Grain boundary effects on thermal shock responses of yttria-stabilized zirconia

The rapid temperature change or thermal shock is inevitable in many engineering applications of polycrystalline yttria-stabilized zirconia (YSZ). Nevertheless, the thermal shock response of YSZ especially its dependence on the grain boundary (GB) structure in YSZ remains almost unknown to date. In this study, the effect of the GB on thermal shock behaviors of YSZ ceramics was investigated by molecular dynamics (MD) simulations in conjunction with experimental characterizations. According to the distribution of misorientation angles of GBs experimentally extracted from our sintered YSZ samples, four most common GBs with a misorientation angle ranging from 35° to 63° were constructed in MD simulations through the annealing technique. The thermal shock simulations on the bi-crystalline YSZ with such GBs show a weakening effect of the GB on the thermo-elastic strain wave, which is found to be the most significant in the [100]/[111] GB and almost vanish in its [110]/[111] counterpart. Our simulations also reveal that the weakening effect of GB on the thermo-elastic strain wave is majorly attributed to the impedance mismatch between its two adjacent grains, although the grain-boundary thermal resistance observed also can weaken the temperature wave after crossing GBs. These findings provide valuable atomic insights into the thermomechanical behaviors of YSZ under thermal shock, which will guide the design of microstructures of YSZ for some special applications in solid oxide fuel cells and thermal barrier coatings.