| 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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Sørensen, Søren Strandskov
Aalborg University
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (18/18 displayed)
- 2024Continuous structure modification of metal-organic framework glasses via halide salts
- 2024Thermal conductivity in modified sodium silicate glasses is governed by modal phase changescitations
- 2024Explaining an anomalous pressure dependence of shear modulus in germanate glasses based on Reverse Monte Carlo modelling
- 2024Explaining an anomalous pressure dependence of shear modulus in germanate glasses based on Reverse Monte Carlo modelling
- 2024Alcohols as modifiers in metal−bis(acetamide) hybrid coordination network glasses
- 2024History matters for glass structure and mechanical properties
- 2023Role of Zn in aluminosilicate glasses used as supplementary cementitious materialscitations
- 2023Deciphering the hierarchical structure of phosphate glasses using persistent homology with optimized input radiicitations
- 2022Thermal conduction in a densified oxide glasscitations
- 2022Thermal conduction in a densified oxide glass:Insights from lattice dynamicscitations
- 2021Thermal conductivity of densified borosilicate glassescitations
- 2021Toughening of soda-lime-silica glass by nanoscale phase separation: Molecular dynamics studycitations
- 2020Heat conduction in oxide glasses: Balancing diffusons and propagons by network rigiditycitations
- 2020Heat conduction in oxide glasses: Balancing diffusons and propagons by network rigiditycitations
- 2020Fracture toughness of a metal–organic framework glasscitations
- 2019Boron anomaly in the thermal conductivity of lithium borate glassescitations
- 2019Statistical Mechanical Approach to Predict the Structure Evolution in Borosilicate Glasses
- 2019Predicting Composition-Structure Relations in Alkali Borosilicate Glasses Using Statistical Mechanicscitations
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article
Deciphering the hierarchical structure of phosphate glasses using persistent homology with optimized input radii
Abstract
The first sharp diffraction peak (FSDP) in the reciprocal-space structure factor S(Q) of glasses has been associated with their medium-range order (MRO) structure, but the real-space origin remains debated. While some progress has been made in the case of silicate and borate glasses, the MRO structure of phosphate glasses has not been studied in detail. Here, we apply persistent homology (PH), a topological data analysis method, to extract the MRO features and deconvolute the FSDP of zinc phosphate glasses. To this end, the oxygen, phosphorus, and zinc atoms in the atomic configurations of the glasses are regarded as vertices weighted by initial atom radii for PH computation before decomposing their contributions to the FSDP. To determine the vertex weights, we vary the oxygen (O) radius systematically and set the radii of zinc (Zn) and phosphorus (P) atoms based on the positions of the first peak in the O-Zn and O-P partial radial distribution functions. These configurations with varying atom radii are used as inputs for PH computation, allowing us to assess the contributions of the different ring structures to the MRO. In turn, this comparison between the computed and measured S(Q) gives rise to an optimized oxygen radius for the best agreement. The optimized vertex weight (oxygen radius) is found to have a physical meaning based on the covalent and ionic bonding characters. Finally, using the optimized atom radii, we are able to decompose the hierarchical structural contributions to the FSDP.