Structural correlation and chemistry of molten NaF-ScF_(3) with dissolved metal aluminium:TG/DTA,XRD,NMR and molecular dynamics simulations  

作　　者：Aydar Rakhmatullin Frantisek Simko Didier Zanghi Zuzana Netriová Ilya BPolovov Ayrat Dimiev Konstantin V.Maksimtsev Catherine Bessada Michal Korenko 

机构地区：[1]Conditions Extrêmes et Materiaux:Haute Température et Irradiation,CEMHTI,UPR 3079-CNRS Univ Orleans,45071 Orleans,France [2]Department of Molten Systems,Institute of Inorganic Chemistry,Slovak Academy of Sciences,84536 Bratislava,Slovakia [3]Centre of Excellence for Advanced Materials Application-CEMEA,Slovak Academy of Sciences,84511Bratislava.Slovakia [4]Department of Rare Metals and Nanomaterials,Institute of Physics and Technology,Ural Federal University,Ural Federal University,620002 Ekaterinburg,Russia [5]Alexander Butlerov Institute of Chemistry,Kazan Federal University,420008Kazan,Russia

出　　处：《Rare Metals》2024年第7期3356-3369,共14页稀有金属（英文版）

基　　金：Financial supports from the IR INFRANALYTICS FR2054;from Slovak grant agency (VEGA 2/0046/22);ITMS project (with code 313021T081) supported by Research and Innovation Operational program funded by the ERDF;the Kazan Federal University Strategic Academic Leadership Program》 (Priority-2030)。

摘　　要：For the first time,the mechanism of metal aluminum dissolution in NaF-ScF_(3) 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 Al_(3)Sc alloy in molten(NaF-ScF_(3))_(eut)system was proven,and the chemical mechanism of this aluminothermic Al_(3)Sc alloy production was elucidated.Corresponding ex situ examinations bring to light the formation of NaScF_4 and solid solution of Na_(3)(Al,Sc)F_(6) 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.

关 键 词：SCANDIUM Alloy Molten salts NMR Molecular dynamics 

分 类 号：TG146.21[一般工业技术—材料科学与工程]