Local structural coupling of A- and B-site disorder in perovskite bismuth-based piezoelectrics

Jiang, Bo; Lin, De-Ye; Grande, Tor; Selbach, Sverre M.

doi:10.1016/j.actamat.2019.07.039

Cited by 5 publications

(1 citation statement)

References 64 publications

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“…Pair distribution functions (PDFs) from synchrotron X-ray and time-of-flight neutron total scattering can probe the local and intermediate range structure of amorphous and disordered materials 22,[29][30][31][32][33][34] . PDFs are particularly useful for characterizing disordered relaxor ferroelectrics 20,21,[35][36][37][38] , and the first direct observation of PNRs was accomplished by total scattering studies of Pb(Mg1/3Nb2/3)O3 39 . Levin et al 22 first reported polar cation displacements (PNR size ≈ 2 nm) in BKT supercell models produced via simultaneous fitting of neutron/X-ray total scattering and extended X-ray absorption fine-structure (EXAFS) data in Reverse Monte Carlo (RMC) refinements, but the evidence provided for correlated displacements in their RMC results was limited to visual inspection of a projection of Bi 3+ atom column displacements.…”

Section: Introductionmentioning

confidence: 99%

Special quasirandom structures description of the local structure of disordered Bi0.5K0.5TiO3

Jiang

Lin

Wang

et al. 2022

Journal of Applied Physics

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Polar nanoregions (PNRs) are believed to play a decisive role in the local and macroscopic polarization in relaxor ferroelectrics. The limited microscopic understanding of the structure and dynamics of PNRs hampers the rational design of new lead-free materials. Here, the local structure of A-site disordered Bi0.5K0.5TiO3 (BKT) is investigated using synchrotron x-ray and neutron pair distribution function (PDF) analysis and density functional theory (DFT) optimized special quasirandom structures (SQSs). DFT-relaxed SQS with a 4 × 4 × 4 supercell size can reproduce the experimental PDFs of disordered BKT, as well as the partial PDFs and total polarization, with comparable results to those reported from a combined analysis of x-ray and neutron PDF data with large-box reverse Monte Carlo methods. We find that small Bi3+-rich polar clusters are likely to be the microscopic origin of relaxor behavior in disordered BKT, and that the existence of large polar nanoregions (PNRs) is not necessary to explain the relaxor properties. Our results also highlight the great potential of the SQS approach to gain a nanoscale-to-microscopic understanding of other relaxor solid solutions.

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Section: Introductionmentioning

confidence: 99%

Special quasirandom structures description of the local structure of disordered Bi0.5K0.5TiO3

Jiang

Lin

Wang

et al. 2022

Journal of Applied Physics

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Realizing Outstanding Energy Storage Performance in KBT‐Based Lead‐Free Ceramics via Suppressing Space Charge Accumulation

Li,

Chang,

Zhang

et al. 2024

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The great potential of K1/2Bi1/2TiO3 (KBT) for dielectric energy storage ceramics is impeded by its low dielectric breakdown strength, thereby limiting its utilization of high polarization. This study develops a novel composition, 0.83KBT‐0.095Na1/2Bi1/2ZrO3‐0.075 Bi0.85Nd0.15FeO3 (KNBNTF) ceramics, demonstrating outstanding energy storage performance under high electric fields up to 425 kV cm−1: a remarkable recoverable energy density of 7.03 J cm−3, and a high efficiency of 86.0%. The analysis reveals that the superior dielectric breakdown resistance arises from effective mitigation of space charge accumulation at the interface, influenced by differential dielectric and conductance behaviors between grains and grain boundaries. Electric impedance spectra confirm the significant suppression of space charge accumulation in KNBNTF, attributable to the co‐introduction of Na1/2Bi1/2ZrO3 and Bi0.85Nd0.15FeO3. Phase‐field simulations reveal the emergence of a trans‐granular breakdown mode in KNBNTF resulting from the mitigated interfacial polarization, impeding breakdown propagation and increasing dielectric breakdown resistance. Furthermore, KNBNTF exhibits a complex local polarization and enhances the relaxor features, facilitating high field‐induced polarization and establishing favorable conditions for exceptional energy storage performance. Therefore, the proposed strategy is a promising design pathway for tailoring dielectric ceramics in energy storage applications.

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Magnetism in titanates

Dũng

2023

Defect-Induced Magnetism in Oxide Semiconductors

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Local structural coupling of A- and B-site disorder in perovskite bismuth-based piezoelectrics

Cited by 5 publications

References 64 publications

Special quasirandom structures description of the local structure of disordered Bi0.5K0.5TiO3

Special quasirandom structures description of the local structure of disordered Bi0.5K0.5TiO3

Realizing Outstanding Energy Storage Performance in KBT‐Based Lead‐Free Ceramics via Suppressing Space Charge Accumulation

Magnetism in titanates

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