Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg1/2Ti1/2O3-(1 − x)PbTiO3

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 we report an experimental study of the local structure by...

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Autores principales:	Kaustuv Datta, Reinhard B. Neder, Jun Chen, Joerg C. Neuefeind, Boriana Mihailova
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/d92e879986bf4a589e8a60cbb354d87f
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spelling	oai:doaj.org-article:d92e879986bf4a589e8a60cbb354d87f2021-12-02T12:31:54ZAtomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg1/2Ti1/2O3-(1 − x)PbTiO310.1038/s41598-017-00530-z2045-2322https://doaj.org/article/d92e879986bf4a589e8a60cbb354d87f2017-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-00530-zhttps://doaj.org/toc/2045-2322Abstract 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 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. Altogether this provides a more fundamental basis in inferring structure-property connections in similar systems including important implications in designing novel and bespoke materials.Kaustuv DattaReinhard B. NederJun ChenJoerg C. NeuefeindBoriana MihailovaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-11 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Kaustuv Datta Reinhard B. Neder Jun Chen Joerg C. Neuefeind Boriana Mihailova Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg1/2Ti1/2O3-(1 − x)PbTiO3
description	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 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. Altogether this provides a more fundamental basis in inferring structure-property connections in similar systems including important implications in designing novel and bespoke materials.
format	article
author	Kaustuv Datta Reinhard B. Neder Jun Chen Joerg C. Neuefeind Boriana Mihailova
author_facet	Kaustuv Datta Reinhard B. Neder Jun Chen Joerg C. Neuefeind Boriana Mihailova
author_sort	Kaustuv Datta
title	Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg1/2Ti1/2O3-(1 − x)PbTiO3
title_short	Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg1/2Ti1/2O3-(1 − x)PbTiO3
title_full	Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg1/2Ti1/2O3-(1 − x)PbTiO3
title_fullStr	Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg1/2Ti1/2O3-(1 − x)PbTiO3
title_full_unstemmed	Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg1/2Ti1/2O3-(1 − x)PbTiO3
title_sort	atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xbimg1/2ti1/2o3-(1 − x)pbtio3
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/d92e879986bf4a589e8a60cbb354d87f
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_version_	1718394247001931776

Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg1/2Ti1/2O3-(1 − x)PbTiO3

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