11, Vol.25 (11), p.1-16
Main Authors: Hernández-Laguna, Alfonso, Pérez del Valle, Carlos, Hernández-Haro, Noemí, Ortega-Castro, Joaquín, Muñoz-Santiburcio, Daniel, Vidal, Isaac, Sánchez-Navas, Antonio, Escamilla-Roa, Elizabeth, Sainz-Díaz, Claro Ignacio
Format: Article
Language:English
Subjects:
Aluminum
Composition
Compressibility
Gibbs free energy
Minerals
Muscovite
Silicates
Solubility
Substitutes
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Summary: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.
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-019-4218-x