Blanc SIMI 8 - Blanc - SIMI 8 - Chimie du solide, colloïdes, physicochimie

DYnamics & STRucture of Alumino-Silicate melts – DyStrAS


Dynamics and structure of AluminoSilicates

Structure of Aluminosilicate Glasses and Melts

The aim of this study is to characterize the structure and dynamics of Sr- Ba- and Zn-based aluminosilicates by experimental techniques as well as numerical simulations.

After an intense period of synthesis of glasses, we have characterized experimentally:
- their macroscopic behavior (Tg, viscosity,...),
- their atomic scale structure (Raman, NMR, neutron diffraction, X-ray absorption),
- the atomic scale structure of some of their melts (neutron diffraction, X-ray absorption).
Molecular Dynamics simulation also allows us to obtain structural models and to recalculate the experimental data (NMR and diffraction).

We mainly concentrated on the SiO2-Al2O3-SrO, but have also began to synthesis compounds in the SiO2-Al2O3-ZnO et SiO2-Al2O3-BaO ternary systems.
glasses have been characterized by Raman, NMR, neutron diffraction and X(Ray absorption spectroscopies.
An important work has been done on defining the force field to be used by Molecular Dynamics simulation in those systems.
Most of the experimental data are still under analysis. The first comparison with the MD models appears to be excellent.

We will first finalize the synthesis of the compounds in the SiO2-Al2O3-ZnO et SiO2-Al2O3-BaO systems and characterize their macroscopic properties. Neutron diffraction and X-ray absorption experiments are already planned. NMR and Raman will be performed on the glasses and the very-high temperature NMR setup will be finalized.
This will allow us to compare this extensive set of data with the MD model already generated. We will then analyse the mutli-scale dynamics of those systems.

Oral presentations :
- Latapie L.L. and Neuville D.R. (2014) “Properties of glasses and melts in the SrO-Al2O3-SiO2 system”, IMA, Gauteng province of South Africa.
- Neuville D.R., Novikov A., Florian P, Hennet L. (2015) “Structure and properties of strontium aluminosilicate glasses and melts”, GOMD-DGG Joint Annual Meeting, Miami, 16-22 mai.
- Novikov A., Neuville D.R., Hennet L. (2015) “Properties and structure of SrO-Al2O3-SiO2 melts” Goldschmidt, Prague 15-20 aout.
- Florian P., Baltisberger J. H., Fayon F., Deschamps M., Sadiki N. and Grandinetti P. J., “Assessment of the SiOSi Bond Angle Distribution in Silicate Glasses: an NMR Point of View”, Annual Meeting of the International Commission on Glass, Bangkok 20-23 septembre
- Novikov A., Neuville D.R., Florian P. (2015) “Thermodynamic and rheological properties of BaO–Al2O3–SiO2 glasses and melts”, Silicate Melts Workshop, La petite Pierre, Alsace, 13-17 octobre.
- T. Charpentier, (2015), “Combining experimental and first-principles solid-state NMR : Anew tool for Structure Determination of Oxide Glasses”, PNCS XIV, 20-24 septembre, conference invitée.

Poster presentations :
- Florian P., Sukenaga S., Massiot D., Kanehashi K., Saito N. and Nakashima K. (2015), “Characterization of Bonding Preferences in Aluminosilicate Glasses using Solid-State J-based MAS NMR technics”, ENC 2015 Assilomar, 19-24 avril

Summer School presentations :
- P. Florian (2015), Ecole du GDR Verre, Fréjus
- P. Florian (2015),Workshop of the International Commission on Glass, Montpellier

If most technological glasses, glass-ceramics or geological materials have properties dependent upon their molten state, our present knowledge of the structure and dynamics of melts remains limited due to both technical difficulties and theoretical complexities. This is particularly true for aluminosilicates widely used in the glass industry (cover glass for high-end display devices, high strength material with moderate expansion for radomes, zero expansion glass-ceramics …) mainly on the ground of empirical knowledge.
The present proposal intends to undo the technological locks in the investigation of the structure and dynamics at the atomic to nanometer scale of aluminosilicate melts close to the glass transition temperature, based on the expertise that the consortium’s members already jointly developed on the study of structure of aluminosilicate glasses. In order to obtain unprecedented results, we will use cutting edge developments on experimental and modeling techniques focusing on (1) in-situ high-temperature structural & dynamical characterizations of the melts, (2) thermodynamic and rheological properties and structural investigations of new glass and melt compositions and (3) computer-based structural, dynamical & spectroscopic simulations of the melts and glasses. By investigating largely unknown SiO2-Al2O3-ZnO, -SrO, -BaO based compositions, we will provide fundamental knowledge but also some new glass, glass-ceramic or ceramic products.
Those compositions will be investigated from their glassy state to their high-temperature melt by a variety of in-situ methods ranging from atomic- (NMR, X-Ray EXAFS & XANES) to nanometer-scale (Neutron scattering, Raman spectroscopy) and macroscopic techniques (thermodynamic & rheology). Together with Molecular Dynamic simulations and ab-initio computation of spectroscopic observables, those challenging techniques will allow a comprehensive description of the melt’s structure and dynamics at different length and time scales. This synergetic approach will focus on the characterization of the very first “nucleation” step controlling the modifications taking place in the melt around the glass transition temperature and leading to vitrification, crystallization or phase separation.
This project will not only largely impact material and earth sciences but has also the potential to be applied to a wide range of material science topics. This project will hence pave the way for the emergence of new methodologies correlating structural & dynamical properties of melts and glasses.
For the avoidance of doubt, the participation and contribution of each consortium participant into this program is subject to the successful prior negotiation and signature of a consortium agreement.

Project coordination

Pierre Florian (Conditions extrêmes et matériaux : Haute Température et Irradiation)

The author of this summary is the project coordinator, who is responsible for the content of this summary. The ANR declines any responsibility as for its contents.


Corning Corning European Technology Center
CEA Saclay CEA/DSM/IRAMIS/SIS2M-Laboratoire de Structure et Dynamique par Résonance Magnétique
CEMHTI Conditions extrêmes et matériaux : Haute Température et Irradiation
IPGP Institut de Physique du Globe de Paris

Help of the ANR 524,791 euros
Beginning and duration of the scientific project: December 2013 - 48 Months

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