| 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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Maezono, Ryo
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (3/3 displayed)
- 2024Thermal decomposition of oxygen‐containing Ta3N5${rm {Ta}}_3{rm {N}}_5$citations
- 2022Ab initio molecular dynamics simulation of structural and elastic properties of SiO<sub>2</sub>–P<sub>2</sub>O<sub>5</sub>–Al<sub>2</sub>O<sub>3</sub>–Na<sub>2</sub>O glasscitations
- 2022Electronic and magnetic properties of pure and Cu doped non-polar ZnO (10 1¯0) surfacescitations
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article
Ab initio molecular dynamics simulation of structural and elastic properties of SiO<sub>2</sub>–P<sub>2</sub>O<sub>5</sub>–Al<sub>2</sub>O<sub>3</sub>–Na<sub>2</sub>O glass
Abstract
<jats:title>Abstract</jats:title><jats:p>The effects of P<jats:sub>2</jats:sub>O<jats:sub>5</jats:sub> content on the structural and mechanical properties of phosphoaluminosilicate glasses were studied using ab initio molecular dynamics simulations. Structural simulations involving the partial radial distribution functions, angle distributions, and proportions of bridging oxygen and nonbridging oxygen species were performed. The results indicated that an increase in the phosphorus content disordered the distributions of the bond length and bond angle. At low phosphorus contents (P<jats:sub>2</jats:sub>O<jats:sub>5</jats:sub> < 5.17 mol%), phosphorus captured sodium ions in the Si–O<jats:sub>NBO</jats:sub>–Na linkage and formed a P–O<jats:sub>NBO</jats:sub>–Na linkage, completing the silicate network. With P<jats:sub>2</jats:sub>O<jats:sub>5</jats:sub> contents ranging from 5.17 mol% to 8.62 mol%, PO<jats:sub>4</jats:sub> units existed in the glass network in the form of Si–O<jats:sub>BO</jats:sub>–P and Al–O<jats:sub>BO</jats:sub>–P linkages. At higher phosphorus contents (18.97 mol% < P<jats:sub>2</jats:sub>O<jats:sub>5</jats:sub> < 50.00 mol%), silicate glass network transformed into a phosphate glass network, the negative charge generated by AlO<jats:sub>4</jats:sub> units was compensated by Al–O<jats:sub>BO</jats:sub>–P linkage. In particular, the generation mechanisms of oxygen triclusters and five‐coordinate aluminum as well as their evolutions were elaborated. Regarding the mechanical properties, atomic bonding strength was examined to analyze the intrinsic nature of the elastic modulus in phosphoaluminosilicate glass. The results indicated that P‐O bonding strength significantly contributed to the elastic modulus.</jats:p>