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Title: Favorable Concurrence of Static and Dynamic Phenomena at the Morphotropic Phase Boundary of x BiNi 0.5 Zr 0.5 O 3 - ( 1 - x ) PbTiO 3

Abstract

We demonstrate that the morphotropic phase boundary of the lead-free ferroelectric system x BiNi 0.5 Zr 0.5 O 3 - ( 1 - x ) PbTiO 3 (NBT-xBT) can be uniquely distinguished by a reduced polarizationstate along with a non-uniform attening of the local potential function of A- and B-site cationsof the perovskite-type structure. This establishes a robust structure-property connections based onthe atomic-level structural correlations which elucidates the long-standing question: why the MPBof NBT-xBT does not excel as much as Pb-based materials do; and further help to develop strategyin designing ecient lead-free ferroelectric systems.

Authors:
 [1];  [2];  [3]; ORCiD logo [4];  [1]
  1. Univ. of Hamburg (Germany). Inst. for Theoretical Physics
  2. Univ. of Erlangen-Nuremberg (Germany)
  3. Univ. of Science and Technology Beijing (China)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1427697
Alternate Identifier(s):
OSTI ID: 1409138
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 119; Journal Issue: 20; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Datta, Kaustuv, Neder, Reinhard, Chen, J., Neuefeind, Joerg C., and Mihailova, B. Favorable Concurrence of Static and Dynamic Phenomena at the Morphotropic Phase Boundary of xBiNi0.5Zr0.5O3-(1-x)PbTiO3. United States: N. p., 2017. Web. doi:10.1103/PhysRevLett.119.207604.
Datta, Kaustuv, Neder, Reinhard, Chen, J., Neuefeind, Joerg C., & Mihailova, B. Favorable Concurrence of Static and Dynamic Phenomena at the Morphotropic Phase Boundary of xBiNi0.5Zr0.5O3-(1-x)PbTiO3. United States. doi:10.1103/PhysRevLett.119.207604.
Datta, Kaustuv, Neder, Reinhard, Chen, J., Neuefeind, Joerg C., and Mihailova, B. Thu . "Favorable Concurrence of Static and Dynamic Phenomena at the Morphotropic Phase Boundary of xBiNi0.5Zr0.5O3-(1-x)PbTiO3". United States. doi:10.1103/PhysRevLett.119.207604. https://www.osti.gov/servlets/purl/1427697.
@article{osti_1427697,
title = {Favorable Concurrence of Static and Dynamic Phenomena at the Morphotropic Phase Boundary of xBiNi0.5Zr0.5O3-(1-x)PbTiO3},
author = {Datta, Kaustuv and Neder, Reinhard and Chen, J. and Neuefeind, Joerg C. and Mihailova, B.},
abstractNote = {We demonstrate that the morphotropic phase boundary of the lead-free ferroelectric system xBiNi0.5Zr0.5O3-(1-x)PbTiO3 (NBT-xBT) can be uniquely distinguished by a reduced polarizationstate along with a non-uniform attening of the local potential function of A- and B-site cationsof the perovskite-type structure. This establishes a robust structure-property connections based onthe atomic-level structural correlations which elucidates the long-standing question: why the MPBof NBT-xBT does not excel as much as Pb-based materials do; and further help to develop strategyin designing ecient lead-free ferroelectric systems.},
doi = {10.1103/PhysRevLett.119.207604},
journal = {Physical Review Letters},
issn = {0031-9007},
number = 20,
volume = 119,
place = {United States},
year = {2017},
month = {11}
}

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Works referenced in this record:

Origin of morphotropic phase boundaries in ferroelectrics
journal, January 2008

  • Ahart, Muhtar; Somayazulu, Maddury; Cohen, R. E.
  • Nature, Vol. 451, Issue 7178
  • DOI: 10.1038/nature06459

Local Lattice Dynamics and the Origin of the Relaxor Ferroelectric Behavior
journal, April 2008


Crystal Structure of Metastable Perovskite Bi(Mg 1/ 2 Ti 1/2 )O 3 :  Bi-Based Structural Analogue of Antiferroelectric PbZrO 3
journal, October 2006

  • Khalyavin, Dmitry D.; Salak, Andrei N.; Vyshatko, Nikolai P.
  • Chemistry of Materials, Vol. 18, Issue 21
  • DOI: 10.1021/cm061129w

Application of the reverse Monte Carlo method to crystalline materials
journal, September 2001

  • Tucker, Matthew G.; Dove, Martin T.; Keen, David A.
  • Journal of Applied Crystallography, Vol. 34, Issue 5
  • DOI: 10.1107/S002188980100930X

Polarization Rotation via a Monoclinic Phase in the Piezoelectric 92% PbZn 1 / 3 Nb 2 / 3 O 3 -8% PbTiO 3
journal, April 2001


Reverse Monte Carlo modelling
journal, November 2001


Polarization rotation mechanism for ultrahigh electromechanical response in single-crystal piezoelectrics
journal, January 2000

  • Fu, Huaxiang; Cohen, Ronald E.
  • Nature, Vol. 403, Issue 6767
  • DOI: 10.1038/35002022

Bi(Ni 1/2 Zr 1/2 )O 3 -PbTiO 3 relaxor-ferroelectric films for piezoelectric energy harvesting and electrostatic storage
journal, June 2014

  • Xie, Zhenkun; Yue, Zhenxing; Ruehl, Griffin
  • Applied Physics Letters, Vol. 104, Issue 24
  • DOI: 10.1063/1.4884427

Large Piezoelectric Response and Polarization in Relaxor Ferroelectric PbTiO 3 -Bi(Ni 1/2 Zr 1/2 )O 3
journal, February 2013

