Phase-field simulation of domain size effect on dielectric and piezoelectric responses in K0.5Na0.5NbO3 epitaxial thin films with superdomain structures

Zhou, Meng-Jun; Wang, Bo; Peng, Kun; Liu, Han-Xing; Chen, Long-Qing; Nan, Ce-Wen

doi:10.1016/j.actamat.2023.118777

Title: Phase-field simulation of domain size effect on dielectric and piezoelectric responses in K_0.5Na_0.5NbO₃ epitaxial thin films with superdomain structures

Abstract

Size effects of mesoscale ferroelectric domains on the macroscopic dielectric and piezoelectric responses in domain-engineered bulk piezocrystals have been extensively studied for more than two decades. However, less is known about the domain size effects in ferroelectric epitaxial thin films, especially for films consisting of low-symmetry ferroelectric phases and exhibits hierarchical superdomain structures. Herein, using phase-field simulations, we systemically evaluate the effective out-of-plane dielectric and piezoelectric coefficients, κ$$^{*}_{33}$$ and d$$^{*}_{33}$$, as a function of the domain periods for two types of superdomain structures in ferroelectric K_0.5Na_0.5NbO₃ epitaxial thin films. In one type of the superdomain structures, we find that more than 70% increase of κ$$^{*}_{33}$$ and nearly 20% increase of d$$^{*}_{33}$$ can be achieved by tuning the domain period by a few tens of nanometers. Dissimilar behaviors are found when the domain period varies along different lateral directions, suggesting anisotropic domain size effects in thin films. By analyzing the local dielectric and piezoelectric responses from each domain variants and domain walls, we reveal that the domain size effect is governed by the variation of out-of-plane polarization inside the domains. Moreover, we also demonstrate enhanced domain size effects by modulating the misfit strains and temperature to approach the polymorphic phase boundaries, suggesting tunability of the size effect by doping and strain engineering. Furthermore, our results reveal multimodal domain size dependence of dielectric and piezoelectric responses in low-symmetry ferroelectric epitaxial thin films, implying that domain size engineering can be used to tune macroscopic properties of thin-film ferroelectrics, similar to their bulk counterparts.

Authors:

Zhou, Meng-Jun ^[1];

^[2]; Peng, Kun ^[1]; Liu, Han-Xing ^[1]; Chen, Long-Qing ^[3]; Nan, Ce-Wen ^[4]

Wuhan Univ. of Technology (China)
Pennsylvania State Univ., University Park, PA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Pennsylvania State Univ., University Park, PA (United States)
Tsinghua Univ., Beijing (China)

Publication Date:: Mon Feb 13 00:00:00 EST 2023

Research Org.:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)

OSTI Identifier:: 1959681

Report Number(s):: LLNL-JRNL-842352
Journal ID: ISSN 1359-6454; 1064608

Grant/Contract Number:: AC52-07NA27344; DMR-2133373

Resource Type:: Accepted Manuscript

Journal Name:: Acta Materialia

Additional Journal Information:: Journal Volume: 248; Journal ID: ISSN 1359-6454

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 42 ENGINEERING; 36 MATERIALS SCIENCE; Ferroelectric thin film; domain structure; piezoelectric properties; dielectric properties; phase-field simulation; K0.5Na0.5NbO3

Citation Formats


                    Zhou, Meng-Jun, Wang, Bo, Peng, Kun, Liu, Han-Xing, Chen, Long-Qing, and Nan, Ce-Wen. Phase-field simulation of domain size effect on dielectric and piezoelectric responses in K0.5Na0.5NbO3 epitaxial thin films with superdomain structures.  United States: N. p., 2023. 
Web.  doi:10.1016/j.actamat.2023.118777.

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                    Zhou, Meng-Jun, Wang, Bo, Peng, Kun, Liu, Han-Xing, Chen, Long-Qing, & Nan, Ce-Wen. Phase-field simulation of domain size effect on dielectric and piezoelectric responses in K0.5Na0.5NbO3 epitaxial thin films with superdomain structures.  United States.  https://doi.org/10.1016/j.actamat.2023.118777

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                    Zhou, Meng-Jun, Wang, Bo, Peng, Kun, Liu, Han-Xing, Chen, Long-Qing, and Nan, Ce-Wen. Mon .  
"Phase-field simulation of domain size effect on dielectric and piezoelectric responses in K0.5Na0.5NbO3 epitaxial thin films with superdomain structures".  United States.  https://doi.org/10.1016/j.actamat.2023.118777.  https://www.osti.gov/servlets/purl/1959681.

