The effect of atomic polarization on the diffusion coefficient of oxygen ions in cubic zirconia

Abstract

Abstract We study single crystal zirconia using molecular dynamics method. We calculate the diffusion coefficient of oxygen ions in the temperature range from the occurrence of diffusion at our calculation parameters to the loss of stability of the crystal. In the potential of interatomic interactions, in addition to conventional terms, we introduce into our model the interaction due to the polarization of atoms. These interactions turned out to be crucial for the correspondence between the calculations and available experimental data.