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This content will become publicly available on May 16, 2017

Title: Enhanced ferroelectric polarization and possible morphotrophic phase boundary in PZT-based alloys

We present a combined theoretical and experimental study of alloys of the high performance piezoelectric PZT (PbZr0.5Ti0.5O3) with BZnT (BiZn0.5Ti0.5O3) and BZnZr (BiZn0.5Zr0.5O3), focusing on atomic displacements, ferroelectric polarization, and elastic stability. From theory we find that the 75-25 PZT-BZnT alloy has substantially larger cation displacements, and hence ferroelectric polarization than the PZT base material, on the tetragonal side of the phase diagram. We also find a possible morphotrophic phase boundary in this system by comparing displacement patterns and optimized c/a ratios. Elastic stability calculations find the structures to be essentially stable. Lastly, experiments indicate the feasibility of sample synthesis within this alloy system, although measurements do not find significant polarization, probably due to a large coercive field.
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  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Univ. of Missouri, Columbia, MO (United States)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 93; Journal Issue: 17; Journal ID: ISSN 2469-9950
American Physical Society (APS)
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States