A novel methodology was presented for the calculation of cation diffusion coefficients and activation energies, in cubic Y2O3-ZrO2, using molecular dynamics. The calculation was based upon modulation of the interaction potential in order to promote cation mobility within the lattice. The technique was calibrated by measuring static properties, and oxygen self-diffusion characteristics, and then applied to cation diffusion. The respective activation energies and diffusion coefficients agreed well with experimental findings.

Cation Diffusion in Yttria-Zirconia by Molecular Dynamics. González-Romero, R.L., Meléndez, J.J., Gómez-García, D., Cumbrera, F.L., Domínguez-Rodríguez, A., Wakai, F.: Solid State Ionics, 2011, 204-205[1], 1-6