Accelerated Discovery of Large Electrostrains in BaTiO 3 ‐Based Piezoelectrics Using Active Learning

Yuan, Ruihao; Liu, Zhen; Balachandran, Prasanna V.; Xue, Deqing; Zhou, Yumei; Ding, Xiangdong; Sun, Jun; Xue, Dezhen; Lookman, Turab

doi:10.1002/adma.201702884

Title: Accelerated Discovery of Large Electrostrains in BaTiO ₃ ‐Based Piezoelectrics Using Active Learning

Abstract

Abstract A key challenge in guiding experiments toward materials with desired properties is to effectively navigate the vast search space comprising the chemistry and structure of allowed compounds. Here, it is shown how the use of machine learning coupled to optimization methods can accelerate the discovery of new Pb‐free BaTiO ₃ (BTO‐) based piezoelectrics with large electrostrains. By experimentally comparing several design strategies, it is shown that the approach balancing the trade‐off between exploration (using uncertainties) and exploitation (using only model predictions) gives the optimal criterion leading to the synthesis of the piezoelectric (Ba _0.84 Ca _0.16 )(Ti _0.90 Zr _0.07 Sn _0.03 )O ₃ with the largest electrostrain of 0.23% in the BTO family. Using Landau theory and insights from density functional theory, it is uncovered that the observed large electrostrain is due to the presence of Sn, which allows for the ease of switching of tetragonal domains under an electric field.

Authors:

Yuan, Ruihao ^[1]; Liu, Zhen ^[2]; Balachandran, Prasanna V. ^[2]; Xue, Deqing ^[1]; Zhou, Yumei ^[1]; Ding, Xiangdong ^[1]; Sun, Jun ^[1]; Xue, Dezhen ^[1]; Lookman, Turab ^[2]

State Key Laboratory for Mechanical Behavior of Materials Xi'an Jiaotong University Xi'an 710049 China
Theoretical Division Los Alamos National Laboratory Los Alamos NM 87545 USA

Publication Date:: Mon Jan 08 00:00:00 EST 2018

Sponsoring Org.:: USDOE

OSTI Identifier:: 1420192

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Advanced Materials

Additional Journal Information:: Journal Name: Advanced Materials Journal Volume: 30 Journal Issue: 7; Journal ID: ISSN 0935-9648

Publisher:: Wiley Blackwell (John Wiley & Sons)

Country of Publication:: Germany

Language:: English

Citation Formats


                    Yuan, Ruihao, Liu, Zhen, Balachandran, Prasanna V., Xue, Deqing, Zhou, Yumei, Ding, Xiangdong, Sun, Jun, Xue, Dezhen, and Lookman, Turab. Accelerated Discovery of Large Electrostrains in BaTiO 3 ‐Based Piezoelectrics Using Active Learning.  Germany: N. p., 2018. 
Web.  doi:10.1002/adma.201702884.

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                    Yuan, Ruihao, Liu, Zhen, Balachandran, Prasanna V., Xue, Deqing, Zhou, Yumei, Ding, Xiangdong, Sun, Jun, Xue, Dezhen, & Lookman, Turab. Accelerated Discovery of Large Electrostrains in BaTiO 3 ‐Based Piezoelectrics Using Active Learning.  Germany.  https://doi.org/10.1002/adma.201702884

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                    Yuan, Ruihao, Liu, Zhen, Balachandran, Prasanna V., Xue, Deqing, Zhou, Yumei, Ding, Xiangdong, Sun, Jun, Xue, Dezhen, and Lookman, Turab. Mon .  
"Accelerated Discovery of Large Electrostrains in BaTiO 3 ‐Based Piezoelectrics Using Active Learning".  Germany.  https://doi.org/10.1002/adma.201702884.

