Thermodynamics of Evaporation of Yttrium Trifluoride in the Form of YF3 and Y2F6статьяИсследовательская статья
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Дата последнего поиска статьи во внешних источниках: 26 декабря 2018 г.
Аннотация:Abstract—Treatment of the literature data on the vapor pressure of yttrium trifluoride using the new thermodynamic
functions of YF3 molecules gave a refined value of the sublimation enthalpy of yttrium trifluoride in
the form of a monomer and the enthalpy of formation of YF3(g). The quantum-chemical calculations of YF3
and Y2F6 molecules were performed, and the energy of dissociation of the dimer molecules into two monomer
molecules was calculated. Using these data, the enthalpy of sublimation of yttrium trifluoride in the form
of a dimer was found, and the formation enthalpy of Y2F6(g) was calculated. The composition of the yttrium
trifluoride vapor was calculated: the pressure ratio of Y2F6 and YF3, Pd/Pm, in the range 1400–3000 K
increased from ≈2 × 10–4 to ≈2 × 10–2. The obtained thermochemical values were entered into the database
of IVTANTERMO software.
Keywords: YF3, Y2F6, vapor composition, sublimation enthalpy, dissociation energy, quantum chemical calculations,
MP2, CCSD(T), relativistic pseudopotentials, Douglas–Kroll–Hess Hamiltonian