  • Rong, Yangchun; Chen, Jun; Kang, Huajun
  • Journal of the American Ceramic Society, Vol. 96, Issue 4
  • DOI: 10.1111/jace.12236

Bifurcated Polarization Rotation in Bismuth-Based Piezoelectrics
journal, August 2012

  • Keeble, Dean S.; Barney, Emma R.; Keen, David A.
  • Advanced Functional Materials, Vol. 23, Issue 2
  • DOI: 10.1002/adfm.201201564

Interplay between A -site and B -site driven instabilities in perovskites
journal, August 2005


Electronic and Structural Properties of BiZn 0.5 Ti 0.5 O 3
journal, September 2009

  • Miura, Kaoru; Kubota, Makoto; Azuma, Masaki
  • Japanese Journal of Applied Physics, Vol. 48, Issue 9
  • DOI: 10.1143/JJAP.48.09KF05

Relationship between local structure and phase transitions of a disordered solid solution
journal, October 2002

  • Grinberg, Ilya; Cooper, Valentino R.; Rappe, Andrew M.
  • Nature, Vol. 419, Issue 6910
  • DOI: 10.1038/nature01115

Thermal Expansion, Ferroelectric and Magnetic Properties in (1 − x )PbTiO 3x Bi(Ni 1/2 Ti 1/2 )O 3
journal, February 2010

  • Hu, Penghao; Chen, Jun; Deng, Jinxia
  • Journal of the American Chemical Society, Vol. 132, Issue 6
  • DOI: 10.1021/ja908014u

Mesoscopic-scale structure and dynamics near the morphotropic phase boundary of ( 1 x ) PbTiO 3 x BiScO 3
journal, July 2015


Extensive domain wall motion and deaging resistance in morphotropic 0.55Bi(Ni 1/2 Ti 1/2 )O 3 –0.45PbTiO 3 polycrystalline ferroelectrics
journal, March 2014

  • Tutuncu, Goknur; Fan, Longlong; Chen, Jun
  • Applied Physics Letters, Vol. 104, Issue 13
  • DOI: 10.1063/1.4870506

Structural and dielectric properties of (1-x)Bi(Ni1/2Ti1/2)O3-xPbTiO3 ceramics with the morphotropic phase boundary composition
journal, September 2012


Contributions to the Piezoelectric Effect in Ferroelectric Single Crystals and Ceramics
journal, October 2005


Structure and property investigation of a Bi-based perovskite solid solution: (1−x)Bi(Ni1∕2Ti1∕2)O3–xPbTiO3
journal, August 2005

  • Choi, Soon Mok; Stringer, Craig J.; Shrout, Thomas R.
  • Journal of Applied Physics, Vol. 98, Issue 3
  • DOI: 10.1063/1.1978985

Piezoelectric response and free-energy instability in the perovskite crystals Ba Ti O 3 , Pb Ti O 3 , and Pb ( Zr , Ti ) O 3
journal, May 2006


New High Temperature Morphotropic Phase Boundary Piezoelectrics Based on Bi(Me)O 3 –PbTiO 3 Ceramics
journal, October 2001

  • Eitel, Richard E.; Randall, Clive A.; Shrout, Thomas R.
  • Japanese Journal of Applied Physics, Vol. 40, Issue Part 1, No. 10
  • DOI: 10.1143/JJAP.40.5999

Conformal Miniaturization of Domains with Low Domain-Wall Energy: Monoclinic Ferroelectric States near the Morphotropic Phase Boundaries
journal, November 2003


Transformation processes in relaxor ferroelectric PbSc 0.5 Ta 0.5 O 3 heavily doped with Nb and Sn
journal, February 2011

  • Welsch, Anna-Maria; Maier, Bernd J.; Mihailova, Boriana
  • Zeitschrift für Kristallographie, Vol. 226, Issue 2
  • DOI: 10.1524/zkri.2011.1324

Local Structure of Ferroelectric Materials
journal, August 2007


Structural Heterogeneity and Diffuse Scattering in Morphotropic Lead Zirconate-Titanate Single Crystals
journal, August 2012


High piezoelectric performance in a new Bi-based perovskite of (1−x)Bi(Ni 1/2 Hf 1/2 )O 3 −xPbTiO 3
journal, December 2012

  • Pan, Zhao; Chen, Jun; Fan, Longlong
  • Journal of Applied Physics, Vol. 112, Issue 11
  • DOI: 10.1063/1.4769405

Atomic sublattice decomposition of piezoelectric response in tetragonal Pb Ti O 3 , Ba Ti O 3 , and K Nb O 3
journal, March 2014


The missing boundary in the phase diagram of PbZr1−xTixO3
journal, October 2014

  • Zhang, N.; Yokota, H.; Glazer, A. M.
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms6231

Anisotropic Local Correlations and Dynamics in a Relaxor Ferroelectric
journal, April 2013


    Works referencing / citing this record:

    Optimization of multiferroic properties in BiFeO3–BaTiO3-based ceramics by tuning oxygen octahedral distortion
    journal, December 2019


    Multistep coupling of preexisting local ferroic distortions in PbTiO 3 above the Curie temperature
    journal, October 2018

    • Margaritescu, I.; Datta, K.; Mihailova, B.
    • Journal of Physics: Condensed Matter, Vol. 30, Issue 43
    • DOI: 10.1088/1361-648x/aae344

    Large electromechanical response in ferroelectrics: Beyond the morphotropic phase boundary paradigm
    journal, September 2019


    Increasing intervention of nonferroelectric distortion and weakening of ferroelectricity at the morphotropic phase boundary in N a 0.5 B i 0.5 Ti O 3 BaTi O 3
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