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@article{osti_1420192,

  title        = {Accelerated Discovery of Large Electrostrains in BaTiO 3 ‐Based Piezoelectrics Using Active Learning},

  author       = {Yuan, Ruihao and Liu, Zhen and Balachandran, Prasanna V. and Xue, Deqing and Zhou, Yumei and Ding, Xiangdong and Sun, Jun and Xue, Dezhen and Lookman, Turab},

  abstractNote = {Abstract A key challenge in guiding experiments toward materials with desired properties is to effectively navigate the vast search space comprising the chemistry and structure of allowed compounds. Here, it is shown how the use of machine learning coupled to optimization methods can accelerate the discovery of new Pb‐free BaTiO 3 (BTO‐) based piezoelectrics with large electrostrains. By experimentally comparing several design strategies, it is shown that the approach balancing the trade‐off between exploration (using uncertainties) and exploitation (using only model predictions) gives the optimal criterion leading to the synthesis of the piezoelectric (Ba 0.84 Ca 0.16 )(Ti 0.90 Zr 0.07 Sn 0.03 )O 3 with the largest electrostrain of 0.23% in the BTO family. Using Landau theory and insights from density functional theory, it is uncovered that the observed large electrostrain is due to the presence of Sn, which allows for the ease of switching of tetragonal domains under an electric field.},

  doi          = {10.1002/adma.201702884},

  journal      = {Advanced Materials},

  number       = 7,

  volume       = 30,

  place        = {Germany},

  year         = {Mon Jan 08 00:00:00 EST 2018},

  month        = {Mon Jan 08 00:00:00 EST 2018}

}

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Title: Accelerated Discovery of Large Electrostrains in BaTiO 3 ‐Based Piezoelectrics Using Active Learning

Abstract

Citation Formats

Lead-free piezoceramics journal, October 2004

High electrostrictive coefficient Q 33 in lead-free Ba(Zr 0.2 Ti 0.8 )O 3 - x (Ba 0.7 Ca 0.3 )TiO 3 piezoelectric ceramics journal, December 2014

Polymorphic structure evolution and large piezoelectric response of lead-free (Ba,Ca)(Zr,Ti)O 3 ceramics journal, March 2014

Origin of the large piezoelectric activity in ( 1 − x ) Ba ( Z r 0.2 T i 0.8 ) O 3 − x ( B a 0.7 C a 0.3 ) Ti O 3 ceramics journal, March 2015

Rational Co-Design of Polymer Dielectrics for Energy Storage journal, May 2016

Accelerated search for materials with targeted properties by adaptive design journal, April 2016

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

Phase-Field Models for Microstructure Evolution journal, August 2002

Thermodynamics of polar anisotropy in morphotropic ferroelectric solid solutions journal, January 2010

Special points for Brillouin-zone integrations journal, June 1976

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Transferring lead-free piezoelectric ceramics into application journal, June 2015

Ferroelectric Ceramics: History and Technology journal, April 1999

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

The Illusion of Distribution-Free Small-Sample Classification in Genomics journal, August 2011

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal, July 2013

High-Speed Electrically Actuated Elastomers with Strain Greater Than 100% journal, February 2000

Lead-free piezoelectric ceramics: Alternatives for PZT? journal, February 2007

Elastic, piezoelectric, and dielectric properties of Ba(Zr 0.2 Ti 0.8 )O 3 -50(Ba 0.7 Ca 0.3 )TiO 3 Pb-free ceramic at the morphotropic phase boundary journal, March 2011

Large electrostrain near the phase transition temperature of (Bi0.5Na0.5)TiO3–SrTiO3 ferroelectric ceramics journal, June 2008

The high-throughput highway to computational materials design journal, February 2013

Accelerated search for BaTiO 3 -based piezoelectrics with vertical morphotropic phase boundary using Bayesian learning journal, November 2016

Relationship between electromechanical properties and phase diagram in the Ba(Zr0.2Ti0.8)O3–x(Ba0.7Ca0.3)TiO3 lead-free piezoceramic journal, November 2014

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal, April 2008

Efficient Global Optimization of Expensive Black-Box Functions journal, January 1998

Recent advances in surrogate-based optimization journal, January 2009

Potassium–Sodium Niobate Lead-Free Piezoelectric Materials: Past, Present, and Future of Phase Boundaries journal, March 2015

Enhancement of electric field-induced strain in BaTiO 3 ceramics through grain size optimization : Enhancement of electric field-induced strain in BaTiO journal, September 2014

Adaptive Strategies for Materials Design using Uncertainties journal, January 2016

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Machine-learning-assisted materials discovery using failed experiments journal, May 2016

Statistical inference and adaptive design for materials discovery journal, June 2017

Optimal experimental design for materials discovery journal, March 2017

Giant electric-field-induced strains in lead-free ceramics for actuator applications – status and perspective journal, May 2012

Temperature-Insensitive (K,Na)NbO 3 -Based Lead-Free Piezoactuator Ceramics journal, March 2013

