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Compressibility of 2M 1 muscovite-phlogopite series minerals

AuthorsHernández Laguna, Alfonso ; Pérez del Valle, C.; Hernández Haro, Noemí; Ortega-Castro, Joaquín; Muñoz Santiburcio, Daniel; Vidal, Isaac; Sánchez-Navas, Antonio; Escamilla-Roa, E. ; Sainz-Díaz, C. Ignacio
Issue Date12-Nov-2019
CitationJournal of Molecular Modeling 25: 341 (2019)
AbstractMuscovite (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.
Publisher version (URL)http://dx.doi.org/10.1007/s00894-019-4218-x
Identifiersdoi: 10.1007/s00894-019-4218-x
issn: 1610-2940
Appears in Collections:(IACT) Artículos
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