Abstract
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.
基金项目
For DFT calculations,we thank the"Centre de Calcul Scientifique en region Centre"(Orleans,France)()
IR INFRANALYTICS FR2054,from Slovak grant agency(VEGA 2/0046/22)
ITMS project(with code 313021T081)
NETL
NSTL
万方数据