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A unified 23 Na NMR chemical shift correlation with structural parameters in multicomponent silicate‐based glasses
Author(s) -
Yu Yang,
Stevensson Baltzar,
Edén Mattias
Publication year - 2020
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.16852
Subject(s) - borosilicate glass , silicate , silicate glass , isotropy , coordination number , chemical composition , molecular dynamics , chemistry , mineralogy , analytical chemistry (journal) , materials science , ion , physics , computational chemistry , optics , organic chemistry , chromatography
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 23 Na average isotropic chemical shift ( δ ¯ 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 thatδ ¯ 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 23 Na chemical shift prediction from the glass composition alone.