Computer Simulation of the Structure of Multicomponent Oxide–Fluoride Melts

Autor:	L. I. Leontiev, B. R. Gel’chinskii, V. N. Selivanov, E. V. Dyul’dina
Rok vydání:	2019
Předmět:	Diffraction chemistry.chemical_compound Molecular dynamics Materials science chemistry Oxide Thermodynamics Ionic bonding Physical and Theoretical Chemistry Diffusion (business) Alkali metal Fluoride Ion
Zdroj:	Doklady Physical Chemistry. 485:43-46
ISSN:	1608-3121 0012-5016
Popis:	Based on experimental data on density, molecular dynamics simulation of multicomponent oxide–fluoride melts SiO2–CaO–Al2O3–MgO–CaF2–Na2O–K2O–FeO in the approximation of the ionic bond model has been performed for the first time. The simulation results were discussed and compared with published experimental and calculated data. The obtained model suggested that the temperature dependence of the structure of the studied melt is weak. The diffusion mobility of fluoride ions and alkali metal ions was found to exceed that of the other ions. It was shown that the computer model provides adequate information on the structure of a melt of a certain chemical composition and also gives quite a realistic pattern of the atomic structure of a molten slag, which, in main parameters, agrees well with diffraction experiment data.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ce1e6067e0b85ed1f7b94a95ba183d15 https://doi.org/10.1134/s0012501619030023 Zobrazit plný text záznamu Plný text ve formátu PDF Plný text ve formátu HTML
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