Epitaxial Strain Control of Relaxor Ferroelectric Phase Evolution

Kim, Jieun; Takenaka, Hiroyuki; Qi, Yubo; Damodaran, Anoop R.; Fernandez, Abel; Gao, Ran; McCarter, Margaret R.; Saremi, Sahar; Chung, Linh; Rappe, Andrew M.; Martin, Lane W.

doi:10.1002/adma.201901060

Title: Epitaxial Strain Control of Relaxor Ferroelectric Phase Evolution

Journal Article · 10 April 2019 · Advanced Materials

DOI: https://doi.org/10.1002/adma.201901060 · OSTI ID:1633233

^[1]; Takenaka, Hiroyuki ^[2]; Qi, Yubo ^[3]; Damodaran, Anoop R. ^[1]; Fernandez, Abel ^[1]; Gao, Ran ^[1]; McCarter, Margaret R. ^[1]; Saremi, Sahar ^[1]; Chung, Linh ^[1]; Rappe, Andrew M. ^[3]; Martin, Lane W. ^[4]

Univ. of California, Berkeley, CA (United States)
Univ. of Nebraska, Lincoln, NE (United States)
Univ. of Pennsylvania, Philadelphia, PA (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Understanding and ultimately controlling the large electromechanical effects in relaxor ferroelectrics requires intimate knowledge of how the local-polar order evolves under applied stimuli. Here, the biaxial-strain-induced evolution of and correlations between polar structures and properties in epitaxial films of the prototypical relaxor ferroelectric 0.68PbMg_1/3Nb_2/3O₃–0.32PbTiO₃ are investigated. X-ray diffuse-scattering studies reveal an evolution from a butterfly- to disc-shaped pattern and an increase in the correlation-length from ≈8 to ≈25 nm with increasing compressive strain. Molecular-dynamics simulations reveal the origin of the changes in the diffuse-scattering patterns and that strain induces polarization rotation and the merging of the polar order. As the magnitude of the strain is increased, relaxor behavior is gradually suppressed but is not fully quenched. Analysis of the dynamic evolution of dipole alignment in the simulations reveals that, while, for most unit-cell chemistries and configurations, strain drives a tendency toward more ferroelectric-like order, there are certain unit cells that become more disordered under strain, resulting in stronger competition between ordered and disordered regions and enhanced overall susceptibilities. Ultimately, this implies that deterministic creation of specific local chemical configurations could be an effective way to enhance relaxor performance.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); US Department of the Navy, Office of Naval Research (ONR); US Army Research Office (ARO); National Science Foundation (NSF); Gordon and Betty Moore Foundation (GBMF); USDOD

Grant/Contract Number:: AC02-05CH11231; FG02‐07ER46431; SC0012375; AC02‐06CH11357; N00014‐17‐1‐2574; W911NF‐14‐1‐0104; OISE‐1545907; DMR‐1719353; DMR‐1708615; GBMF5307; AC02‐05CH11231

OSTI ID:: 1633233

Alternate ID(s):: OSTI ID: 1506136

Journal Information:: Advanced Materials, Vol. 31, Issue 21; ISSN 0935-9648

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 22 works

Citation information provided by
Web of Science

References (49)

