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Sc and Y Environments in Rare-Earth Aluminosilicate Glasses Unveiled by 45Sc and 89Y NMR Spectroscopy, MD Simulations, and DFT Calculations
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
(English)Manuscript (preprint) (Other academic)
National Category
Physical Chemistry
Research subject
Physical Chemistry
Identifiers
URN: urn:nbn:se:su:diva-129065OAI: oai:DiVA.org:su-129065DiVA: diva2:919451
Available from: 2016-04-13 Created: 2016-04-13 Last updated: 2016-04-29Bibliographically approved
In thesis
1. Structure of Rare-Earth Aluminosilicate Glasses Probed by Solid-State NMR Spectroscopy and Quantum Chemical Calculations
Open this publication in new window or tab >>Structure of Rare-Earth Aluminosilicate Glasses Probed by Solid-State NMR Spectroscopy and Quantum Chemical Calculations
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Aluminosilicate glasses incorporating rare earth elements feature highly beneficial physical and chemical properties, at the level beyond that accessible for compositions based on alkali and/or alkaline earth metals. Extraordinary hardness, high glass transition temperatures and indices of refraction, favorable coefficients of thermal expansion, as well as excellent chemical durability, result in many potential technological applications. However, in contrast to the systematically explored and commercially exploited aluminosilicate glasses that contain Na, K, and Ca elements, their rare earth counterparts were sparsely investigated, although exhibit several unique structural features.

This thesis explored the short- and medium-range structural organization of glasses belonging to the ternary RE2O3—Al2O3—SiO2 systems, where RE denotes one of the trivalent and diamagnetic rare earth metal ions of scandium (Sc), yttrium (Y), lanthanum (La), and lutetium (Lu). Comprehensive multinuclear solid-state nuclear magnetic resonance studies complemented with atomistic molecular dynamics computer simulations and quantum chemical calculations provided detailed insight into local environments of the glass networkforming elements (Si, Al), oxygen species, as well as the rare earth ions, thereby offering a deeper understanding of the glass structure.

Place, publisher, year, edition, pages
Stockholm: Department of Materials and Environmental Chemistry (MMK), Stockholm University, 2016
National Category
Physical Chemistry
Research subject
Physical Chemistry
Identifiers
urn:nbn:se:su:diva-129112 (URN)978-91-7649-398-4 (ISBN)
Public defence
2016-06-07, De Geersalen, Geovetenskapens hus, Svante Arrhenius väg 14, Stockholm, 14:00 (English)
Opponent
Supervisors
Note

At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 3: Manuscript. Paper 4: Manuscript.

Available from: 2016-05-13 Created: 2016-04-14 Last updated: 2016-05-18Bibliographically approved

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Jaworski, AleksanderStevensson, BaltzarEdén, Mattias
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