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Title: Local atomic order and hierarchical polar nanoregions in a classical relaxor ferroelectric

Abstract

The development of useful structure-function relationships for materials that exhibit correlated nanoscale disorder requires adequately large atomistic models which today are obtained mainly via theoretical simulations. Here, we exploit our recent advances in structure-refinement methodology to demonstrate how such models can be derived directly from simultaneous fitting of 3D diffuse- and total-scattering data, and we use this approach to elucidate the complex nanoscale atomic correlations in the classical relaxor ferroelectric PbMg 1/3Nb 2/3O 3 (PMN). Our results uncover details of ordering of Mg and Nb and reveal a hierarchical structure of polar nanoregions associated with the Pb and Nb displacements. The magnitudes of these displacements and their alignment vary smoothly across the nanoregion boundaries. No spatial correlations were found between the chemical ordering and the polar nanoregions. This work highlights a broadly applicable nanoscale structure-refinement method and provides insights into the structure of PMN that require rethinking its existing contentious models.

Authors:
 [1];  [1];  [2];  [3]; ORCiD logo [4];  [1];  [1];  [1]
  1. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
  2. European Synchrotron Radiation Facility (ESRF), Grenoble (France)
  3. Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Lab. (RAL)
  4. Stony Brook Univ., NY (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1547404
Grant/Contract Number:  
[AC02-06CH11357; SC0012704]
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
[ Journal Volume: 10; Journal Issue: 1]; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
ENGLISH
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Characterization and analytical techniques; Ferroelectrics and multiferroics

Citation Formats

Eremenko, M., Krayzman, V., Bosak, A., Playford, H. Y., Chapman, K. W., Woicik, J. C., Ravel, B., and Levin, I. Local atomic order and hierarchical polar nanoregions in a classical relaxor ferroelectric. United States: N. p., 2019. Web. doi:10.1038/s41467-019-10665-4.
Eremenko, M., Krayzman, V., Bosak, A., Playford, H. Y., Chapman, K. W., Woicik, J. C., Ravel, B., & Levin, I. Local atomic order and hierarchical polar nanoregions in a classical relaxor ferroelectric. United States. doi:10.1038/s41467-019-10665-4.
Eremenko, M., Krayzman, V., Bosak, A., Playford, H. Y., Chapman, K. W., Woicik, J. C., Ravel, B., and Levin, I. Fri . "Local atomic order and hierarchical polar nanoregions in a classical relaxor ferroelectric". United States. doi:10.1038/s41467-019-10665-4. https://www.osti.gov/servlets/purl/1547404.
@article{osti_1547404,
title = {Local atomic order and hierarchical polar nanoregions in a classical relaxor ferroelectric},
author = {Eremenko, M. and Krayzman, V. and Bosak, A. and Playford, H. Y. and Chapman, K. W. and Woicik, J. C. and Ravel, B. and Levin, I.},
abstractNote = {The development of useful structure-function relationships for materials that exhibit correlated nanoscale disorder requires adequately large atomistic models which today are obtained mainly via theoretical simulations. Here, we exploit our recent advances in structure-refinement methodology to demonstrate how such models can be derived directly from simultaneous fitting of 3D diffuse- and total-scattering data, and we use this approach to elucidate the complex nanoscale atomic correlations in the classical relaxor ferroelectric PbMg1/3Nb2/3O3 (PMN). Our results uncover details of ordering of Mg and Nb and reveal a hierarchical structure of polar nanoregions associated with the Pb and Nb displacements. The magnitudes of these displacements and their alignment vary smoothly across the nanoregion boundaries. No spatial correlations were found between the chemical ordering and the polar nanoregions. This work highlights a broadly applicable nanoscale structure-refinement method and provides insights into the structure of PMN that require rethinking its existing contentious models.},
doi = {10.1038/s41467-019-10665-4},
journal = {Nature Communications},
number = [1],
volume = [10],
place = {United States},
year = {2019},
month = {6}
}

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