The giant electromechanical response in ferroelectric relaxors as a critical phenomenon Kutnjak, Z.; Petzelt, J.; Blinc, R. Nature, Vol. 441, Issue 7096 https://doi.org/10.1038/nature04854	journal	June 2006
Intermediate temperature scale T ∗ in lead-based relaxor systems Dkhil, B.; Gemeiner, P.; Al-Barakaty, A. Physical Review B, Vol. 80, Issue 6 https://doi.org/10.1103/PhysRevB.80.064103	journal	August 2009
Crystalline ferroelectrics with glassy polarization behavior Burns, Gerald; Dacol, F. H. Physical Review B, Vol. 28, Issue 5 https://doi.org/10.1103/PhysRevB.28.2527	journal	September 1983
Ultrahigh piezoelectricity in ferroelectric ceramics by design Li, Fei; Lin, Dabin; Chen, Zibin Nature Materials, Vol. 17, Issue 4 https://doi.org/10.1038/s41563-018-0034-4	journal	March 2018
Thin-film ferroelectric materials and their applications Martin, Lane W.; Rappe, Andrew M. Nature Reviews Materials, Vol. 2, Issue 2 https://doi.org/10.1038/natrevmats.2016.87	journal	November 2016
Tuning Susceptibility via Misfit Strain in Relaxed Morphotropic Phase Boundary PbZr _1-x Ti _x O ₃ Epitaxial Thin Films Agar, J. C.; Mangalam, R. V. K.; Damodaran, A. R. Advanced Materials Interfaces, Vol. 1, Issue 5 https://doi.org/10.1002/admi.201400098	journal	May 2014
Pressure-Induced Suppression of the Diffuse Scattering in the Model Relaxor Ferroelectric P b M g 1 / 3 N b 2 / 3 O 3 Chaabane, B.; Kreisel, J.; Dkhil, B. Physical Review Letters, Vol. 90, Issue 25 https://doi.org/10.1103/PhysRevLett.90.257601	journal	June 2003
Electric-field-induced redistribution of polar nano-regions in a relaxor ferroelectric Xu, Guangyong; Zhong, Z.; Bing, Y. Nature Materials, Vol. 5, Issue 2 https://doi.org/10.1038/nmat1560	journal	January 2006
Ultrahigh strain and piezoelectric behavior in relaxor based ferroelectric single crystals Park, Seung-Eek; Shrout, Thomas R. Journal of Applied Physics, Vol. 82, Issue 4 https://doi.org/10.1063/1.365983	journal	August 1997
Ferroelectricity and Self-Polarization in Ultrathin Relaxor Ferroelectric Films Miao, Peixian; Zhao, Yonggang; Luo, Nengneng Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep19965	journal	January 2016
X-ray and neutron diffraction investigations of the structural phase transformation sequence under electric field in 0.7Pb(Mg1∕3Nb2∕3)-0.3PbTiO3 crystal Bai, Feiming; Wang, Naigang; Li, Jiefang Journal of Applied Physics, Vol. 96, Issue 3 https://doi.org/10.1063/1.1766087	journal	August 2004
The relation of local order to material properties in relaxor ferroelectrics Krogstad, M. J.; Gehring, P. M.; Rosenkranz, S. Nature Materials, Vol. 17, Issue 8 https://doi.org/10.1038/s41563-018-0112-7	journal	June 2018
Properties of Epitaxial Films Made of Relaxor Ferroelectrics Prosandeev, S.; Wang, Dawei; Bellaiche, L. Physical Review Letters, Vol. 111, Issue 24 https://doi.org/10.1103/PhysRevLett.111.247602	journal	December 2013
Diffuse X-Ray Scattering Study of Lead Magnesium Niobate Single Crystals You, H.; Zhang, Q. M. Physical Review Letters, Vol. 79, Issue 20 https://doi.org/10.1103/PhysRevLett.79.3950	journal	November 1997
Crystal Structure and Pair Potentials: A Molecular-Dynamics Study Parrinello, M.; Rahman, A. Physical Review Letters, Vol. 45, Issue 14 https://doi.org/10.1103/PhysRevLett.45.1196	journal	October 1980
Three-dimensional mapping of diffuse scattering in Pb ( Zn 1 ∕ 3 Nb 2 ∕ 3 ) O 3 − x Pb Ti O 3 Xu, Guangyong; Zhong, Z.; Hiraka, H. Physical Review B, Vol. 70, Issue 17 https://doi.org/10.1103/PhysRevB.70.174109	journal	November 2004
Relationship between Local Structure and Relaxor Behavior in Perovskite Oxides Grinberg, Ilya; Juhás, Pavol; Davies, Peter K. Physical Review Letters, Vol. 99, Issue 26 https://doi.org/10.1103/PhysRevLett.99.267603	journal	December 2007
Relaxorferroelectrics: An overview Cross, L. Eric Ferroelectrics, Vol. 151, Issue 1 https://doi.org/10.1080/00150199408244755	journal	January 1994
