Journal of the American Ceramic Society, Vol.85, No.8, 2139-2141, 2002
Prediction of rare-earth A(2)Hf(2)O(7) pyrochlore phases
Within the series of A(2)O(3)-HfO2 phase diagrams (A ranges in cationic radius from Lu3+ to La3+), only those from Gd2Hf2O7 to La2Hf2O7 are known to exhibit a pyrochlore phase field. For A cations smaller than Gd3+, only a disordered fluorite phase field exists. Disorder energies for the entire series of pyrochlore oxides have been determined via atomistic simulation. These energies can be correlated to the order-disorder temperatures from the phase diagrams. Consequently, we predict the. existence of hitherto unobserved pyrochlores: Dy2Hf2O7, Ho2Hf2O7, and Er2Hf2O7.