Can it be made? Predicting synthesizable, high-response oxide piezoelectrics
A compositional range which optimizes the piezoelectrics response and probability of being synthesized is predicted for a ternary oxide solid-solution using electronic structure methods1. Piezoelectrics are a class of materials which convert mechanical stresses into electrical energy. Applications such as their use as diesel fuel injectors – affording cleaner, more efficient engines - make the discovery of new (lead free) materials with high responses of the utmost importance. A significant problem in the materials design process, however, is the fact that materials predicted to have favorable qualities are often difficult to synthesize; segregating into competing phases. Here, we use energetics obtained from first principles calculations to predict composition-dependent phase stability and ferroelectric transition temperatures. In combination with predictions of changes in polarization direction and lattice constants, this allow us to identify the most promising compositions for experimental synthesis. These predictions are found to be in good agreement with currently available experimental evidence. Routine assessment of these factors has tremendous potential for revolutionizing the prediction-to-synthesis procedure; thus being of immense importance in the materials discovery process.
1 V. R. Cooper, J. R. Morris, S. Takagi, and D. J. Singh, “La-driven morphotrophic phase boundary in the Bi(Zn1/2Ti1/2)O3-La(Zn1/2Ti1/2)O3-PbTiO3 solid solution,” Chem. Mater. 24, 4477 (2012).