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Compressibility of ...
Compressibility of 2M1 muscovite-phlogopite series minerals
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- Hernández-Laguna, Alfonso (author)
- Instituto Andaluz de Ciencias de la Tierra (CSIC-UGR), Granada, Spain
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- Pérez del Valle, Carlos (author)
- DCM and ISTerre, Université Grenoble Alps, France
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- Hernández-Haro, Noemí (author)
- Departament de Química, Universitat de les Illes Balears, Palma de Mallorca, Spain
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- Ortega-Castro, Joaquín (author)
- Departament de Química, Universitat de les Illes Balears, Palma de Mallorca, Spain
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- Muñoz-Santiburcio, Daniel (author)
- Instituto Andaluz de Ciencias de la Tierra (CSIC-UGR), Granada, Spain; CIC nanoGUNE, San Sebastián, Spain
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- Vidal, Isaac (author)
- Apoyo a la Docencia - Centro de Servicios de Informática y Redes de Comunicaciones, Universidad de Granada, Granada, Spain; Grupo de Modelización y Diseño Molecular, Departamento de Química Orgánica, Facultad de Ciencias, Universidad de Granada, Granada, Spain
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- Sánchez-Navas, Antonio (author)
- Instituto Andaluz de Ciencias de la Tierra (CSIC-UGR), Granada, Spain; Departamento de Mineralogía y Petrología, Facultad de Ciencias, Universidad de Granada, Granada, Spain
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- Escamilla-Roa, Elizabeth (author)
- Luleå tekniska universitet,Rymdteknik,Instituto Andaluz de Ciencias de la Tierra (CSIC-UGR), Granada, Spain
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- Sainz-Díaz, Claro Ignacio (author)
- Instituto Andaluz de Ciencias de la Tierra (CSIC-UGR), Av. de las Palmeras 4, 18100 Armilla, Granada, Spain
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(creator_code:org_t)
- 2019-11-12
- 2019
- English.
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In: Journal of Molecular Modeling. - : Springer. - 1610-2940 .- 0948-5023. ; 25:11
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
Close
- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Maskinteknik -- Rymd- och flygteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Mechanical Engineering -- Aerospace Engineering (hsv//eng)
Keyword
- Muscovite-phlogopite series minerals
- DFT calculations
- Incompressibility moduli
- Mixing free energy
- Solvus
- Gap of solubility
- Atmosfärsvetenskap
- Atmospheric Science
Publication and Content Type
- ref (subject category)
- art (subject category)
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