Thermodynamics of the solid solution - Aqueous solution system (Ba,Sr,Ra)SO4 + H2O: I. The effect of strontium content on radium uptake by barite

Thermodynamic properties of mixing in the ternary (Ba,Sr,Ra)SO4 solid solution are determined using first principles based total energy calculations and Monte Carlo simulations. Two levels of theory, which correspond to the regular mixing and the generalized Ising model, are considered. The results show that the regular mixing parameters increase along the row of Ba-Ra, Ba-Sr and Sr-Ra binary systems proportionally to the squared difference of...