Network former mixing effects in ion-conducting lithium borotellurite glasses: Structure/property correlations in the system (Li2O) [2(TeO2) (B2O3)1−]1−

Oliveira, Marcos de; Oliveira, Jeferson Sousa; Kundu, Sudipta; Machado, Norma Maria Pereira; Rodrigues, Ana Cândida Martins; Eckert, Hellmut

doi:10.1016/j.jnoncrysol.2017.11.052

Cited by 12 publications

(3 citation statements)

References 32 publications

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“…Due to the amorphous character of the glasses they cannot be simulated using a single set of principal tensor components. Instead, the static 125 Te NMR spectra for the glasses could be simulated using statistical distributions of CSA powder patterns (see Figure b), subject to independent Gaussian distributions, using a previously described simulation procedure. , The simulation parameters are shown in Table , where δ ii ( i = 1, 2, or 3) are the central values of the principal CSA tensor component distribution and χ ii are the widths of the assumed Gaussian distribution of the δ ii parameters. Even so, a careful inspection of the compositional evolution of these spectra suggests that they contain contributions from multiple sites.…”

Section: Results Data Analysis and Interpretationmentioning

confidence: 99%

“…As shown in previous work, the variations in the local environments observed in compositionally complex tellurite glasses result in very wide 125 Te NMR chemical shift distributions, and the resultant loss in resolution makes the use of magic angle spinning obsolete. 10,29 For this reason, recording static spectra is generally preferred, and to date, no definitive discrimination between these tellurium local environments on the basis of their 125 Te chemical shift tensor parameters is possible.…”

Section: H G S H I S a I Gmentioning

confidence: 99%

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Network Former Mixing Effects in Heavy Metal Oxide Glasses: Structural Characterization of Lead Zinc Phosphotellurite Glasses Using NMR and EPR Spectroscopies

et al. 2018

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Network former mixing effects in Yb 3+ -doped glasses in the system [(2TeO 2 ) x (P 2 O 5 ) 1−x ] 0.6 [(PbO) 0.5 -(ZnO) 0.5 ] 0.4 have been investigated using a comprehensive strategy involving complementary NMR ( 31 P, 125 Te, 207 Pb) and EPR (of Yb 3+ probe ions) spectroscopies. Phosphate local environments and connectivities are extracted from detailed 31 P MAS NMR line shape analyses with assignments to distinct P n mTe sites supported by recoupling of homonuclear spin−spin interactions (refocused-INADEQUATE experiments). These results suggest a preference for P−O−Te over P−O−P and Te−O−Te connectivities for x < 0.5, consistent with nonlinear compositional trends of glass transition temperatures. While sharing of the network modifiers PbO and ZnO between the phosphate and the tellurite networks is close to proportional, the NMR data indicate subtle deviations favoring phosphate ligation at x > 0.6, where the anionic fraction of phosphate exceeds the expected fraction (67%) based on composition. On a local scale, nonlinear trends in 207 Pb chemical shift parameters suggest the preferred formation of a ligand environment with approximately equal numbers of phosphate and tellurite ligands near x = 0.5, which persists over a wide composition range. While electron spin echo envelope modulation (ESEEM) experiments suggest that the overall elemental distribution appears to be homogeneous on a 1 nm distance scale, the EPR lineshapes suggest significant changes (and possibly inhomogeneous distributions) of the local Yb 3+ environments.

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Section: Results Data Analysis and Interpretationmentioning

confidence: 99%

Section: H G S H I S a I Gmentioning

confidence: 99%

Network Former Mixing Effects in Heavy Metal Oxide Glasses: Structural Characterization of Lead Zinc Phosphotellurite Glasses Using NMR and EPR Spectroscopies

et al. 2018

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“…In contrast, those for the LB glasses were estimated from a fitting curve based on the experimental data found in INTERGLAD, 45 as shown in Figure S2 of SI. The original references of the data are [51, 53, 61, 73, 79, 83, 85, 97–128, 129–138].…”

Section: Methodsmentioning

confidence: 99%

Development of a force field for modeling lithium borosilicate glasses

Urata

Miyajima

Kayaba

et al. 2022

Int J of Appl Glass Sci

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A force field (FF) with a Buckingham function was developed for modeling lithium borosilicate (LBS) glasses using molecular dynamics (MD) simulations. The parameter set of the FF for two-body interaction between Li and O (Li-O) was optimized to reproduce both theoretically calculated force and energy using the density functional theory (DFT) and experimental properties, such as density and mechanical moduli. Bayesian optimization based on a machinelearning technique was employed to efficiently find the best parameter set in a wide parameter space. The accuracy of the MD simulation using the optimized FF of Li-O together with the previously reported FFs for Si-O, B-O, and O-O pairs was examined by comparing with experimentally measured boron coordination numbers (𝑁 𝐵 ) in a variety of LBS glasses. Consequently, it was found that the combination of the FFs is not accurate enough to reproduce the boron coordination change with varying glass compositions. Therefore, the parameter set of the B-O pair was extended to be composition-dependent to reproduce the experimental data on the N 𝐵 . It was confirmed that the empirical parameter correction as a function of 𝐾 = [SiO 2 ]/[B 2 O 3 ] and 𝑅 = [Li 2 O]/[B 2 O 3 ] ratios enables modeling LBS glass consistently with experimental NMR data.

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Structural, elastic, and optical properties of holmium–ytterbium-doped borotellurite glass for possible applications in optical fiber sensing

Mazlan,

Winie,

Sazali

et al. 2024

Appl. Phys. A

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Network former mixing effects in ion-conducting lithium borotellurite glasses: Structure/property correlations in the system (Li2O) [2(TeO2) (B2O3)1−]1−

Cited by 12 publications

References 32 publications

Network Former Mixing Effects in Heavy Metal Oxide Glasses: Structural Characterization of Lead Zinc Phosphotellurite Glasses Using NMR and EPR Spectroscopies

Network Former Mixing Effects in Heavy Metal Oxide Glasses: Structural Characterization of Lead Zinc Phosphotellurite Glasses Using NMR and EPR Spectroscopies

Development of a force field for modeling lithium borosilicate glasses

Structural, elastic, and optical properties of holmium–ytterbium-doped borotellurite glass for possible applications in optical fiber sensing

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