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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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Atila, Achraf
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2024Brittleness of metallic glasses dictated by their state at the fragile-to-strong transition temperature
- 2024Atomistic origins of deformation-induced structural anisotropy in metaphosphate glasses and its influence on mechanical properties
- 2024Predicting Grain Boundary Segregation in Magnesium Alloys: An Atomistically Informed Machine Learning Approach
- 2024The origin of phase separation in binary aluminosilicate glasses
- 2024Pressure-driven homogenization of lithium disilicate glassescitations
- 2023Influence of Structure and Topology on the Deformation Behavior and Fracture of Oxide Glasses ; Einfluss von Struktur und Topologie auf das Verformungsverhalten und den Bruch von Oxidgläsern
- 2023The origin of deformation induced topological anisotropy in silica glasscitations
- 2023The boson peak in silicate glasses: insight from molecular dynamicscitations
- 2023Thermally activated nature of synchro-Shockley dislocations in Laves phasescitations
- 2023Unveiling the mechanisms of motion of synchro-Shockley dislocations in Laves phasescitations
- 2022Atomistic insights into the mixed-alkali effect in phosphosilicate glassescitations
Places of action
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document
Atomistic insights into the mixed-alkali effect in phosphosilicate glasses
Abstract
Oxide glasses have proven useful as bioactive materials, owing to their fast degradation kinetics and tunable properties. Hence, in recent years tailoring the properties of bioactive glasses through compositional design have become the subject of widespread interest for their use in medical application, e.g., tissue regeneration. Understanding the mixed alkali effect (MAE) in oxide glasses is of fundamental importance for tailoring the glass compositions to control the mobility of ions and, therefore, the glass properties that depend on it, such as ion release, glass transition temperature, and ionic conductivity. However, most of the previously designed bioactive glasses were based on trial-and-error, which is due to the complex glass structure that is non-trivial to analyse and, thus, the lack of a clear picture of the glass structure at short- and medium-range order. Accordingly, we use molecular dynamics simulations to study whether using the MAE can control the bioactivity and properties of 45S5 glass and its structural origins. We showed that the network connectivity, a structural parameter often used to access the bioactivity of silicate glasses, does not change with Na substitution with Li or K. On the contrary, the elastic moduli showed a strong dependence on the type of the modifier as they increased with increasing mean field strength. Similarly, the mobility of the glass elements was significantly affected by the type of modifier used to substitute Na. The change of the properties is further discussed and explained using changes at the short- and mediumrange structure by giving evidence of previous experimental findings. Finally, we highlight the origin of the non-existence of the MAE, the effect of the modifier on the bioactivity of the glasses, the importance of dynamical descriptors in predicting the bioactivity of oxide glasses, and we provide the necessary insights, at the atomic scale, needed for further development of bioactive glasses.