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Local Structural Coupling of A- and B-Site Disorder in Perovskite Bismuth-Based Piezoelectrics

26 Pages Posted: 30 Jan 2019 Publication Status: Accepted

See all articles by Bo Jiang

Bo Jiang

Norwegian University of Science and Technology (NTNU) - Department of Materials Science and Engineering

De-Ye Lin

Institute of Applied Physics and Computational Mathematics

Tor Grande

Norwegian University of Science and Technology (NTNU) - Department of Materials Science and Engineering

Sverre M. Selbach

Norwegian University of Science and Technology (NTNU) - Department of Materials Science and Engineering

Abstract

The local and average structure of (1-x)Bi0.5K0.5TiO3-xBiFeO3 (BKT-xBFO, x = 0.25 and 0.5) solid solutions are studied by synchrotron X-ray total scattering from ambient to 773 K. Pair distribution functions (PDFs) demonstrate that disordered BKT-0.25BFO and BKT-0.5BFO show the same structural coherence length of ~16 Å as pure Bi0.5K0.5TiO3, while their average structures are pseudocubic at all temperatures. Complementary density functional theory (DFT) calculations suggest distinctly different local structural distortions in BKT-0.25BFO and BKT-0.5BFO with random cations distribution on both A- and B-lattice. Based on the experimental and theoretical analysis, we propose that the optimal piezoelectric properties found at the structural phase boundary composition of x = 0.25 originate from tetragonal and rhombohedral polar nanoregions (PNRs) in an on average pseudocubic matrix. In contrast, for x = 0.5 there are only quasi-rhombohedral polar distortions in a pseudocubic matrix phase.

Keywords: total scattering, Pair distribution functions, density functional theory, polar nanoregions, cations disorder

Suggested Citation

Jiang, Bo and Lin, De-Ye and Grande, Tor and Selbach, Sverre M., Local Structural Coupling of A- and B-Site Disorder in Perovskite Bismuth-Based Piezoelectrics (January 24, 2019). Available at SSRN: https://ssrn.com/abstract=3321315 or http://dx.doi.org/10.2139/ssrn.3321315

Bo Jiang

Norwegian University of Science and Technology (NTNU) - Department of Materials Science and Engineering

Trondheim NO-7491
Norway

De-Ye Lin

Institute of Applied Physics and Computational Mathematics

Fenghao East Road 2
Beijing
China

Tor Grande

Norwegian University of Science and Technology (NTNU) - Department of Materials Science and Engineering

Trondheim NO-7491
Norway

Sverre M. Selbach (Contact Author)

Norwegian University of Science and Technology (NTNU) - Department of Materials Science and Engineering ( email )

Trondheim NO-7491
Norway

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