Compressibility of 2M1 muscovite-phlogopite series mineralsShow others and affiliations
2019 (English)In: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 25, no 11, article id 341Article in journal (Refereed) Published
Abstract [en]
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.
Place, publisher, year, edition, pages
Springer, 2019. Vol. 25, no 11, article id 341
Keywords [en]
Muscovite-phlogopite series minerals, DFT calculations, Incompressibility moduli, Mixing free energy, Solvus, Gap of solubility
National Category
Materials Chemistry Aerospace Engineering
Research subject
Atmospheric Science
Identifiers
URN: urn:nbn:se:ltu:diva-76539DOI: 10.1007/s00894-019-4218-xISI: 000497664100002PubMedID: 31713686Scopus ID: 2-s2.0-85074813291OAI: oai:DiVA.org:ltu-76539DiVA, id: diva2:1366264
Conference
44th International Congress of Theoretical Chemists of Latin Expression (QUITEL), OCT 08-12, 2018, Santiago, CHILE
Note
Konferensartikel i tidskrift
2019-10-282019-10-282023-09-08Bibliographically approved