Computer simulations of cation diffusion in a variety of zirconia-based low-K materials were performed. The kinetic Monte Carlo simulation method was designed to study so-called infrequent-event processes for which molecular dynamics simulation could be highly inefficient. The results of kinetic Monte Carlo computer simulations of cation diffusion in zirconia doped with Y, Gd, Nb and Yb. Diffusion paths were identified, and migration energy barriers were obtained from density functional calculations and from the literature. Results on the temperature dependence of the diffusivity were presented, as well as on the effects of the presence of oxygen vacancies in cation diffusion barrier complexes.

Kinetic Monte Carlo Simulation of Cation Diffusion in Low-K Ceramics. B.Good: Ceramic Engineering and Science Proceedings, 2014, 34[10], 197-211