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A unified Na-23 NMR chemical shift correlation with structural parameters in multicomponent silicate-based glasses
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).ORCID iD: 0000-0003-3242-0205
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).ORCID iD: 0000-0001-7109-5068
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).ORCID iD: 0000-0001-9409-2601
Number of Authors: 32020 (English)In: Journal of The American Ceramic Society, ISSN 0002-7820, E-ISSN 1551-2916, Vol. 103, no 2, p. 762-767Article in journal (Refereed) Published
Abstract [en]

From a large ensemble of 34 silicate-based glasses from the borosilicate, phosphosilicate, and borophosphosilicate systems that comprise either Na as a sole glass-network modifier or when mixed with Ca, we established a good correlation between the Na-23 average isotropic chemical shift (delta over bar iso) and the average coordination number of Na and the mean Na-O distance. The latter parameters were obtained by atomistic molecular dynamics simulations. We also demonstrated that delta over bar iso is essentially independent on the precise network forming (Si, B, P) species but depends primarily on the net molar fraction of Na and Ca, thereby offering a straightforward Na-23 chemical shift prediction from the glass composition alone.

Place, publisher, year, edition, pages
2020. Vol. 103, no 2, p. 762-767
Keywords [en]
average Na coordination number, average Na-O distance, borophosphosilicate, borosilicate, local Na environments, phosphosilicate
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:su:diva-176604DOI: 10.1111/jace.16852ISI: 000493578400001OAI: oai:DiVA.org:su-176604DiVA, id: diva2:1376847
Available from: 2019-12-10 Created: 2019-12-10 Last updated: 2020-01-03Bibliographically approved

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Yu, YangStevensson, BaltzarEdén, Mattias
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