Sökning: onr:"swepub:oai:DiVA.org:ltu-76539" >
Compressibility of ...
Compressibility of 2M1 muscovite-phlogopite series minerals
-
- Hernández-Laguna, Alfonso (författare)
- Instituto Andaluz de Ciencias de la Tierra (CSIC-UGR), Granada, Spain
-
- Pérez del Valle, Carlos (författare)
- DCM and ISTerre, Université Grenoble Alps, France
-
- Hernández-Haro, Noemí (författare)
- Departament de Química, Universitat de les Illes Balears, Palma de Mallorca, Spain
-
visa fler...
-
- Ortega-Castro, Joaquín (författare)
- Departament de Química, Universitat de les Illes Balears, Palma de Mallorca, Spain
-
- Muñoz-Santiburcio, Daniel (författare)
- Instituto Andaluz de Ciencias de la Tierra (CSIC-UGR), Granada, Spain; CIC nanoGUNE, San Sebastián, Spain
-
- Vidal, Isaac (författare)
- 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
-
- Sánchez-Navas, Antonio (författare)
- Instituto Andaluz de Ciencias de la Tierra (CSIC-UGR), Granada, Spain; Departamento de Mineralogía y Petrología, Facultad de Ciencias, Universidad de Granada, Granada, Spain
-
- Escamilla-Roa, Elizabeth (författare)
- Luleå tekniska universitet,Rymdteknik,Instituto Andaluz de Ciencias de la Tierra (CSIC-UGR), Granada, Spain
-
- Sainz-Díaz, Claro Ignacio (författare)
- Instituto Andaluz de Ciencias de la Tierra (CSIC-UGR), Av. de las Palmeras 4, 18100 Armilla, Granada, Spain
-
visa färre...
-
(creator_code:org_t)
- 2019-11-12
- 2019
- Engelska.
-
Ingår i: Journal of Molecular Modeling. - : Springer. - 1610-2940 .- 0948-5023. ; 25:11
- Relaterad länk:
-
https://urn.kb.se/re...
-
visa fler...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- 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)
Nyckelord
- Muscovite-phlogopite series minerals
- DFT calculations
- Incompressibility moduli
- Mixing free energy
- Solvus
- Gap of solubility
- Atmosfärsvetenskap
- Atmospheric Science
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas