Mechanisms underpinning the ultrahigh piezoelectricity in Sm-doped 0.705Pb(Mg1/3Nb2/3)O3-0.295PbTiO3: Temperature-induced metastable local structure and field-induced polarization rotation

Zhao, Changhao; Li, Fei; Zhang, Shujun; Li, Shengtao; Jones, Jacob L.

doi:10.1063/1.5089477

Title: Mechanisms underpinning the ultrahigh piezoelectricity in Sm-doped 0.705Pb(Mg_1/3Nb_2/3)O₃-0.295PbTiO₃: Temperature-induced metastable local structure and field-induced polarization rotation

Abstract

The solid solution of (100 – x)%Pb(Mg_1/3Nb_2/3)O₃-x%PbTiO₃ (PMN-xPT) exhibits ultrahigh piezoelectric and dielectric properties near the morphotropic phase boundary compositions and, as such, has been extensively studied in recent years. Recently, 2.5 mol. % Sm-doped PMN-29PT polycrystalline ceramics were reported to possess the highest piezoelectric coefficients (~1500 pC/N) among all reported piezoceramics, but the atomic-scale mechanisms for such high piezoelectric properties are not yet clear. Here, in situ X-ray diffraction and X-ray total scattering measurements during the application of an electric field, together with in situ total scattering measurement at different temperatures, were conducted for 2.5 mol. % Sm-doped PMN-29.5PT (2.5Sm-PMN-29.5PT). Both the largest field-induced strain and the piezoelectric response were found in the crystallites oriented with their $〈 100 〉_{PC}$ directions parallel to the applied field. The local Pb displacement was analyzed using the reverse Monte Carlo method based on the pair distribution functions at different temperatures, where a temperature-induced directional change of Pb displacement was observed. Based on the experimental observations, a field-induced polarization rotation is suggested to be the dominant mechanism for the ultrahigh piezoelectricity of the 2.5Sm-PMN-29.5PT ceramic, while the ease of polarization rotation is possibly attributed to the temperature-induced metastable local monoclinic symmetries with their polar axes close to $〈 111 〉_{PC}$ .

Authors:

^[1];

^[2];

^[3]; Li, Shengtao ^[2]; Jones, Jacob L. ^[4]

Xi’an Jiaotong Univ., Shaanxi (China); North Carolina State Univ., Raleigh, NC (United States)
Xi’an Jiaotong Univ., Shaanxi (China)
Univ. of Wollongong, NSW (Australia)
North Carolina State Univ., Raleigh, NC (United States)

Publication Date:: Thu Aug 15 00:00:00 EDT 2019

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Org.:: USDOE Office of Science (SC); China Scholarship Council (CSC); National Science Foundation (NSF)

OSTI Identifier:: 1761452

Alternate Identifier(s):: OSTI ID: 1557382

Grant/Contract Number:: AC02-06CH11357; DMR-1409399; N62909-18-12168

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 126; Journal Issue: 7; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: ENGLISH

Subject:: 36 MATERIALS SCIENCE; Piezoelectricity; Ceramics; X-ray diffraction; Polycrystalline material; Structure activity relationship

Citation Formats


                    Zhao, Changhao, Li, Fei, Zhang, Shujun, Li, Shengtao, and Jones, Jacob L. Mechanisms underpinning the ultrahigh piezoelectricity in Sm-doped 0.705Pb(Mg1/3Nb2/3)O3-0.295PbTiO3: Temperature-induced metastable local structure and field-induced polarization rotation.  United States: N. p., 2019. 
Web.  doi:10.1063/1.5089477.

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                    Zhao, Changhao, Li, Fei, Zhang, Shujun, Li, Shengtao, & Jones, Jacob L. Mechanisms underpinning the ultrahigh piezoelectricity in Sm-doped 0.705Pb(Mg1/3Nb2/3)O3-0.295PbTiO3: Temperature-induced metastable local structure and field-induced polarization rotation.  United States.  https://doi.org/10.1063/1.5089477

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                    Zhao, Changhao, Li, Fei, Zhang, Shujun, Li, Shengtao, and Jones, Jacob L. Thu .  
"Mechanisms underpinning the ultrahigh piezoelectricity in Sm-doped 0.705Pb(Mg1/3Nb2/3)O3-0.295PbTiO3: Temperature-induced metastable local structure and field-induced polarization rotation".  United States.  https://doi.org/10.1063/1.5089477.  https://www.osti.gov/servlets/purl/1761452.

