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

Datta, Kaustuv; Neder, Reinhard B.; Chen, Jun; Neuefeind, Joerg C.; Mihailova, Boriana

doi:10.1038/s41598-017-00530-z

Title: Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg_1/2Ti_1/2O₃-(1$$-$$x)PbTiO₃

Journal Article · Tue Mar 28 00:00:00 EDT 2017 · Scientific Reports

DOI:https://doi.org/10.1038/s41598-017-00530-z· OSTI ID:1349603

Datta, Kaustuv ^[1]; Neder, Reinhard B. ^[2]; Chen, Jun ^[3];

^[4]; Mihailova, Boriana ^[1]

Univ. of Hamburg (Germany). Dept. of Earth Sciences
Univ. of Erlangen-Nuremberg, Erlangen (Germany). Dept. of Crystallography and Structure Physics
Univ. of Science and Technology, Beijing (China). School of Metallurgical and Ecological Engineering
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division

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.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1349603

Journal Information:: Scientific Reports, Vol. 7, Issue 1; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 18 works

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Title: Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg_1/2Ti_1/2O₃-(1$$-$$x)PbTiO₃