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dc.contributor.authorRakhmatullin, A.en
dc.contributor.authorŠimko, F.en
dc.contributor.authorZanghi, D.en
dc.contributor.authorNetriová, Z.en
dc.contributor.authorPolovov, I. B.en
dc.contributor.authorDimiev, A.en
dc.contributor.authorMaksimtsev, K. V.en
dc.contributor.authorBessada, C.en
dc.contributor.authorKorenko, M.en
dc.date.accessioned2025-02-25T10:47:04Z-
dc.date.available2025-02-25T10:47:04Z-
dc.date.issued2024-
dc.identifier.citationRakhmatullin, A., Šimko, F., Zanghi, D., Netriová, Z., Polovov, I., Dimiev, A., Maksimtsev, K., Bessada, C., & Korenko, M. (2024). Structural correlation and chemistry of molten NaF–ScF3 with dissolved metal aluminium: TG/DTA, XRD, NMR and molecular dynamics simulations. Rare Metals, 43(7), 3356-3369. https://doi.org/10.1007/s12598-024-02690-0apa_pure
dc.identifier.issn1001-0521-
dc.identifier.issn1867-7185-
dc.identifier.otherFinal2
dc.identifier.otherAll Open Access; Hybrid Gold Open Access3
dc.identifier.otherhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85191150598&doi=10.1007%2fs12598-024-02690-0&partnerID=40&md5=988ef4aac988101fd170faec22921ce11
dc.identifier.otherhttps://link.springer.com/content/pdf/10.1007/s12598-024-02690-0.pdfpdf
dc.identifier.urihttp://elar.urfu.ru/handle/10995/141485-
dc.description.abstractFor the first time, the mechanism of metal aluminum dissolution in NaF–ScF3 eutectic melts and the chemical interaction between the constituents of this mixture have been thoroughly studied by a combination of differential thermal analysis (DTA), high temperature and solid-state nuclear magnetic resonance (NMR), and X-ray diffraction (XRD) coupled with the molecular dynamic simulations. The formation of an insoluble Al3Sc alloy in molten (NaF–ScF3)eut system was proven, and the chemical mechanism of this aluminothermic Al3Sc alloy production was elucidated. Corresponding ex situ examinations bring to light the formation of NaScF4 and solid solution of Na3(Al,Sc)F6 in cooled bath. The molecular dynamics calculations of the bath allow us to construct the structural model and to predict viscosity, density and electrical conductivity of the reagent melt to help to optimize the conditions of the alloy synthesis. Graphical abstract: (Figure presented.) © The Author(s) 2024.en
dc.description.sponsorshipMinistry of Education, Science, Research and Sport; European Regional Development Fund, ERDFen
dc.description.sponsorshipFunding text 1: Open access funding provided by The Ministry of Education, Science, Research and Sport of the Slovak Republic in cooperation with Centre for Scientific and Technical Information of the Slovak Republic. ; Funding text 2: For DFT calculations, we thank the \"Centre de Calcul Scientifique en region Centre\" (Orleans, France). Financial supports from the IR INFRANALYTICS FR2054, from Slovak grant agency (VEGA 2/0046/22), and ITMS project (with code 313021T081) supported by Research and Innovation Operational program funded by the ERDF, for conducting the research are gratefully acknowledged. AD acknowledges the Kazan Federal University Strategic Academic Leadership Program\u00BB (Priority-2030). The authors also thank to Dr. F. Vivet for fruitful discussions.en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.publisherSpringeren
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.rightscc-byother
dc.sourceRare Metals2
dc.sourceRare Metalsen
dc.subjectALLOYen
dc.subjectMOLECULAR DYNAMICSen
dc.subjectMOLTEN SALTSen
dc.subjectNMRen
dc.subjectSCANDIUMen
dc.subjectALUMINUMen
dc.subjectALUMINUM ALLOYSen
dc.subjectALUMINUM COMPOUNDSen
dc.subjectBINARY ALLOYSen
dc.subjectDIFFERENTIAL THERMAL ANALYSISen
dc.subjectNUCLEAR MAGNETIC RESONANCEen
dc.subjectSCANDIUMen
dc.subjectSCANDIUM ALLOYSen
dc.subjectSODIUM COMPOUNDSen
dc.subjectX RAY DIFFRACTIONen
dc.subjectALUMINIUM DISSOLUTIONen