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@article{osti_1761452,

  title        = {Mechanisms underpinning the ultrahigh piezoelectricity in Sm-doped 0.705Pb(Mg1/3Nb2/3)O3-0.295PbTiO3: Temperature-induced metastable local structure and field-induced polarization rotation},

  author       = {Zhao, Changhao and Li, Fei and Zhang, Shujun and Li, Shengtao and Jones, Jacob L.},

  abstractNote = {The solid solution of (100 – x)%Pb(Mg1/3Nb2/3)O3-x%PbTiO3 (PMN-xPT) exhibits ultrahigh piezoelectric and dielectric properties near the morphotropic phase boundary compositions and, as such, has been extensively studied in recent years. Recently, 2.5 mol. % Sm-doped PMN-29PT polycrystalline ceramics were reported to possess the highest piezoelectric coefficients (~1500 pC/N) among all reported piezoceramics, but the atomic-scale mechanisms for such high piezoelectric properties are not yet clear. Here, in situ X-ray diffraction and X-ray total scattering measurements during the application of an electric field, together with in situ total scattering measurement at different temperatures, were conducted for 2.5 mol. % Sm-doped PMN-29.5PT (2.5Sm-PMN-29.5PT). Both the largest field-induced strain and the piezoelectric response were found in the crystallites oriented with their 〈100〉PC directions parallel to the applied field. The local Pb displacement was analyzed using the reverse Monte Carlo method based on the pair distribution functions at different temperatures, where a temperature-induced directional change of Pb displacement was observed. Based on the experimental observations, a field-induced polarization rotation is suggested to be the dominant mechanism for the ultrahigh piezoelectricity of the 2.5Sm-PMN-29.5PT ceramic, while the ease of polarization rotation is possibly attributed to the temperature-induced metastable local monoclinic symmetries with their polar axes close to 〈111〉PC.},

  doi          = {10.1063/1.5089477},

  journal      = {Journal of Applied Physics},

  number       = 7,

  volume       = 126,

  place        = {United States},

  year         = {Thu Aug 15 00:00:00 EDT 2019},

  month        = {Thu Aug 15 00:00:00 EDT 2019}

}

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Title: Mechanisms underpinning the ultrahigh piezoelectricity in Sm-doped 0.705Pb(Mg1/3Nb2/3)O3-0.295PbTiO3: Temperature-induced metastable local structure and field-induced polarization rotation

Abstract

Citation Formats

Local and long range polar order in the relaxor-ferroelectric compounds PbMg 1 / 3 Nb 2 / 3 O 3 and PbMg 0.3 Nb 0.6 Ti 0.1 O 3 journal, December 2001

The Contributions of Polar Nanoregions to the Dielectric and Piezoelectric Responses in Domain-Engineered Relaxor-PbTiO 3 Crystals journal, March 2017

Origins of Electro-Mechanical Coupling in Polycrystalline Ferroelectrics During Subcoercive Electrical Loading: Origins of Electro-Mechanical Coupling in Polycrystalline Ferroelectrics journal, January 2011

The role of random electric fields in relaxors text, January 2014

Recent progress in relaxor ferroelectrics with perovskite structure journal, January 2006

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

A low-temperature extended X-ray absorption study of the local order in simple and complex perovskites. II. PMN (PbMg 1/3 Nb 2/3 O 3 ) journal, July 1993

Reverse Monte Carlo modelling journal, November 2001

Finite-temperature properties of PZT alloys from first principles text, January 2000

Role of random electric fields in relaxors journal, January 2014

Rotator and extender ferroelectrics: Importance of the shear coefficient to the piezoelectric properties of domain-engineered crystals and ceramics journal, March 2007

Local structure and medium-range ordering in relaxor ferroelectric Pb(Zn1∕3Nb2∕3)O3 studied using neutron pair distribution function analysis journal, June 2006

Structural Description of the Macroscopic Piezo- and Ferroelectric Properties of Lead Zirconate Titanate journal, August 2011

PDFgetX3: A rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions text, January 2012

Rotator and extender ferroelectrics: Importance of the shear coefficient to the piezoelectric properties of domain-engineered crystals and ceramics text, January 2007

Crystal orientation dependence of piezoelectric properties of lead zirconate titanate near the morphotropic phase boundary journal, May 1998

Ultrahigh piezoelectricity in ferroelectric ceramics by design journal, March 2018

TEM studies of Pb(Mg 1/3 Nb 2/3 )O 3 -PbTiO 3 ferroelectric relaxors journal, May 1989

Structural Evidence for Strong Coupling between Polarization Rotation and Lattice Strain in Monoclinic Relaxor Ferroelectrics journal, July 2017

