Local atomic structure of solid solutions with overlapping shells by EXAFS: The regularization method

In order to determine coordinates ions for the solid solution with rock salt structure, we used the Pauling model. The simulation is performed for 343,000 cluster of oxide ions. The distribution functions for ions (NiO, NiNi, NiZn, ZnZn, ZnO, OO) depending on the distance are obtained. The width of the Gaussian distribution function is determined by the difference of the radii of the metal ions. The results are consistent with the data both X-ray diffraction and the EXAFS spectroscopy.