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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
Stockholms universitet, Naturvetenskapliga fakulteten, Institutionen för material- och miljökemi (MMK).
Stockholms universitet, Naturvetenskapliga fakulteten, Institutionen för material- och miljökemi (MMK).
Stockholms universitet, Naturvetenskapliga fakulteten, Institutionen för material- och miljökemi (MMK).ORCID-id: 0000-0001-9409-2601
2013 (engelsk)Inngår i: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 15, nr 36, s. 15041-15055Artikkel i tidsskrift (Fagfellevurdert) 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.

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2013. Vol. 15, nr 36, s. 15041-15055
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URN: urn:nbn:se:su:diva-94060DOI: 10.1039/c3cp51726hISI: 000323520600025OAI: oai:DiVA.org:su-94060DiVA, id: diva2:651049
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Tilgjengelig fra: 2013-09-24 Laget: 2013-09-24 Sist oppdatert: 2019-12-03bibliografisk kontrollert

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