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

Journal Article · Mon May 16 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.174307· OSTI ID:1261568

Parker, David S. ^[1]; Singh, David ^[2]; McGuire, Michael A. ^[1]; Herklotz, Andreas ^[1]; Ward, Thomas Zac ^[1]

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1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
2. Univ. of Missouri, Columbia, MO (United States)

We present a combined theoretical and experimental study of alloys of the high performance piezoelectric PZT (PbZr_0.5Ti_0.5O₃) with BZnT (BiZn_0.5Ti_0.5O₃) and BZnZr (BiZn_0.5Zr_0.5O₃), 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.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC05-00OR22725
• OSTI ID: 1261568
• Alternate ID(s): OSTI ID: 1253226
• Journal Information: Physical Review B, Vol. 93, Issue 17; ISSN 2469-9950
• Publisher: American Physical Society (APS)
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE