Operando single crystal neutron diffraction reveals insight into the field response mechanisms in the hydrogen-bonded KH2PO4 ferroelectric

Fancher, Christopher M.; Hoffmann, Christina M.; Wang, Xiaoping P.; Daemen, Luke L.; Schultz, Arthur J.

doi:10.1063/5.0035866

Title: Operando single crystal neutron diffraction reveals insight into the field response mechanisms in the hydrogen-bonded KH₂PO₄ ferroelectric

Journal Article · Mon Feb 08 00:00:00 EST 2021 · APL Materials

DOI:https://doi.org/10.1063/5.0035866· OSTI ID:1766373

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^[1]; Daemen, Luke L. ^[1];

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Argonne National Lab. (ANL), Lemont, IL (United States)

The mechanism that facilitates polarization reorientation in KH₂PO₄ (KDP) was investigated using operando single-crystal neutron diffraction. Diffraction data were measured from a KDP single crystal during the application of alternating electric fields and were then binned into 40 increments to enable field-dependent single-crystal structure refinements. The field-dependent structures are compared with an as-grown crystal to determine how the lattice and atomic sites evolve in response to the applied electric fields. These analyses provide evidence that the reorientation of the macroscopic polarization is facilitated through a cooperative change in hydrogen bonding, which results in the reversal of the spontaneous dipole. In addition, a decrease in secondary extinction near the coercive field indicates that the inversion of the macroscopic polarization is achieved through the nucleation and subsequent growth of new domains.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1766373

Alternate ID(s):: OSTI ID: 1765019

Journal Information:: APL Materials, Vol. 9, Issue 2; ISSN 2166-532X

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (33)

Event-based processing of neutron scattering data Peterson, Peter F.; Campbell, Stuart I.; Reuter, Michael A. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 803 https://doi.org/10.1016/j.nima.2015.09.016	journal	December 2015
CrystalPlan : an experiment-planning tool for crystallography Zikovsky, Janik; Peterson, Peter F.; Wang, Xiaoping P. Journal of Applied Crystallography, Vol. 44, Issue 2 https://doi.org/10.1107/s0021889811007102	journal	March 2011
Robust ferroelectric properties of organic croconic acid films grown on spintronically relevant substrates Mohapatra, Sambit; Da Costa, Victor; Avedissian, Garen Materials Advances, Vol. 1, Issue 3 https://doi.org/10.1039/d0ma00147c	journal	January 2020
Neutron and X-ray investigations of the Jahn–Teller switch in partially deuterated ammonium copper Tutton salt, (NH ₄ ) ₂ [Cu(H ₂ O) ₆ ](SO ₄ ) ₂ Jørgensen, Mads R. V.; Piccoli, Paula M. B.; Hathwar, Venkatesha R. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 73, Issue 1 https://doi.org/10.1107/S2052520616018412	journal	January 2017
Proton mobility and electrophysical properties of ferroelectrics with hydrogen bonds Gavrilova, N. D.; Novik, V. K.; Lotonov, A. M. Ferroelectrics, Vol. 167, Issue 1 https://doi.org/10.1080/00150199508232309	journal	May 1995
Analysis of misfit relaxation in heteroepitaxial BaTiO ₃ thin films Suzuki, Toshimasa; Nishi, Yuji; Fujimoto, Masayuki Philosophical Magazine A, Vol. 79, Issue 10 https://doi.org/10.1080/01418619908214294	journal	October 1999
Switching process in ferroelectric-ferroelastic crystals: Velocities of needle shaped domains in KDP Bornarel, J. Ferroelectrics, Vol. 9, Issue 1 https://doi.org/10.1080/00150197508237723	journal	January 1975
Electric-field-induced structural changes in ${KH}_{2} {PO}_{4}$ at room temperature and at 167 K van Reeuwijk, S. J.; Puig-Molina, A.; Graafsma, H. Physical Review B, Vol. 64, Issue 13 https://doi.org/10.1103/physrevb.64.134105	journal	September 2001
Above-room-temperature ferroelectricity and antiferroelectricity in benzimidazoles Horiuchi, Sachio; Kagawa, Fumitaka; Hatahara, Kensuke Nature Communications, Vol. 3, Issue 1 https://doi.org/10.1038/ncomms2322	journal	January 2012
Suppression of switchable polarization in KDP by ionizing radiation Usher, T. D. Physical Review B, Vol. 58, Issue 5 https://doi.org/10.1103/physrevb.58.2462	journal	August 1998
On the use of least-squares restraints for origin fixing in polar space groups Flack, H. D.; Schwarzenbach, D. Acta Crystallographica Section A Foundations of Crystallography, Vol. 44, Issue 4 https://doi.org/10.1107/s0108767388002697	journal	July 1988
Ferroelectric materials for electromechanical transducer applications Cross, Leslie Eric Materials Chemistry and Physics, Vol. 43, Issue 2 https://doi.org/10.1016/0254-0584(95)01617-4	journal	February 1996
Supramolecular ferroelectrics Tayi, Alok S.; Kaeser, Adrien; Matsumoto, Michio Nature Chemistry, Vol. 7, Issue 4 https://doi.org/10.1038/nchem.2206	journal	March 2015
Acoustically driven ferroelastic domain switching observed by time-resolved x-ray diffraction Navirian, H.; Enquist, H.; Nüske, R. Physical Review B, Vol. 81, Issue 2 https://doi.org/10.1103/physrevb.81.024113	journal	January 2010
Characterization of domain structures from diffraction profiles in tetragonal ferroelastic ceramics Daniels, J. E.; Jones, J. L.; Finlayson, T. R. Journal of Physics D: Applied Physics, Vol. 39, Issue 24 https://doi.org/10.1088/0022-3727/39/24/029	journal	December 2006
Organic ferroelectrics Horiuchi, Sachio; Tokura, Yoshinori Nature Materials, Vol. 7, Issue 5, p. 357-366 https://doi.org/10.1038/nmat2137	journal	May 2008
Studies of electric field induced structural and electron-density modifications by X-ray diffraction Hansen, Niels K.; Fertey, Pierre; Guillot, Régis Acta Crystallographica Section A Foundations of Crystallography, Vol. 60, Issue 5 https://doi.org/10.1107/s0108767304016897	journal	August 2004
Integration of neutron time-of-flight single-crystal Bragg peaks in reciprocal space Schultz, Arthur J.; Jørgensen, Mads Ry Vogel; Wang, Xiaoping Journal of Applied Crystallography, Vol. 47, Issue 3 https://doi.org/10.1107/s1600576714006372	journal	May 2014
Hydrogen Atom of KH ₂ AsO ₄ Determined by Neutron Diffraction Study Miyoshi, Tatsuki; Akimoto, Tomoshi; Mashiyama, Hiroyuki Journal of the Physical Society of Japan, Vol. 80, Issue 7 https://doi.org/10.1143/jpsj.80.074607	journal	July 2011
The effects of deuteration on the static ferroelectric properties of KH2PO4 (KDP)† Samara, G. A. Ferroelectrics, Vol. 5, Issue 1 https://doi.org/10.1080/00150197308235776	journal	January 1973
XCII. The reflexion of X-rays from imperfect crystals Darwin, C. G. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 43, Issue 257 https://doi.org/10.1080/14786442208633940	journal	May 1922
Switching process in twinned ferroelectric crystals Bornarel, J.; Lajzerowicz, J.; Legrand, J. F. Ferroelectrics, Vol. 7, Issue 1 https://doi.org/10.1080/00150197408238032	journal	January 1974
ShelXle : a Qt graphical user interface for SHELXL Hübschle, Christian B.; Sheldrick, George M.; Dittrich, Birger Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/s0021889811043202	journal	November 2011
Mosaic crystal monochromators for synchrotron radiation instrumentation Freund, Andreas K. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 266, Issue 1-3 https://doi.org/10.1016/0168-9002(88)90430-5	journal	April 1988
A compilation of accurate structural parameters for KDP and DKDP, and a users' guide to their crystal structures Nelmes, R. J.; Tun, Z.; Kuhs, W. F. Ferroelectrics, Vol. 71, Issue 1 https://doi.org/10.1080/00150198708224833	journal	January 1987
High-resolution neutron crystallographic studies of the hydration of the coenzyme cob(II)alamin Jogl, Gerwald; Wang, Xiaoping; Mason, Sax A. Acta Crystallographica Section D Biological Crystallography, Vol. 67, Issue 6 https://doi.org/10.1107/s090744491101496x	journal	May 2011
Electroactive phases of poly(vinylidene fluoride): Determination, processing and applications Martins, P.; Lopes, A. C.; Lanceros-Mendez, S. Progress in Polymer Science, Vol. 39, Issue 4 https://doi.org/10.1016/j.progpolymsci.2013.07.006	journal	April 2014
Comparative tests of neutron monochromators using elastically bent silicon and mosaic crystals Kulda, J.; Wagner, V.; Mikula, P. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 338, Issue 1 https://doi.org/10.1016/0168-9002(94)90162-7	journal	January 1994
Time filtering of event based neutron scattering data: A pathway to study the dynamic structural responses of materials Fancher, C. M.; Hoffmann, C.; Sedov, V. Review of Scientific Instruments, Vol. 89, Issue 9 https://doi.org/10.1063/1.5031798	journal	September 2018
A general theory of X-ray diffraction in crystals Zachariasen, W. H. Acta Crystallographica, Vol. 23, Issue 4 https://doi.org/10.1107/s0365110x67003202	journal	October 1967
Existence of Dislocations at Domain Tips in Ferroelectric Crystal KH ₂ PO ₄ Bornarel, Jean Journal of Applied Physics, Vol. 43, Issue 3 https://doi.org/10.1063/1.1661292	journal	March 1972
Structural evidence for centre-of-mass motion in the ferroelectric fluctuation of KDP and DKDP Nelmes, R. J.; Kuhs, W. F.; Howard, C. J. Journal of Physics C: Solid State Physics, Vol. 18, Issue 32 https://doi.org/10.1088/0022-3719/18/32/001	journal	November 1985
Extinction within the limit of validity of the Darwin transfer equations. I. General formalism for primary and secondary extinction and their applications to spherical crystals Becker, P. J.; Coppens, P. Acta Crystallographica Section A, Vol. 30, Issue 2 https://doi.org/10.1107/s0567739474000337	journal	March 1974

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Title: Operando single crystal neutron diffraction reveals insight into the field response mechanisms in the hydrogen-bonded KH2PO4 ferroelectric

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Title: Operando single crystal neutron diffraction reveals insight into the field response mechanisms in the hydrogen-bonded KH₂PO₄ ferroelectric