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- Title
Compressibility of 2M<sub>1</sub> muscovite-phlogopite series minerals.
- 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
- Abstract
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.
- Subjects
PHLOGOPITE; COMPRESSIBILITY; MINERALS; CELL physiology; BULK modulus; SOLUBILITY
- Publication
Journal of Molecular Modeling, 2019, Vol 25, Issue 11, pN.PAG
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-019-4218-x