Email this article Computer simulation of the structure of multicomponent oxide-fluoride melts
- Authors: Gelchinski B.R.1, Dyul'dina E.V.2, Selivanov V.N.2, Leontiev L.I.1
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Affiliations:
- Institute of Metallurgy, Ural Branch of the Russian Academy of Sciences
- Nosov Magnitogorsk state technical university
- Issue: Vol 485, No 2 (2019)
- Pages: 186-189
- Section: Physical chemistry
- URL: https://journals.eco-vector.com/0869-5652/article/view/12843
- DOI: https://doi.org/10.31857/S0869-56524852186-189
- ID: 12843
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Abstract
Based on the experimental data on the density, the molecular dynamics simulation of multicomponent oxidefluoride melts was first carried out in the ionic bond model approximation: SiO2-CaO-Al2O3-MgO-CaF2- Na2O-K2O-FeO. The results are discussed and compared with the experimental and calculated data. An increased diffusion mobility of fluorine ions as well as ions of alkali metals in comparison with other elements has been revealed. It is shown that the computer model allows obtaining adequate information about the structure of the melt of a certain chemical composition, as well as a fairly realistic picture of the atomic structure of the slag melt, which, according to the main parameters, agrees well with the data of the diffraction experiment.
About the authors
B. R. Gelchinski
Institute of Metallurgy, Ural Branch of the Russian Academy of Sciences
Author for correspondence.
Email: brg47@list.ru
Russian Federation, Yekaterinburg
E. V. Dyul'dina
Nosov Magnitogorsk state technical university
Email: brg47@list.ru
Russian Federation, Magnitogorsk
V. N. Selivanov
Nosov Magnitogorsk state technical university
Email: brg47@list.ru
Russian Federation, Magnitogorsk
L. I. Leontiev
Institute of Metallurgy, Ural Branch of the Russian Academy of Sciences
Email: brg47@list.ru
academician of the RAS
Russian Federation, YekaterinburgReferences
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