Low-temperature relaxor state induced by epitaxial compression in PbSc 0.5 Nb 0.5 O 3 films Tyunina, M.; Levoska, J.; Janolin, P. -E. Physical Review B, Vol. 87, Issue 22 https://doi.org/10.1103/PhysRevB.87.224107	journal	June 2013
Visualization of dielectric constant-electric field-temperature phase maps for imprinted relaxor ferroelectric thin films Frederick, J. C.; Kim, T. H.; Maeng, W. Applied Physics Letters, Vol. 108, Issue 13 https://doi.org/10.1063/1.4944774	journal	March 2016
Diffuse scattering in relaxor ferroelectrics: true three-dimensional mapping, experimental artefacts and modelling Bosak, A.; Chernyshov, D.; Vakhrushev, Sergey Acta Crystallographica Section A Foundations of Crystallography, Vol. 68, Issue 1 https://doi.org/10.1107/S0108767311040281	journal	November 2011
Anisotropic Local Correlations and Dynamics in a Relaxor Ferroelectric Takenaka, Hiroyuki; Grinberg, Ilya; Rappe, Andrew M. Physical Review Letters, Vol. 110, Issue 14 https://doi.org/10.1103/PhysRevLett.110.147602	journal	April 2013
Do we need the Ether of Polar Nanoregions? Hlinka, J. Journal of Advanced Dielectrics, Vol. 02, Issue 02 https://doi.org/10.1142/S2010135X12410068	journal	April 2012
Perovskite phase stabilization in epitaxial Pb(Mg1/3Nb2/3)O3–PbTiO3 films by deposition onto vicinal (001) SrTiO3 substrates Bu, S. D.; Lee, M. K.; Eom, C. B. Applied Physics Letters, Vol. 79, Issue 21 https://doi.org/10.1063/1.1414293	journal	November 2001
In-situ neutron diffraction study of Pb(In _1/2 Nb _1/2 )O ₃ -Pb(Mg _1/3 Nb _2/3 )O ₃ -PbTiO ₃ single crystals under uniaxial mechanical stress Li, Qian; Liu, Yun; Luzin, Vladimir Journal of Applied Physics, Vol. 111, Issue 8 https://doi.org/10.1063/1.4706563	journal	April 2012
Observation of Nanoscale 180 ° Stripe Domains in Ferroelectric P b T i O 3 Thin Films Streiffer, S. K.; Eastman, J. A.; Fong, D. D. Physical Review Letters, Vol. 89, Issue 6 https://doi.org/10.1103/PhysRevLett.89.067601	journal	July 2002
Effect of Mechanical Boundary Conditions on Phase Diagrams of Epitaxial Ferroelectric Thin Films Pertsev, N. A.; Zembilgotov, A. G.; Tagantsev, A. K. Physical Review Letters, Vol. 80, Issue 9 https://doi.org/10.1103/PhysRevLett.80.1988	journal	March 1998
Uniaxial-stress induced phase transitions in [001]C-poled 0.955Pb(Zn1∕3Nb2∕3)O3–0.045PbTiO3 Janolin, Pierre-Eymeric; Dkhil, Brahim; Davis, Matthew Applied Physics Letters, Vol. 90, Issue 15 https://doi.org/10.1063/1.2721856	journal	April 2007
Self-Accommodation of Ionic Size-Effect Atomic Displacements in Antiferroelectric Order in Relaxor Lead Scandium Niobate Takesue, Naohisa; Fujii, Yasuhiko; Ichihara, Masaki Physical Review Letters, Vol. 82, Issue 18 https://doi.org/10.1103/PhysRevLett.82.3709	journal	May 1999
Phase instability induced by polar nanoregions in a relaxor ferroelectric system Xu, Guangyong; Wen, Jinsheng; Stock, C. Nature Materials, Vol. 7, Issue 7 https://doi.org/10.1038/nmat2196	journal	May 2008
Relationship between local structure and phase transitions of a disordered solid solution Grinberg, Ilya; Cooper, Valentino R.; Rappe, Andrew M. Nature, Vol. 419, Issue 6910 https://doi.org/10.1038/nature01115	journal	October 2002
Effect of mechanical constraint on the dielectric and piezoelectric behavior of epitaxial Pb(Mg1/3Nb2/3)O3(90%)–PbTiO3(10%) relaxor thin films Nagarajan, V.; Ganpule, C. S.; Nagaraj, B. Applied Physics Letters, Vol. 75, Issue 26 https://doi.org/10.1063/1.125576	journal	December 1999
Seeing the forest and the trees Takenaka, Hiroyuki; Grinberg, Ilya; Rappe, Andrew M. Nature Materials, Vol. 17, Issue 8 https://doi.org/10.1038/s41563-018-0117-2	journal	June 2018
Neutron elastic diffuse scattering study of Pb ( Mg 1 / 3 Nb 2 / 3 ) O 3 Xu, Guangyong; Shirane, G.; Copley, J. R. D. Physical Review B, Vol. 69, Issue 6 https://doi.org/10.1103/PhysRevB.69.064112	journal	February 2004
