DETERMINATION OF ATOMISTIC PARAMETERS AND TRANSPORT-PROPERTIES COMBINING THEORY AND EXPERIMENTS OF DEMIXING IN (CO,MG)O

Atomistic calculations, based on the path probability method (ppM) com bined with demixing experiments in (Co,Mg)O, have been used to determi ne microscopic parameters. It is found that the atomistic parameters c annot be uniquely determined based on the demixing profiles alone, and have to be verified by other experimental measurements. In this work the reliability of estimated microscopic parameters is verified by pre dicting the thermodynamic activity of CoO in the solid solution based on the estimated parameters. Additional properties calculated are ther modynamic and correlation factors, and both the intrinsic- and inter-d iffusion coefficients in the oxide solid solution.