Computer simulation of the microstructural evolution during the diffusionless cubic-to-tetragonal transition in the system Zr02-Y2O3

The development of domain structure in tetragonal zirconia (t-ZrO2) after the diffusionless cubic-to-tetragonal (c-t) transition is examined by computer simulation using the continuum time-dependent Ginzburg-Landau (TDGL) kinetic model. For the calculation, the c-t transition is assumed to be a second-order type, and the thermodynamic description in the cubic-tetragonal phase equilibria is used. The domain structure found in t-ZrO2 of ZrO2-Y2O3 is simulated by the calculation. The computer simulation predicts that the anti-phase domain boundary has a cubic-like structure, and that APB tends to adsorb yttrium ions from the domain interior. The prediction is consistent with recent data, which exhibit the segregation of yttrium ions in the domain boundaries in (ZrO2-3 mol% Y2O3)-12 mol% TiO2