Ionic mobility in silver chloride

Abstract

A recently derived potential for AgCl, which has been employed in the successful prediction of the temperature-dependent cation Frenkel defect formation energies, is now used in the calculation of defect mobility energies for this substance. It is shown that the high mobility of the Ag⁺ ion can be explained by the deformation that it undergoes in the saddle-point configurations. When this feature is incorporated in the calculations satisfactory agreement with experiment is obtained. Calculated diffusion coefficients of Cl^- are in excellent agreement with recent experimental data.