首页|Structural correlation and chemistry of molten NaF-ScF3 with dissolved metal aluminium:TG/DTA,XRD,NMR and molecular dynamics simulations

Structural correlation and chemistry of molten NaF-ScF3 with dissolved metal aluminium:TG/DTA,XRD,NMR and molecular dynamics simulations

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For the first time,the mechanism of metal alu-minum 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 alu-minothermic Al3Sc alloy production was elucidated.Corre-sponding 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.

ScandiumAlloyMolten saltsNMRMolecular dynamics

Aydar Rakhmatullin、Franti?ek ?imko、Didier Zanghi、Zuzana Netriová、Ilya B.Polovov、Ayrat Dimiev、Konstantin V.Maksimtsev、Catherine Bessada、Michal Korenko

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Conditions Extrêmes et Materiaux:Haute Température et Irradiation,CEMHTI,UPR 3079-CNRS Univ Orleans,45071 Orléans,France

Department of Molten Systems,Institute of Inorganic Chemistry,Slovak Academy of Sciences,845 36 Bratislava,Slovakia

Centre of Excellence for Advanced Materials Application-CEMEA,Slovak Academy of Sciences,845 11 Bratislava,Slovakia

Department of Rare Metals and Nanomaterials,Institute of Physics and Technology,Ural Federal University,620002 Ekaterinburg,Russia

Alexander Butlerov Institute of Chemistry,Kazan Federal University,420008 Kazan,Russia

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For DFT calculations,we thank the"Centre de Calcul Scientifique en region Centre"(Orleans,France)IR INFRANALYTICS FR2054,from Slovak grant agencyITMS project

VEGA 2/0046/22with code 313021T081

2024

10.1007/s12598-024-02690-0

稀有金属(英文版)
中国有色金属学会

稀有金属(英文版)

CSTPCDEI
影响因子：0.801
ISSN：1001-0521
年,卷(期)：2024.43(7)