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

Parker, David S.; Singh, David; McGuire, Michael A.; Herklotz, Andreas; Ward, Thomas Zac

doi:10.1103/PhysRevB.93.174307

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

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Abstract

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.

Authors:

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

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

Publication Date:: Mon May 16 00:00:00 EDT 2016

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)

OSTI Identifier:: 1261568

Alternate Identifier(s):: OSTI ID: 1253226

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 93; Journal Issue: 17; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Parker, David S., Singh, David, McGuire, Michael A., Herklotz, Andreas, and Ward, Thomas Zac. Enhanced ferroelectric polarization and possible morphotrophic phase boundary in PZT-based alloys.  United States: N. p., 2016. 
Web.  doi:10.1103/PhysRevB.93.174307.

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                    Parker, David S., Singh, David, McGuire, Michael A., Herklotz, Andreas, & Ward, Thomas Zac. Enhanced ferroelectric polarization and possible morphotrophic phase boundary in PZT-based alloys.  United States.  https://doi.org/10.1103/PhysRevB.93.174307

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                    Parker, David S., Singh, David, McGuire, Michael A., Herklotz, Andreas, and Ward, Thomas Zac. Mon .  
"Enhanced ferroelectric polarization and possible morphotrophic phase boundary in PZT-based alloys".  United States.  https://doi.org/10.1103/PhysRevB.93.174307.  https://www.osti.gov/servlets/purl/1261568.

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@article{osti_1261568,

  title        = {Enhanced ferroelectric polarization and possible morphotrophic phase boundary in PZT-based alloys},

  author       = {Parker, David S. and Singh, David and McGuire, Michael A. and Herklotz, Andreas and Ward, Thomas Zac},

  abstractNote = {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.},

  doi          = {10.1103/PhysRevB.93.174307},

  journal      = {Physical Review B},

  number       = 17,

  volume       = 93,

  place        = {United States},

  year         = {Mon May 16 00:00:00 EDT 2016},

  month        = {Mon May 16 00:00:00 EDT 2016}

}

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