The high-pressure structure of (1-x)Na₀.₅Bi₀.₅TiO₃-xBaTiO₃ at the morphotropic phase boundary

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Rösche, Constanze ; Boffa Ballaran, Tiziana ; Malcherek, Thomas ; Paulmann, Carsten ; Angel, Ross John ; Gorfman, Semën ; Mihailova, Boriana:
The high-pressure structure of (1-x)Na₀.₅Bi₀.₅TiO₃-xBaTiO₃ at the morphotropic phase boundary.
In: Scientific Reports. Bd. 14 (2024) . - 18799.
ISSN 2045-2322
DOI: https://doi.org/10.1038/s41598-024-69313-7

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Abstract

The pressure-induced structural changes in the perovskite-type (ABO3) ferroelectric solid solution (1-x)Na0.5Bi0.5 TiO3-xBaTiO3 (NBT-xBT) at the morphotropic phase boundary (MPB) (xMPB=0.048) have been analyzed up to 12.3 GPa by single-crystal x-ray diffraction with synchrotron radiation. A pressure-induced phase transition takes place between 4.4 and 5.0 GPa, where the pseudocubic low-pressure phase transforms into an orthorhombic high-pressure phase with space group Pnma. The high-pressure phase is comprised of mixed BO6 tilts and anti-polar A-cation displacements, without exhibiting coherent off-centered shifts of the B-site Ti4+ cations that can be detected by synchrotron x-ray diffraction. Our results reveal that at ambient pressure and room temperature the NBT-xMPBBT structure possesses anti-phase BO6 tilts with a relatively large correlation length and the same type of polar distortions as those present in pure NBT, but with strongly violated correlation length due to Ba2+-induced local elastic-stress fields. For xMPB the effect of Ba on the mesoscopic-scale structure is compensated by a mild external pressure of only 0.7 GPa, resulting in structural features resembling those of pure NBT at ambient conditions.