Electric-field-induced local and mesoscale structural changes in polycrystalline dielectrics and ferroelectrics journal, October 2015

Large Piezoelectric Effect in Pb-Free Ceramics journal, December 2009

Advantages and challenges of relaxor-PbTiO3 ferroelectric crystals for electroacoustic transducers – A review journal, March 2015

The origin of ultrahigh piezoelectricity in relaxor-ferroelectric solid solution crystals journal, December 2016

Ultrahigh strain and piezoelectric behavior in relaxor based ferroelectric single crystals journal, August 1997

RMCProfile: reverse Monte Carlo for polycrystalline materials journal, July 2007

Lattice dynamics and correlated atomic motion from the atomic pair distribution function text, January 2002

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

In situ TEM Investigations of the High-Temperature Relaxor Ferroelectric BiScO 3 ?Pb(Mg 1/3 Nb 2/3 )O 3 ?PbTiO 3 Ternary Solid Solution journal, June 2007

The relation of local order to material properties in relaxor ferroelectrics journal, June 2018

Finite-Temperature Properties of Pb ( Zr 1 − x Ti x ) O 3 Alloys from First Principles journal, June 2000

Origin of the High Piezoelectric Response in PbZr 1 − x Ti x O 3 journal, June 2000

Large piezoelectricity and dielectric permittivity in BaTiO 3 -xBaSnO 3 system: The role of phase coexisting journal, April 2012

Bond-valence parameters for solids journal, April 1991

Deconvolved intrinsic and extrinsic contributions to electrostrain in high performance, Nb-doped Pb(Zr Ti1-)O3 piezoceramics (0.50 ≤ x ≤ 0.56) journal, October 2018

Field-induced polarization rotation and phase transitions in 0.70 Pb ( M g 1 / 3 N b 2 / 3 ) O 3 − 0.30 PbTi O 3 piezoceramics observed by in situ high-energy x-ray scattering journal, June 2018

Real-Time Direct Observations of Polarization Reversal in a Piezoelectric Crystal: Pb ( Mg 1 / 3 Nb 2 / 3 ) O 3 − PbTiO 3 Studied via In Situ Electrical Biasing Transmission Electron Microscopy journal, October 2011

Three-dimensional mapping of diffuse scattering in Pb ( Zn 1 ∕ 3 Nb 2 ∕ 3 ) O 3 − x Pb Ti O 3 journal, November 2004

Monoclinic and triclinic phases in higher-order Devonshire theory journal, January 2001

Structural Description of the Macroscopic Piezo- and Ferroelectric Properties of Lead Zirconate Titanate text, January 2011

Multiscale field-induced structure of (1-x)Pb(Mg1/3Nb2/3)O3–xPbTiO3 ceramics from combined techniques journal, August 2018

Monoclinic and triclinic phases in higher-order Devonshire theory text, January 2000

Relaxor-based ferroelectric single crystals: Growth, domain engineering, characterization and applications journal, August 2014

Lattice dynamics and correlated atomic motion from the atomic pair distribution function journal, March 2003

Local structural behavior of PbZr 0.5 Ti 0.5 O 3 during electric field application via in situ pair distribution function study journal, November 2017

Title: Mechanisms underpinning the ultrahigh piezoelectricity in Sm-doped 0.705Pb(Mg_1/3Nb_2/3)O₃-0.295PbTiO₃: Temperature-induced metastable local structure and field-induced polarization rotation

Local and long range polar order in the relaxor-ferroelectric compounds ${PbMg}_{1 / 3} {Nb}_{2 / 3} O_{3}$ and ${PbMg}_{0.3} {Nb}_{0.6} {Ti}_{0.1} O_{3}$
journal, December 2001

The Contributions of Polar Nanoregions to the Dielectric and Piezoelectric Responses in Domain-Engineered Relaxor-PbTiO ₃ Crystals
journal, March 2017

Origins of Electro-Mechanical Coupling in Polycrystalline Ferroelectrics During Subcoercive Electrical Loading: Origins of Electro-Mechanical Coupling in Polycrystalline Ferroelectrics
journal, January 2011

The role of random electric fields in relaxors
text, January 2014

Recent progress in relaxor ferroelectrics with perovskite structure
journal, January 2006

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

A low-temperature extended X-ray absorption study of the local order in simple and complex perovskites. II. PMN (PbMg _1/3 Nb _2/3 O ₃ )
journal, July 1993

Reverse Monte Carlo modelling
journal, November 2001

Finite-temperature properties of PZT alloys from first principles
text, January 2000

