Molecular dynamics simulation of thermodynamic and structural properties of silicate glass: Effect of the alkali oxide modifiers
| العنوان: | Molecular dynamics simulation of thermodynamic and structural properties of silicate glass: Effect of the alkali oxide modifiers |
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| المؤلفون: | Said Ouaskit, Yann Vaills, El mehdi Achhal, Hicham Jabraoui, Jean-Luc Garden, Abdellatif Hasnaoui |
| المساهمون: | Thermique Elaboration Matériaux Applications (ThEMA), Institut Néel (NEEL), Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Université d'Orléans (UO), Conditions Extrêmes et Matériaux : Haute Température et Irradiation (CEMHTI), Université d'Orléans (UO)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
| المصدر: | Journal of Non-Crystalline Solids Journal of Non-Crystalline Solids, Elsevier, 2016, 448, pp.16-26. ⟨10.1016/j.jnoncrysol.2016.06.030⟩ |
| بيانات النشر: | HAL CCSD, 2016. |
| سنة النشر: | 2016 |
| مصطلحات موضوعية: | Materials science, Potassium, Oxide, Mineralogy, Thermodynamics, chemistry.chemical_element, 02 engineering and technology, Mole fraction, 01 natural sciences, Molecular dynamics, chemistry.chemical_compound, 0103 physical sciences, Materials Chemistry, ComputingMilieux_MISCELLANEOUS, 010302 applied physics, [PHYS]Physics [physics], Depolymerization, Transition temperature, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Alkali metal, Electronic, Optical and Magnetic Materials, chemistry, Ceramics and Composites, 0210 nano-technology, Glass transition |
| الوصف: | Molecular dynamics simulation was applied to elucidate the effect of adding alkali oxides (M 2 O) X (SiO 2 ) (1 − X) with M = (Na, Li or K) into silicate glass matrix. We are interested in the study of this effect particularly on structural and thermodynamic properties of the material. Some interesting results were obtained given a new insight on the bridging process and its reliability to the observed depolymerization phenomena affecting the existing Si O network and depending on both the kind of the alkali modifier and its molar fraction. We observed that the thermodynamic properties are influenced by these structural modifications. Indeed, the glass transition temperature T g has been found to decrease as the molar fraction of modifier increases depending strongly on the alkali modifier kind. On the other hand, we extracted the fictive temperature from the calculated total energy of the system and determined the glass transition by studying the variation of the fictive temperature as a function of the conventional one using different cooling and heating rates. |
| اللغة: | English |
| تدمد: | 0022-3093 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7816a942245feee8457895886c9e378f https://hal.archives-ouvertes.fr/hal-01963006 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi.dedup.....7816a942245feee8457895886c9e378f |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 00223093 |
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