| 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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Ispas, Simona
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (31/31 displayed)
- 2024Exploring the atomic scale surface properties of alkali silicate glasses
- 2023Surface properties of alkali silicate glasses: Influence of the modifierscitations
- 2023Surface properties of alkali silicate glasses: Influence of the modifierscitations
- 2023Influence of the alkali modifier on the surface properties of silicate glasses
- 2022Electronic and vibrational properties of the surface of silica and sodium silicate glasses
- 2022Origin of the non-linear elastic behavior of silicate glassescitations
- 2021First-principles study of the surface of silica and sodium silicate glassescitations
- 2021New interaction potentials for alkaline earth silicate and borate glassescitations
- 2020New interaction potentials for borate glasses with mixed network formerscitations
- 2020Structure and vibrational properties of sodium silicate glass surfacescitations
- 2019Vibrational signatures of the main structural units in silicate glasses: a first principles study
- 2019New interaction potentials for alkali and alkaline-earth aluminosilicate glassescitations
- 2018Fracture of sodium-silicate glasses: Insights from atomistic computer simulations
- 2018Developing interaction potentials for modelling oxide glasses
- 2017Developing empirical potentials from ab initio simulations for modelling silicate glasses
- 2017Ab initio modelling of multicomponent borosilicate glasses
- 2017Ab-Initio modeling of vibrational spectra of silicate glasses and decomposition into principal structural components.
- 2017Raman spectra of indented pristine and irradiated sodium borosilicate glassescitations
- 2016Nanoindentation of the pristine and irradiated forms of a sodium borosilicate glass: Insights from molecular dynamics simulationscitations
- 2016Density effects on the structure of irradiated sodium borosilicate glass: A molecular dynamics studycitations
- 2015First-principles study of a sodium borosilicate glass-former. I. The liquid statecitations
- 2015Deformation of sodium borosilicate glasses under load using Molecular Dynamics simulations
- 2015Behavior of sodium borosilicate glasses under compression using molecular dynamicscitations
- 2015First-principles modelling of complex silicate glasses
- 2015First-principles study of a sodium borosilicate glass-former. II. The glass statecitations
- 2014First-principles modelling of silicate glasses: interplay between structural and vibrational properties
- 2014Atomistic modelling of complex borosilicate glasses
- 2013On the arrangement of sodium atoms around structural units and vibrational properties of a sodium borosilicate glass
- 2012First principles simulations of borosilicate glasses: interplay structure, electronic and vibrational properties
- 2011Insight into sodium silicate glass structural organization by multinuclear NMR combined with first-principles calculationscitations
- 2010Water solubility in calcium aluminosilicate glasses investigated by first principles techniquescitations
Places of action
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article
Surface properties of alkali silicate glasses: Influence of the modifiers
Abstract
<jats:p>Using large-scale molecular dynamics simulations, we investigate the surface properties of lithium, sodium, and potassium silicate glasses containing 25 mol % of alkali oxide. The comparison of two types of surfaces, a melt-formed surface (MS) and a fracture surface (FS), demonstrates that the influence of the alkali modifier on the surface properties depends strongly on the nature of the surface. The FS exhibits a monotonic increase of modifier concentration with increasing alkali size while the MS shows a saturation of alkali concentration when going from Na to K glasses, indicating the presence of competing mechanisms that influence the properties of a MS. For the FS, we find that larger alkali ions reduce the concentration of under-coordinated Si atoms and increase the fraction of two-membered rings, implying an enhanced chemical reactivity of the surface. For both types of surfaces, the roughness is found to increase with alkali size, with the effect being more pronounced for the FS than for the MS. The height–height correlation functions of the surfaces show a scaling behavior that is independent of the alkali species considered: The ones for the MS are compatible with the prediction of the frozen capillary wave theory while the ones for the FS show a logarithmic growth, i.e., on the nanoscale these surfaces are not self-affine fractals. The influence of the modifier on the surface properties are rationalized in terms of the interplay between multiple factors involving the size of the ions, bond strength, and charge balance on the surface.</jats:p>