Role of random electric fields in relaxors
journal, January 2014

Rotator and extender ferroelectrics: Importance of the shear coefficient to the piezoelectric properties of domain-engineered crystals and ceramics
journal, March 2007

Local structure and medium-range ordering in relaxor ferroelectric Pb(Zn1∕3Nb2∕3)O3 studied using neutron pair distribution function analysis
journal, June 2006

Structural Description of the Macroscopic Piezo- and Ferroelectric Properties of Lead Zirconate Titanate
journal, August 2011

PDFgetX3: A rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions
text, January 2012

Rotator and extender ferroelectrics: Importance of the shear coefficient to the piezoelectric properties of domain-engineered crystals and ceramics
text, January 2007

Crystal orientation dependence of piezoelectric properties of lead zirconate titanate near the morphotropic phase boundary
journal, May 1998

Ultrahigh piezoelectricity in ferroelectric ceramics by design
journal, March 2018

TEM studies of Pb(Mg _1/3 Nb _2/3 )O ₃ -PbTiO ₃ ferroelectric relaxors
journal, May 1989

Structural Evidence for Strong Coupling between Polarization Rotation and Lattice Strain in Monoclinic Relaxor Ferroelectrics
journal, July 2017

Electric-field-induced local and mesoscale structural changes in polycrystalline dielectrics and ferroelectrics
journal, October 2015

Large Piezoelectric Effect in Pb-Free Ceramics
journal, December 2009

Advantages and challenges of relaxor-PbTiO3 ferroelectric crystals for electroacoustic transducers – A review
journal, March 2015

The origin of ultrahigh piezoelectricity in relaxor-ferroelectric solid solution crystals
journal, December 2016

Ultrahigh strain and piezoelectric behavior in relaxor based ferroelectric single crystals
journal, August 1997

RMCProfile: reverse Monte Carlo for polycrystalline materials
journal, July 2007

Lattice dynamics and correlated atomic motion from the atomic pair distribution function
text, January 2002

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

In situ TEM Investigations of the High-Temperature Relaxor Ferroelectric BiScO ₃ ?Pb(Mg _1/3 Nb _2/3 )O ₃ ?PbTiO ₃ Ternary Solid Solution
journal, June 2007

The relation of local order to material properties in relaxor ferroelectrics
journal, June 2018

Finite-Temperature Properties of $Pb ({{Zr}_{1 - x} Ti}_{x}) O_{3}$ Alloys from First Principles
journal, June 2000

Origin of the High Piezoelectric Response in ${PbZr}_{1 - x} {Ti}_{x} O_{3}$
journal, June 2000

Large piezoelectricity and dielectric permittivity in BaTiO ₃ -xBaSnO ₃ system: The role of phase coexisting
journal, April 2012

Bond-valence parameters for solids
journal, April 1991

Deconvolved intrinsic and extrinsic contributions to electrostrain in high performance, Nb-doped Pb(Zr Ti1-)O3 piezoceramics (0.50 ≤ x ≤ 0.56)
journal, October 2018

Field-induced polarization rotation and phase transitions in $0.70 Pb (M g_{1 / 3} N b_{2 / 3}) O_{3} - 0.30 PbTi O_{3}$ piezoceramics observed by in situ high-energy x-ray scattering
journal, June 2018

Real-Time Direct Observations of Polarization Reversal in a Piezoelectric Crystal: $Pb ({Mg}_{1 / 3} {Nb}_{2 / 3}) O_{3} − {PbTiO}_{3}$ Studied via In Situ Electrical Biasing Transmission Electron Microscopy
journal, October 2011

Three-dimensional mapping of diffuse scattering in $Pb ({Zn}_{1 ∕ 3} {Nb}_{2 ∕ 3}) O_{3} − x Pb Ti O_{3}$
journal, November 2004

Monoclinic and triclinic phases in higher-order Devonshire theory
journal, January 2001

Structural Description of the Macroscopic Piezo- and Ferroelectric Properties of Lead Zirconate Titanate
text, January 2011

Multiscale field-induced structure of (1-x)Pb(Mg1/3Nb2/3)O3–xPbTiO3 ceramics from combined techniques
journal, August 2018

Monoclinic and triclinic phases in higher-order Devonshire theory
text, January 2000

Relaxor-based ferroelectric single crystals: Growth, domain engineering, characterization and applications
journal, August 2014

Lattice dynamics and correlated atomic motion from the atomic pair distribution function
journal, March 2003

Local structural behavior of PbZr _0.5 Ti _0.5 O ₃ during electric field application via in situ pair distribution function study
journal, November 2017