Ferroelastic switching in yttria stabilized zirconia: A molecular dynamics study

The experimentally explored ferroelastic behavior of yttria stabilized zirconia (YSZ) is studied by molecular dynamics simulation. The metastable, ferroelastic phase of YSZ is created through simulation of the experimentally proposed quenching process of the cubic phase of YSZ. The thermal expansion coefficient and the coulombic energy changes are analyzed to provide evidence of phase transition from the cubic phase to the ferroelastic phase during quenching. In addition, the effect of quench time versus tetragonality is studied. A few hysteresis loops of ferroelastic switching are generated to show the ferroelastic training of the produced metastable phase of YSZ and study its ferroelastic hysteresis behavior. The radial distribution function and virtual X-Ray diffraction patterns are used to analyze the phase structures in both the quenching and cyclic deformation steps.