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Title: Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg 1/2Ti 1/2O 3-(1$-$x)PbTiO 3

Abstract

Revelation of unequivocal structural information at the atomic level for complex systems is uniquely important for deeper and generic understanding of the structure property connections and a key challenge in materials science. Here in this paper we report an experimental study of the local structure by applying total elastic scattering and Raman scattering analyses to an important non-relaxor ferroelectric solid solution exhibiting the so-called composition-induced morphotropic phase boundary (MPB), where concomitant enhancement of physical properties have been detected. The powerful combination of static and dynamic structural probes enabled us to derive direct correspondence between the atomic-level structural correlations and reported properties. The atomic pair distribution functions obtained from the neutron total scattering experiments were analysed through big-box atom-modelling implementing reverse Monte Carlo method, from which distributions of magnitudes and directions of off-centred cationic displacements were extracted. We found that an enhanced randomness of the displacement-directions for all ferroelectrically active cations combined with a strong dynamical coupling between the A- and B-site cations of the perovskite structure, can explain the abrupt amplification of piezoelectric response of the system near MPB. Finally, altogether this provides a more fundamental basis in inferring structure-property connections in similar systems including important implications in designing novelmore » and bespoke materials.« less

Authors:
 [1];  [2];  [3]; ORCiD logo [4];  [1]
  1. Univ. of Hamburg (Germany). Dept. of Earth Sciences
  2. Univ. of Erlangen-Nuremberg, Erlangen (Germany). Dept. of Crystallography and Structure Physics
  3. Univ. of Science and Technology, Beijing (China). School of Metallurgical and Ecological Engineering
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1349603
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Datta, Kaustuv, Neder, Reinhard B., Chen, Jun, Neuefeind, Joerg C., and Mihailova, Boriana. Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg1/2Ti1/2O3-(1$-$x)PbTiO3. United States: N. p., 2017. Web. doi:10.1038/s41598-017-00530-z.
Datta, Kaustuv, Neder, Reinhard B., Chen, Jun, Neuefeind, Joerg C., & Mihailova, Boriana. Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg1/2Ti1/2O3-(1$-$x)PbTiO3. United States. doi:10.1038/s41598-017-00530-z.
Datta, Kaustuv, Neder, Reinhard B., Chen, Jun, Neuefeind, Joerg C., and Mihailova, Boriana. Tue . "Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg1/2Ti1/2O3-(1$-$x)PbTiO3". United States. doi:10.1038/s41598-017-00530-z. https://www.osti.gov/servlets/purl/1349603.
@article{osti_1349603,
title = {Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg1/2Ti1/2O3-(1$-$x)PbTiO3},
author = {Datta, Kaustuv and Neder, Reinhard B. and Chen, Jun and Neuefeind, Joerg C. and Mihailova, Boriana},
abstractNote = {Revelation of unequivocal structural information at the atomic level for complex systems is uniquely important for deeper and generic understanding of the structure property connections and a key challenge in materials science. Here in this paper we report an experimental study of the local structure by applying total elastic scattering and Raman scattering analyses to an important non-relaxor ferroelectric solid solution exhibiting the so-called composition-induced morphotropic phase boundary (MPB), where concomitant enhancement of physical properties have been detected. The powerful combination of static and dynamic structural probes enabled us to derive direct correspondence between the atomic-level structural correlations and reported properties. The atomic pair distribution functions obtained from the neutron total scattering experiments were analysed through big-box atom-modelling implementing reverse Monte Carlo method, from which distributions of magnitudes and directions of off-centred cationic displacements were extracted. We found that an enhanced randomness of the displacement-directions for all ferroelectrically active cations combined with a strong dynamical coupling between the A- and B-site cations of the perovskite structure, can explain the abrupt amplification of piezoelectric response of the system near MPB. Finally, altogether this provides a more fundamental basis in inferring structure-property connections in similar systems including important implications in designing novel and bespoke materials.},
doi = {10.1038/s41598-017-00530-z},
journal = {Scientific Reports},
number = 1,
volume = 7,
place = {United States},
year = {Tue Mar 28 00:00:00 EDT 2017},
month = {Tue Mar 28 00:00:00 EDT 2017}
}

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