A. S. Vorobiov, A. V. Suzdaltsev, A. E. Galashev
ABSTRACT
The bond energies in complex anions formed from the components Al–F, Zr–F, Al–OF, and Zr–OF were calculated in Siesta program using first-principle molecular dynamics. These anions are formed at the dissolution of ZrO2 and Al2O3 oxides in fluoride MFEAlF3 melts (where M = Li, Na, K). An influence of anions composition as well as the cation nature in the second coordination sphere on the bond energies in the anions was determined. It was shown that the Al O F2 and Zr O F2 anions are most stable among analyzed oxygen-containing anions. At the same time anions formed by zirconium have the lowest bond energies. Replacement of the cation in the second coordination sphere of the M2Al2O2F6 and M2Zr2O2F6 anions in the range from K to Li leads to a decrease in the bond energy.
KEYWORDS:
oxide-fluoride melt, anions, zirconium, aluminum, molecular dynamics simulation, bond energy, stability
DOI: 10.1134/S0235010619020063