The structural evolution of MgCl 2-based materials is of considerable interest due to their
current and potential applications in numerous technologies, such as electrolyte in …

First principle molecular dynamics (FPMD) simulations coupled with experimental
measurements are used to investigate the thermophysical parameters, microstructures, and …

The molten mixtures of alkali metal fluorides and aluminum fluoride are applied as
aluminum electrolytes or brazing fluxes. However, the presence of Al 2 F 7− in such molten …

Abstract Ternary NaCl-KCl-NaF eutectic salt is a promising thermal storage and heat transfer
medium for the application of high-temperature concentrated solar power due to the high …

ABSTRACT A comprehensive study by integrating first principles molecular dynamic (FPMD)
simulations and differential scanning calorimetry (DSC) experiments on the physicochemical …

Present study aims to analyze the nature of the bonding of ion pairs and formation of Al (III)
fluorocomplexes by discussing the detailed ion pair interactions for various microclusters on …

This paper focuses on preparation of Al–Zr master alloy and Al3Zr intermetallic compound. A
method is proposed to obtain Al3Zr intermetallic compound from Al–Zr master alloy by …

In situ high temperature NMR spectroscopy was used to characterize the NaF-ScF 3 melt
over a wide range of compositions. 19 F, 23 Na, and 45 Sc NMR spectra were acquired in …

Quantum chemical calculation was performed to study the decomposition mechanism and
the optimized structure of Na3AlF6 at the density functional theory (DFT). To elucidate the …

Interactions between alumina and cryolite clusters were investigated using chemical
reactivity descriptors based on Conceptual DFT such as global hardness, $\eta $, global …