Abstract
Aluminosilicate (AS) glasses incorporating trivalent cations of rare-earth (RE) elements exhibit a significant structural disorder and manifest building blocks incommensurate with conventional glass structure models. We present a comprehensive experimental and computational study of the O speciations in RE2O3–Al2O3–SiO2 glasses with RE = {La3+, Y3+, Lu3+, Sc3+}, where the cations are ordered according to increasing field-strength. The coexisting 17O[p]–Sip–mAlm moieties were quantified by magic-angle-spinning (MAS) 17O nuclear magnetic resonance (NMR) experiments and atomistic molecular dynamics (MD) simulations. Experimental 17O quadrupolar products (CQη) and isotropic chemical shifts (δiso) agreed well with predictions from density functional theory with the projector augmented wave (PAW) and gauge including PAW approaches, respectively. We highlight an observed strong influence of both {δiso, CQη} NMR parameters on the average number of 17O[p]–RE3+ contacts (q) and establish simple correlations betwee...
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.