Favorable Concurrence of Static and Dynamic Phenomena at the Morphotropic Phase Boundary of xBiNi0.5Zr0.5O3-(1-x)PbTiO3

Datta, Kaustuv; Neder, Reinhard; Chen, J.; Neuefeind, Joerg C.; Mihailova, B.

doi:10.1103/PhysRevLett.119.207604

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:

Datta, Kaustuv ^[1]; Neder, Reinhard ^[2]; Chen, J. ^[3];

^[4]; Mihailova, B. ^[1]

Univ. of Hamburg (Germany). Inst. for Theoretical Physics
Univ. of Erlangen-Nuremberg (Germany)
Univ. of Science and Technology Beijing (China)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Thu Nov 16 00:00:00 EST 2017

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:: 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.

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                    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.  https://doi.org/10.1103/PhysRevLett.119.207604

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                    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.  https://doi.org/10.1103/PhysRevLett.119.207604.  https://www.osti.gov/servlets/purl/1427697.

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@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},

  number       = 20,

  volume       = 119,

  place        = {United States},

  year         = {Thu Nov 16 00:00:00 EST 2017},

  month        = {Thu Nov 16 00:00:00 EST 2017}

}

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Works referencing / citing this record:

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

Li, Y.; Zhou, S. D.; Zhu, L.
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Multistep coupling of preexisting local ferroic distortions in PbTiO ₃ above the Curie temperature
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Increasing intervention of nonferroelectric distortion and weakening of ferroelectricity at the morphotropic phase boundary in $N a_{0.5} B i_{0.5} Ti O_{3} - BaTi O_{3}$
journal, October 2019

Das Adhikary, Gobinda; Khatua, Dipak Kumar; Mishra, Anupam
Physical Review B, Vol. 100, Issue 13
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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

Citation Formats

Origin of morphotropic phase boundaries in ferroelectrics journal, January 2008

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

Direct mapping of microscopic polarization in ferroelectric x ( BiScO 3 ) − ( 1 − x ) ( PbTiO 3 ) throughout its morphotropic phase boundary journal, February 2016

Lead-free and lead-based A B O 3 perovskite relaxors with mixed-valence A -site and B -site disorder: Comparative neutron scattering structural study of (Na 1 / 2 Bi 1 / 2 )TiO 3 and Pb(Mg 1 / 3 Nb 2 / 3 )O 3 journal, November 2013

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

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

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

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

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

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

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

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

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

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

Local structure and macroscopic properties in Pb Mg 1 ∕ 3 Nb 2 ∕ 3 O 3 − Pb Ti O 3 and Pb Zn 1 ∕ 3 Nb 2 ∕ 3 O 3 − Pb Ti O 3 solid solutions journal, December 2004

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

Atomistic origin of huge response functions at the morphotropic phase boundary of ( 1 − x ) Na 0.5 Bi 0.5 TiO 3 − x BaTiO 3 journal, August 2014

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

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

Local Structure of Ferroelectric Materials journal, August 2007

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

Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg1/2Ti1/2O3-(1 − x)PbTiO3 journal, March 2017

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

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

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

Crystal Structure of Metastable Perovskite Bi(Mg1/2Ti1/2)O3: Bi-Based Structural Analogue of Antiferroelectric PbZrO3. journal, January 2007

Structural heterogeneity and diffuse scattering in morphotropic lead zirconate-titanate single crystals text, January 2012

Anisotropic Local Correlations and Dynamics in a Relaxor Ferroelectric text, January 2012

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

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 journal, October 2019

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

Origin of morphotropic phase boundaries in ferroelectrics
journal, January 2008

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

Direct mapping of microscopic polarization in ferroelectric $x ({BiScO}_{3}) − (1 - x) ({PbTiO}_{3})$ throughout its morphotropic phase boundary
journal, February 2016

Lead-free and lead-based $A B$ O $_{3}$ perovskite relaxors with mixed-valence $A$ -site and $B$ -site disorder: Comparative neutron scattering structural study of (Na $_{1 / 2}$ Bi $_{1 / 2}$ )TiO $_{3}$ and Pb(Mg $_{1 / 3}$ Nb $_{2 / 3}$ )O $_{3}$
journal, November 2013

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

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

Bi(Ni _1/2 Zr _1/2 )O ₃ -PbTiO ₃ relaxor-ferroelectric films for piezoelectric energy harvesting and electrostatic storage
journal, June 2014

Large Piezoelectric Response and Polarization in Relaxor Ferroelectric PbTiO ₃ -Bi(Ni _1/2 Zr _1/2 )O ₃
journal, February 2013

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

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

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

Thermal Expansion, Ferroelectric and Magnetic Properties in (1 − x )PbTiO ₃ − x Bi(Ni _1/2 Ti _1/2 )O ₃
journal, February 2010

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

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

Local structure and macroscopic properties in $Pb {Mg}_{1 ∕ 3} {Nb}_{2 ∕ 3} O_{3} - Pb Ti O_{3}$ and $Pb {Zn}_{1 ∕ 3} {Nb}_{2 ∕ 3} O_{3} - Pb Ti O_{3}$ solid solutions
journal, December 2004

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

Atomistic origin of huge response functions at the morphotropic phase boundary of $(1 - x) {Na}_{0.5} {Bi}_{0.5} {TiO}_{3} − x {BaTiO}_{3}$
journal, August 2014

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

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

Local Structure of Ferroelectric Materials
journal, August 2007

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

Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg1/2Ti1/2O3-(1 − x)PbTiO3
journal, March 2017

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

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

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

Crystal Structure of Metastable Perovskite Bi(Mg1/2Ti1/2)O3: Bi-Based Structural Analogue of Antiferroelectric PbZrO3.
journal, January 2007

Structural heterogeneity and diffuse scattering in morphotropic lead zirconate-titanate single crystals
text, January 2012

Anisotropic Local Correlations and Dynamics in a Relaxor Ferroelectric
text, January 2012

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

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 $N a_{0.5} B i_{0.5} Ti O_{3} - BaTi O_{3}$
journal, October 2019