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@article{osti_1959681,

  title        = {Phase-field simulation of domain size effect on dielectric and piezoelectric responses in K0.5Na0.5NbO3 epitaxial thin films with superdomain structures},

  author       = {Zhou, Meng-Jun and Wang, Bo and Peng, Kun and Liu, Han-Xing and Chen, Long-Qing and Nan, Ce-Wen},

  abstractNote = {Size effects of mesoscale ferroelectric domains on the macroscopic dielectric and piezoelectric responses in domain-engineered bulk piezocrystals have been extensively studied for more than two decades. However, less is known about the domain size effects in ferroelectric epitaxial thin films, especially for films consisting of low-symmetry ferroelectric phases and exhibits hierarchical superdomain structures. Herein, using phase-field simulations, we systemically evaluate the effective out-of-plane dielectric and piezoelectric coefficients, κ$^{*}_{33}$ and d$^{*}_{33}$, as a function of the domain periods for two types of superdomain structures in ferroelectric K0.5Na0.5NbO3 epitaxial thin films. In one type of the superdomain structures, we find that more than 70% increase of κ$^{*}_{33}$ and nearly 20% increase of d$^{*}_{33}$ can be achieved by tuning the domain period by a few tens of nanometers. Dissimilar behaviors are found when the domain period varies along different lateral directions, suggesting anisotropic domain size effects in thin films. By analyzing the local dielectric and piezoelectric responses from each domain variants and domain walls, we reveal that the domain size effect is governed by the variation of out-of-plane polarization inside the domains. Moreover, we also demonstrate enhanced domain size effects by modulating the misfit strains and temperature to approach the polymorphic phase boundaries, suggesting tunability of the size effect by doping and strain engineering. Furthermore, our results reveal multimodal domain size dependence of dielectric and piezoelectric responses in low-symmetry ferroelectric epitaxial thin films, implying that domain size engineering can be used to tune macroscopic properties of thin-film ferroelectrics, similar to their bulk counterparts.},

  doi          = {10.1016/j.actamat.2023.118777},

  journal      = {Acta Materialia},

  number       = ,

  volume       = 248,

  place        = {United States},

  year         = {Mon Feb 13 00:00:00 EST 2023},

  month        = {Mon Feb 13 00:00:00 EST 2023}

}

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Title: Phase-field simulation of domain size effect on dielectric and piezoelectric responses in K0.5Na0.5NbO3 epitaxial thin films with superdomain structures

Abstract

Citation Formats

Enhanced Piezoelectric Properties of Potassium Niobate Single Crystals by Domain Engineering journal, September 2004

The influence of microstructure on the properties of ferroelectric ceramics journal, April 1990

Flexosensitive polarization vortices in thin ferroelectric films journal, August 2021

Ferroelectric, dielectric and piezoelectric properties of ferroelectric thin films and ceramics journal, September 1998

Anisotropic dislocation-domain wall interactions in ferroelectrics journal, November 2022

Potassium‐Sodium‐Niobate‐Based Thin Films: Lead Free for Micro‐Piezoelectrics journal, March 2019

Periodicity-Doubling Cascades: Direct Observation in Ferroelastic Materials journal, August 2019

High-Performance Piezoelectric Crystals, Ceramics, and Films journal, July 2018

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Strain, temperature, and electric-field effects on the phase transition and piezoelectric responses of K0.5Na0.5NbO3 thin films journal, April 2018

Effect of electrical boundary conditions on ferroelectric domain structures in thin films journal, July 2002

Thickness-Dependent Evolution of Piezoresponses and Stripe 90° Domains in (101)-Oriented Ferroelectric PbTiO3 Thin Films journal, July 2018

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

Induced giant piezoelectricity in centrosymmetric oxides journal, February 2022

Enhanced piezoelectric properties of barium titanate single crystals with different engineered-domain sizes journal, July 2005

Perspective on the Development of Lead-free Piezoceramics journal, June 2009

Giant piezoelectricity in oxide thin films with nanopillar structure journal, July 2020

Strain engineering of monoclinic domains in K x Na1−x NbO3 epitaxial layers: a pathway to enhanced piezoelectric properties journal, May 2017

Enhanced electromechanical response of ferroelectrics due to charged domain walls journal, January 2012

Transparent ferroelectric crystals with ultrahigh piezoelectricity journal, January 2020

Size and scaling effects in barium titanate. An overview journal, September 2020

Electric-field-, temperature-, and stress-induced phase transitions in relaxor ferroelectric single crystals journal, January 2006

Thermodynamic theory of epitaxial ferroelectric thin films with dense domain structures journal, November 2001

Temperature dependence of three-dimensional domain wall arrangement in ferroelectric K0.9Na0.1NbO3 epitaxial thin films journal, November 2020

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

Substrate Clamping Effects on Irreversible Domain Wall Dynamics in Lead Zirconate Titanate Thin Films journal, April 2012

Recent Developments in Piezoelectric Crystals journal, September 2018

The piezoelectric response of nanotwinned BaTiO 3 journal, February 2009

Microscopic piezoelectric behavior of clamped and membrane (001) PMN-30PT thin films journal, November 2021

Influence of domain size on the scaling effects in Pb(Mg1/3Nb2/3)O3–PbTiO3 ferroelectric crystals journal, June 2011

Piezoresponse force microscopy and nanoferroic phenomena journal, April 2019

Ultra-large electric field–induced strain in potassium sodium niobate crystals journal, March 2020

Monoclinic (K,Na)NbO3 Ferroelectric Phase in Epitaxial Films journal, August 2017

Title: Phase-field simulation of domain size effect on dielectric and piezoelectric responses in K_0.5Na_0.5NbO₃ epitaxial thin films with superdomain structures