Giant Strains in Non-Textured (Bi 1/2 Na 1/2 )TiO 3 -Based Lead-Free Ceramics journal, November 2015

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory journal, June 2010

Materials science: Lead-free at last journal, October 2004

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

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Title: Accelerated Discovery of Large Electrostrains in BaTiO ₃ ‐Based Piezoelectrics Using Active Learning

Lead-free piezoceramics
journal, October 2004

High electrostrictive coefficient Q ₃₃ in lead-free Ba(Zr _0.2 Ti _0.8 )O ₃ - x (Ba _0.7 Ca _0.3 )TiO ₃ piezoelectric ceramics
journal, December 2014

Polymorphic structure evolution and large piezoelectric response of lead-free (Ba,Ca)(Zr,Ti)O ₃ ceramics
journal, March 2014

Origin of the large piezoelectric activity in $(1 - x) Ba (Z r_{0.2} T i_{0.8}) O_{3} − x (B a_{0.7} C a_{0.3}) Ti O_{3}$ ceramics
journal, March 2015

Rational Co-Design of Polymer Dielectrics for Energy Storage
journal, May 2016

Accelerated search for materials with targeted properties by adaptive design
journal, April 2016

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

Phase-Field Models for Microstructure Evolution
journal, August 2002

Thermodynamics of polar anisotropy in morphotropic ferroelectric solid solutions
journal, January 2010

Special points for Brillouin-zone integrations
journal, June 1976

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Transferring lead-free piezoelectric ceramics into application
journal, June 2015

Ferroelectric Ceramics: History and Technology
journal, April 1999

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

The Illusion of Distribution-Free Small-Sample Classification in Genomics
journal, August 2011

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

High-Speed Electrically Actuated Elastomers with Strain Greater Than 100%
journal, February 2000

Lead-free piezoelectric ceramics: Alternatives for PZT?
journal, February 2007

Elastic, piezoelectric, and dielectric properties of Ba(Zr _0.2 Ti _0.8 )O ₃ -50(Ba _0.7 Ca _0.3 )TiO ₃ Pb-free ceramic at the morphotropic phase boundary
journal, March 2011

Large electrostrain near the phase transition temperature of (Bi0.5Na0.5)TiO3–SrTiO3 ferroelectric ceramics
journal, June 2008

The high-throughput highway to computational materials design
journal, February 2013

Accelerated search for BaTiO ₃ -based piezoelectrics with vertical morphotropic phase boundary using Bayesian learning
journal, November 2016

Relationship between electromechanical properties and phase diagram in the Ba(Zr0.2Ti0.8)O3–x(Ba0.7Ca0.3)TiO3 lead-free piezoceramic
journal, November 2014

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Efficient Global Optimization of Expensive Black-Box Functions
journal, January 1998

Recent advances in surrogate-based optimization
journal, January 2009

Potassium–Sodium Niobate Lead-Free Piezoelectric Materials: Past, Present, and Future of Phase Boundaries
journal, March 2015

Enhancement of electric field-induced strain in BaTiO ₃ ceramics through grain size optimization : Enhancement of electric field-induced strain in BaTiO
journal, September 2014

Adaptive Strategies for Materials Design using Uncertainties
journal, January 2016

Theory of polarization of crystalline solids
journal, January 1993

Rational design of all organic polymer dielectrics
journal, September 2014

Phase transitions and the piezoelectricity around morphotropic phase boundary in Ba(Zr _0.2 Ti _0.8 )O ₃ -x(Ba _0.7 Ca _0.3 )TiO ₃ lead-free solid solution
journal, October 2014

Machine-learning-assisted materials discovery using failed experiments
journal, May 2016

Statistical inference and adaptive design for materials discovery
journal, June 2017

Optimal experimental design for materials discovery
journal, March 2017

Giant electric-field-induced strains in lead-free ceramics for actuator applications – status and perspective
journal, May 2012

Temperature-Insensitive (K,Na)NbO ₃ -Based Lead-Free Piezoactuator Ceramics
journal, March 2013

Giant Strains in Non-Textured (Bi _1/2 Na _1/2 )TiO ₃ -Based Lead-Free Ceramics
journal, November 2015

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory
journal, June 2010

Materials science: Lead-free at last
journal, October 2004

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

Nanograined Half-Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High-Throughput Statistical Study
journal, September 2014

Large Strain in Relaxor/Ferroelectric Composite Lead-Free Piezoceramics
journal, April 2015