Theoretical solution enthalpies of divalent impurities in the alkali halides

摘要

The solution enthalpies of divalent cations, in the limit of infinite dilution, have been calculated with the Motthyphen;Littleton model and the Bornhyphen;Mayer potential for the impurity host interactions. The theoretical values obtained for the alkali fluorides indicate the solution enthalpy increase with both the ionic radius and mass of the divalent impurity. This dependency has been experimentally observed in the NaCl and KBr crystals. The effects of variations in both the parameters representing the ionic interactions and the defect model have been investigated. Revised values for the Srplus;plus;and Baplus;plus;impurities in the alkali chlorides, which were previously reported, are also presented.