Epitaxial Ferroelectric Heterostructures Fabricated by Selective Area Epitaxy of SrRuO3 Using an MgO Mask Karthik, J.; Damodaran, Anoop R.; Martin, Lane W. Advanced Materials, Vol. 24, Issue 12 https://doi.org/10.1002/adma.201104697	journal	February 2012
Pressure-Induced Crossover from Long- to Short-Range Order in Compositionally Disordered Soft Mode Ferroelectrics Samara, G. A. Physical Review Letters, Vol. 77, Issue 2 https://doi.org/10.1103/PhysRevLett.77.314	journal	July 1996
Relaxor Ferroelectrics: Back to the Single-Soft-Mode Picture Hehlen, B.; Al-Sabbagh, M.; Al-Zein, A. Physical Review Letters, Vol. 117, Issue 15 https://doi.org/10.1103/PhysRevLett.117.155501	journal	October 2016
Composition dependence of the diffuse scattering in the relaxor ferroelectric compound ( 1 − x ) Pb ( Mg 1 ∕ 3 Nb 2 ∕ 3 ) O 3 − x PbTiO 3 ( 0 ≤ x ≤ 0.40 ) Matsuura, M.; Hirota, K.; Gehring, P. M. Physical Review B, Vol. 74, Issue 14 https://doi.org/10.1103/PhysRevB.74.144107	journal	October 2006
Neutron scattering study of the relaxor ferroelectric ( 1 − x ) Pb ( Zn 1 / 3 Nb 2 / 3 ) O 3 − x PbTiO 3 La-Orauttapong, D.; Toulouse, J.; Ye, Z. -G. Physical Review B, Vol. 67, Issue 13 https://doi.org/10.1103/PhysRevB.67.134110	journal	April 2003
Reinterpretation of the bond-valence model with bond-order formalism: An improved bond-valence-based interatomic potential for PbTiO 3 Liu, Shi; Grinberg, Ilya; Takenaka, Hiroyuki Physical Review B, Vol. 88, Issue 10 https://doi.org/10.1103/PhysRevB.88.104102	journal	September 2013
First-principles studies of the local structure and relaxor behavior of Pb ( Mg 1 / 3 Nb 2 / 3 ) O 3 − PbTiO 3 -derived ferroelectric perovskite solid solutions Tan, Hengxin; Takenaka, Hiroyuki; Xu, Changsong Physical Review B, Vol. 97, Issue 17 https://doi.org/10.1103/PhysRevB.97.174101	journal	May 2018
Molecular Dynamics Study of Dielectric Response in a Relaxor Ferroelectric Grinberg, Ilya; Shin, Young-Han; Rappe, Andrew M. Physical Review Letters, Vol. 103, Issue 19 https://doi.org/10.1103/PhysRevLett.103.197601	journal	November 2009
Role of substrate on the dielectric and piezoelectric behavior of epitaxial lead magnesium niobate-lead titanate relaxor thin films Nagarajan, V.; Alpay, S. P.; Ganpule, C. S. Applied Physics Letters, Vol. 77, Issue 3 https://doi.org/10.1063/1.127002	journal	July 2000
Negative-pressure-induced enhancement in a freestanding ferroelectric Wang, Jin; Wylie-van Eerd, Ben; Sluka, Tomas Nature Materials, Vol. 14, Issue 10 https://doi.org/10.1038/nmat4365	journal	August 2015
Slush-like polar structures in single-crystal relaxors Takenaka, Hiroyuki; Grinberg, Ilya; Liu, Shi Nature, Vol. 546, Issue 7658 https://doi.org/10.1038/nature22068	journal	June 2017
Strain Tuning of Ferroelectric Thin Films Schlom, Darrell G.; Chen, Long-Qing; Eom, Chang-Beom Annual Review of Materials Research, Vol. 37, Issue 1 https://doi.org/10.1146/annurev.matsci.37.061206.113016	journal	August 2007
Seeing the forest and the trees Gordon, D. M.; Heller, N. E. Behavioral Ecology, Vol. 23, Issue 5 https://doi.org/10.1093/beheco/ars046	journal	April 2012
Reinterpretation of bond-valence model with bond-order formalism: an improved bond-valence based interatomic potential for PbTiO$_3$ Liu, Shi; Grinberg, Ilya; Takenaka, Hiroyuki arXiv https://doi.org/10.48550/arxiv.1211.5166	text	January 2012
Anisotropic Local Correlations and Dynamics in a Relaxor Ferroelectric Takenaka, Hiroyuki; Grinberg, Ilya; Rappe, Andrew M. arXiv https://doi.org/10.48550/arxiv.1212.0867	text	January 2012

Cited By (1)

Emerging Conductive Atomic Force Microscopy for Metal Halide Perovskite Materials and Solar Cells Si, Haonan; Zhang, Suicai; Ma, Shuangfei Advanced Energy Materials, Vol. 10, Issue 10 https://doi.org/10.1002/aenm.201903922	journal	March 2020