dc.subjectCHEMICAL INTERACTIONSen
dc.subjectDIFFERENTIAL-THERMAL ANALYSISen
dc.subjectDISSOLVED METALSen
dc.subjectDYNAMICS SIMULATIONen
dc.subjectEUTECTIC MELTen
dc.subjectMOLTEN SALTen
dc.subjectSTRUCTURAL CHEMISTRYen
dc.subjectSTRUCTURAL CORRELATIONen
dc.subjectX- RAY DIFFRACTIONSen
dc.subjectMOLECULAR DYNAMICSen
dc.titleStructural correlation and chemistry of molten NaF–ScF3 with dissolved metal aluminium: TG/DTA, XRD, NMR and molecular dynamics simulationsen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
dc.identifier.doi10.1007/s12598-024-02690-0-
dc.identifier.scopus85191150598-
local.contributor.employeeRakhmatullin A., Conditions Extrêmes et Materiaux: Haute Température et Irradiation, CEMHTI, UPR 3079 -CNRS Univ Orleans, Orléans, 45071, Franceen
local.contributor.employeeŠimko F., Department of Molten Systems, Institute of Inorganic Chemistry, Slovak Academy of Sciences, Bratislava, 845 36, Slovakia, Centre of Excellence for Advanced Materials Application - CEMEA, Slovak Academy of Sciences, Bratislava, 845 11, Slovakiaen
local.contributor.employeeZanghi D., Conditions Extrêmes et Materiaux: Haute Température et Irradiation, CEMHTI, UPR 3079 -CNRS Univ Orleans, Orléans, 45071, Franceen
local.contributor.employeeNetriová Z., Department of Molten Systems, Institute of Inorganic Chemistry, Slovak Academy of Sciences, Bratislava, 845 36, Slovakiaen
local.contributor.employeePolovov I.B., Department of Rare Metals and Nanomaterials, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002, Russian Federationen
local.contributor.employeeDimiev A., Alexander Butlerov Institute of Chemistry, Kazan Federal University, Kazan, 420008, Russian Federationen
local.contributor.employeeMaksimtsev K.V., Department of Rare Metals and Nanomaterials, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002, Russian Federationen
local.contributor.employeeBessada C., Conditions Extrêmes et Materiaux: Haute Température et Irradiation, CEMHTI, UPR 3079 -CNRS Univ Orleans, Orléans, 45071, Franceen
local.contributor.employeeKorenko M., Department of Molten Systems, Institute of Inorganic Chemistry, Slovak Academy of Sciences, Bratislava, 845 36, Slovakia, Centre of Excellence for Advanced Materials Application - CEMEA, Slovak Academy of Sciences, Bratislava, 845 11, Slovakiaen
local.description.firstpage3356
local.description.lastpage3369
local.issue7-
local.volume43-
dc.identifier.wos001207680100002-
local.contributor.departmentConditions Extrêmes et Materiaux: Haute Température et Irradiation, CEMHTI, UPR 3079 -CNRS Univ Orleans, Orléans, 45071, Franceen
local.contributor.departmentDepartment of Molten Systems, Institute of Inorganic Chemistry, Slovak Academy of Sciences, Bratislava, 845 36, Slovakiaen
local.contributor.departmentCentre of Excellence for Advanced Materials Application - CEMEA, Slovak Academy of Sciences, Bratislava, 845 11, Slovakiaen
local.contributor.departmentDepartment of Rare Metals and Nanomaterials, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002, Russian Federationen
local.contributor.departmentAlexander Butlerov Institute of Chemistry, Kazan Federal University, Kazan, 420008, Russian Federationen
local.identifier.pure58169533-
local.identifier.eid2-s2.0-85191150598-
local.fund.rsfMinistry of Education and Science of the Russian Federation, Minobrnauka; Ural Federal University, UrFU
local.fund.rsfOpen Access funding enabled and organized by Projekt DEAL. The analysis was supported by the Ministry of Science and Higher Education of the Russian Federation within the “Priority – 2030” Development Program of the Ural Federal University; the experimental data were provided by Yekaterinburg Medical Research Center for Prophylaxis and Health Protection in Industrial Workers.
local.identifier.wosWOS:001207680100002-
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