Enhanced Piezoelectric Properties of Potassium Niobate Single Crystals by Domain Engineering
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The influence of microstructure on the properties of ferroelectric ceramics
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Periodicity-Doubling Cascades: Direct Observation in Ferroelastic Materials
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Flexoelectricity and ferroelectric domain wall structures: Phase-field modeling and DFT calculations
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Domain wall contributions to the properties of piezoelectric thin films
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Phase diagrams, superdomains, and superdomain walls in K Na1-NbO3 epitaxial thin films
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Domain size engineering in 0.5%MnO₂-(K_0.5Na_0.5)NbO₃ lead free piezoelectric crystals
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Huge impact of compressive strain on phase transition temperatures in epitaxial ferroelectric K _x Na _1−x NbO ₃ thin films
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Flexoelectricity in solids: Progress, challenges, and perspectives
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Domain size engineering in tetragonal Pb(In _1/2 Nb _1/2 )O ₃ -Pb(Mg _1/3 Nb _2/3 )O ₃ -PbTiO ₃ crystals
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Scaling Effects in Perovskite Ferroelectrics: Fundamental Limits and Process-Structure-Property Relations
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Achieving a high dielectric tunability in strain-engineered tetragonal K0.5Na0.5NbO3 films
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Thin Film Piezoelectrics for MEMS
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The role of domain walls on the dielectric, elastic and piezoelectric properties of ferroelectric ceramics
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Optimization of piezoelectric properties for [001]c poled 0.94Pb(Zn1/3Nb2/3)O3–0.06PbTiO3 single crystals
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Inverse Domain‐Size Dependence of Piezoelectricity in Ferroelectric Crystals
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Direct observation of weakened interface clamping effect enabled ferroelastic domain switching
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A thermodynamic potential and the temperature-composition phase diagram for single-crystalline K _1- _x Na _x NbO ₃ (0 ≤ x ≤ 0.5)
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Control of polarization in bulk ferroelectrics by mechanical dislocation imprint
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Optimizing K0.5Na0.5NbO3 Single Crystal by Engineering Piezoelectric Anisotropy
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Phase-Field Method of Phase Transitions/Domain Structures in Ferroelectric Thin Films: A Review
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High performance high-power textured Mn/Cu-doped PIN-PMN-PT ceramics
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Effect of substrate constraint on the stability and evolution of ferroelectric domain structures in thin films
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Chiral polarization textures induced by the flexoelectric effect in ferroelectric nanocylinders
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Domain Evolution and Piezoelectric Response across Thermotropic Phase Boundary in (K,Na)NbO₃-Based Epitaxial Thin Films
journal, April 2017

Strain, temperature, and electric-field effects on the phase transition and piezoelectric responses of K_0.5Na_0.5NbO₃ thin films
journal, April 2018

Effect of electrical boundary conditions on ferroelectric domain structures in thin films
journal, July 2002

Thickness-Dependent Evolution of Piezoresponses and Stripe 90° Domains in (101)-Oriented Ferroelectric PbTiO₃ Thin Films
journal, July 2018

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

Induced giant piezoelectricity in centrosymmetric oxides
journal, February 2022

Enhanced piezoelectric properties of barium titanate single crystals with different engineered-domain sizes
journal, July 2005

Perspective on the Development of Lead-free Piezoceramics
journal, June 2009

Giant piezoelectricity in oxide thin films with nanopillar structure
journal, July 2020

Strain engineering of monoclinic domains in K _x Na_1−xNbO₃ epitaxial layers: a pathway to enhanced piezoelectric properties
journal, May 2017

Enhanced electromechanical response of ferroelectrics due to charged domain walls
journal, January 2012

Transparent ferroelectric crystals with ultrahigh piezoelectricity
journal, January 2020

Size and scaling effects in barium titanate. An overview
journal, September 2020

Electric-field-, temperature-, and stress-induced phase transitions in relaxor ferroelectric single crystals
journal, January 2006

Thermodynamic theory of epitaxial ferroelectric thin films with dense domain structures
journal, November 2001

Temperature dependence of three-dimensional domain wall arrangement in ferroelectric K_0.9Na_0.1NbO₃ epitaxial thin films
journal, November 2020

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

Substrate Clamping Effects on Irreversible Domain Wall Dynamics in Lead Zirconate Titanate Thin Films
journal, April 2012

Recent Developments in Piezoelectric Crystals
journal, September 2018

The piezoelectric response of nanotwinned BaTiO ₃
journal, February 2009

Microscopic piezoelectric behavior of clamped and membrane (001) PMN-30PT thin films
journal, November 2021

Influence of domain size on the scaling effects in Pb(Mg1/3Nb2/3)O3–PbTiO3 ferroelectric crystals
journal, June 2011

Piezoresponse force microscopy and nanoferroic phenomena
journal, April 2019

Ultra-large electric field–induced strain in potassium sodium niobate crystals
journal, March 2020

Monoclinic (K,Na)NbO₃ Ferroelectric Phase in Epitaxial Films
journal, August 2017