| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Drewitt, James W. E.
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (12/12 displayed)
- 2022Boron incorporation in silicate melt
- 2022The glass transition and the non-Arrhenian viscosity of carbonate meltscitations
- 2022The glass transition and the non-Arrhenian viscosity of carbonate meltscitations
- 2022Boron incorporation in silicate melt:pressure-induced coordination changes and implications for B isotope fractionation
- 2021Structure of levitated Si-Ge melts studied by high-energy x-ray diffraction in combination with reverse Monte Carlo simulationscitations
- 2019Configurational constraints on glass formation in the liquid calcium aluminate systemcitations
- 2017Structure of rare-earth chalcogenide glasses by neutron and x-ray diffractioncitations
- 2016Neutron diffraction of calcium aluminosilicate glasses and meltscitations
- 2013Structure of (FexCa1-xO)(y)(SiO2)(1-y) liquids and glasses from high-energy x-ray diffractioncitations
- 2013Fragile glass - formers reveal their structural secrets
- 2013Structure of (FexCa1-xO)(y)(SiO2)(1-y) liquids and glasses from high-energy x-ray diffraction:Implications for the structure of natural basaltic magmascitations
- 2011Application of time resolved x-ray diffraction to study the solidification of glass-forming melts
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article
Configurational constraints on glass formation in the liquid calcium aluminate system
Abstract
We report new time-resolved synchrotron x-ray diffraction (SXRD) measurements to track structural transformations in calcium-aluminate (CaO)x(Al2O3)1−x liquids during glass formation, and review recent progress<br/>in neutron diffraction with isotope substitution (NDIS) experiments, combined with aspherical ion model molecular dynamics (AIM-MD) simulations, to identify the atomic-scale configurational constraints on glass-forming ability. The time-resolved measurements reveal substantial changes in ordering on short- and intermediate-range occurring during supercooling. In the equimolar composition x = 0.5 (CA), the liquid undergoes a remarkable structural re-organisation on vitrification as over coordinated AlO5 polyhedra and oxygen triclusters breakdown to form a network of predominantly corner-shared AlO4 tetrahedra. This is accompanied by the formation of branched chains of edge- and face-sharing Ca-centred CaOy polyhedra contributing to cationic ordering on intermediate length scales. The Ca-rich end-member of the glass-forming system x = 0.75 (C3A) is largely composed of AlO4 tetrahedra, but ∼ 10 % unconnected AlO4 monomers and Al2O7 dimers are present, representing a threshold after which the glass can no longer support the formation of an infinitely connected network. Overall, the AIM-MD simulations are in excellent agreement with the SXRD and NDIS experiments suggesting an accurate potential model. However, small discrepancies between the simulated glass structures and experimental measurements are apparent indicating a small degree of liquid-like ordering persists in the simulated glass trajectories. This may be due to the short simulation time-scales which are unrepresentative of the viscous kinetic processes involved in supercooling and glass formation. One approach to improve future models could be the integration of rare event sampling techniques into MD simulation codes to massively extend equilibration time-scales and more accurately model vitrification and structural configurations in real glass systems.