Investigation of alumino-silicate glasses by coupling experiments and simulations: Part I - Structures
| Autor: | S. Peuget, J.M. Delaye, F. Lodesani, A. Le Gac, S. Macaluso, Frédéric Angeli, Thibault Charpentier |
|---|---|
| Přispěvatelé: | Département de recherche sur les technologies pour l'enrichissement, le démantèlement et les déchets (DE2D), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Laboratoire Structure et Dynamique par Résonance Magnétique (LCF) (LSDRM), Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M) (NIMBE UMR 3685), Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Département de recherche sur les Procédés et Matériaux pour les Environnements complexes (DPME), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Alumino-silicate glasses 02 engineering and technology Molecular dynamics 01 natural sciences symbols.namesake NMR Raman structure Aluminosilicate Raman band 0103 physical sciences Materials Chemistry Coupling (piping) 010302 applied physics Nuclear magnetic resonance spectroscopy [CHIM.MATE]Chemical Sciences/Material chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 3. Good health Electronic Optical and Magnetic Materials Chemical physics [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] Ceramics and Composites symbols Gradual increase 0210 nano-technology Raman spectroscopy |
| Zdroj: | Journal of Non-Crystalline Solids Journal of Non-Crystalline Solids, Elsevier, 2021, 567, pp.120936. ⟨10.1016/j.jnoncrysol.2021.120936⟩ Journal of Non-Crystalline Solids, 2020, 567, pp.120936. ⟨10.1016/j.jnoncrysol.2021.120936⟩ |
| ISSN: | 0022-3093 |
| Popis: | International audience; A set of alumino-silicate glasses with SiO2-Al2O3-Na2O-CaO compositions was investigated using Raman and NMR spectroscopy techniques and by classical molecular dynamics, in order to study the structural modifications which occur when CaO progressively replaces Na2O and when Al2O3 progressively replaces SiO2. The effect of a gradual increase in the Al2O3 content was also studied. Al was always 4 coordinated for all the compositions studied, including the peraluminous glasses. An increase in the number of Al-O-Al bonds was found when the Al2O3 or CaO content increases. The study confirmed that AlO4 groupings are preferentially compensated by Na rather than by Ca, and that there are non-bridging oxygens surrounded by mixed environments containing both Na and Ca. Combining the information given by the Raman and NMR spectroscopy results enabled the attribution of the Raman band at 570cm-1 to the Si-O-Si bonds. It confirmed that the band at 510cm-1 can be attributed to the Si-O-Al bonds, while that at 985cm-1 can be attributed to the Q4-Al entities. Lastly, it was demonstrated that the classical molecular dynamics potentials of Deng et al., specifically developed for this type of glasses, permit the reproduction of a large number of the experimental results quantitatively or sometimes simply qualitatively. |
| Databáze: | OpenAIRE |
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