Abstract
In this contribution, we report the preliminary results of a theoretical calculation of relevant thermodynamic magnitudes involved in the RbF+CaF 2 → RbCaF 3 solid state reaction. We combine pairwise and quantum-mechanical simulations to determine the static equations of state for the three crystals involved in this heterogeneous reaction. Then, we compute the standard enthalpy and volume of the reaction (ΔH°, ΔV°) and the dependence of ΔH and ΔV with pressure. Finally, the influence of crystal polymorphism in these magnitudes is examined.
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