Fluid like behavior of oxygen in cubic zirconia under extreme conditions

摘要

Using atomistic simulations, we analyze the defect chemistry and ionic mobility in the high temperature cubic phase of zirconia to gain insights into the stability of the zirconia lattice. In the temperature range of 2600-2980 K, we find anionic defects can occupy a significant fraction of the total anionic sites. In cognizance with the fact that these defects have low diffusion barriers, we conclude that the anionic sub-lattice is highly mobile and is fluid-like at these temperatures.