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New interatomic potential parameters for molecular dynamics simulations of rare-earth (RE = La, Y, Lu, Sc) aluminosilicate glass structures: exploration of RE3+ field-strength effects
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
2013 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 15, no 36, 15041-15055 p.Article in journal (Refereed) Published
Abstract [en]

Sets of self-consistent oxygen-rare earth (RE = La, Y, Lu, Sc) interatomic potential parameters are derived using a force-matching procedure and utilized in molecular dynamics (MD) simulations for exploring the structures of RE2O3-Al2O3-SiO2 glasses that feature a fixed molar ratio n(Al)/n(Si) = 1 but variable RE contents. The structures of RE aluminosilicate (AS) glasses depend markedly on the RE3+ cation field strength (CFS) over both short and intermediate length-scales. We explore these dependencies for glasses incorporating the cations La3+, Y3+, Lu3+ and Sc3+, whose CFSs increase due to the concomitant shrinkage of the ionic radii: R-La > R-Y > R-Lu > R-Sc. This trend is mirrored in decreasing average RE3+ coordination numbers ((Z) over bar (RE)) from (Z) over bar (La) = 6.4 to (Z) over bar (Sc) = 5.4 in the MD-derived data. However, overall the effects from RE3+ CFS elevations on the local glass structures are most pronounced in the O and {Al-[4], Al-[5], Al-[6]} speciations. The former display minor but growing populations of O-[0] (free oxygen ion) and O-[3] (oxygen tricluster) moieties. The abundance of AlO5 polyhedra increases significantly from approximate to 10% in La-based glasses to approximate to 30% in their Sc counterparts at the expense of the overall dominating AlO4 tetrahedra, whereas the amounts of AlO6 groups remain <5% throughout. We also discuss the Si-[4]/Al-[p] (p = 4, 5, 6) intermixing and the nature of their oxygen bridges, where the degree of edge-sharing increases together with the RE3+ CFS.

Place, publisher, year, edition, pages
2013. Vol. 15, no 36, 15041-15055 p.
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:su:diva-94060DOI: 10.1039/c3cp51726hISI: 000323520600025OAI: oai:DiVA.org:su-94060DiVA: diva2:651049
Note

AuthorCount:3;

Available from: 2013-09-24 Created: 2013-09-24 Last updated: 2017-12-06Bibliographically approved

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