Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations
نویسندگان
چکیده
منابع مشابه
Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: a finite size effects study.
We study a calcium aluminosilicate glass of composition (SiO(2))(0.67)-(Al(2)O(3))(0.12)-(CaO)(0.21) by means of molecular-dynamics simulations, using a potential made of two-body and three-body interactions. In order to prepare small samples that can subsequently be studied by first principles, the finite size effects on the liquid dynamics and on the glass structural properties are investigat...
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We study a calcium aluminosilicate glass of composition (SiO2)0.60(Al2O3)0.10(CaO)0.30 by means of molecular dynamics. To this end, we conduct parallel simulations, following a consistent methodology, but using three different potentials. Structural and elastic properties are analyzed and compared to available experimental data. This allows assessing the respective abilities of the potentials t...
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Molecular dynamics simulation was explored to investigate the change of structure of calcium aluminosilicate slags with varying Al2O3/ SiO2 ratios at a fixed CaO content. In practice the results of the study are relevant to the significant changes in slag structure caused by the changes in chemical composition during continuous casting of steels containing high amounts of dissolved aluminum. It...
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We present O MAS NMR data for crystalline calcium dialuminate (grossite), CaAl4O7 and monoaluminate, CaAl2O4. The first of these contains an oxygen tricluster site and serves as a model compound for sites of this type in aluminosilicate glasses. Tricluster site NMR parameters are distinct from those of bridging O atoms (Al-O-Al), allowing partial resolution in triple quantum MAS NMR spectra. Su...
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Structure factors for Ca (x/2)Al xSi 1-xO (2) glasses (x = 0,0.25,0. 5,0.67) extended to a wave vector of magnitude Q = 40 A (-1) have been obtained by high-energy x-ray diffraction. For the first time, it is possible to resolve the contributions of Si-O, Al-O, and Ca-O coordination polyhedra to the experimental atomic pair distribution functions. It has been found that the connectivity of Si/A...
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ژورنال
عنوان ژورنال: Scientific Reports
سال: 2021
ISSN: 2045-2322
DOI: 10.1038/s41598-021-88686-7