Morphotropic phase boundary in (1-x)Bi(Sc0.5In0.5)O3-xPbTiO3 high temperature piezoelectric system

Experimental search for high-temperature ferroelectric perovskites is a challenging task due to the vast chemical space and lack of predictive guidelines. Here, we demonstrate a two-step machine learning approach to guide experiments in search of xBiO3–(1 − x)PbTiO3-based perovskites with high ferroelectric Curie temperature. These involve classification learning to screen for compositions in the perovskite structures, and regression coupled to active learning to identify promising perovskites for synthesis and feedback. The problem is challenging because the search space is vast, spanning ~61,500 compositions and only 167 are experimentally studied. Furthermore, not every composition can be synthesized in the perovskite phase. In this work, we predict x, y, Me′, and Me″ such that the resulting compositions have both high Curie temperature and form in the perovskite structure. Outcomes from both successful and failed experiments then iteratively refine the machine learning models via an active learning loop. Our approach finds six perovskites out of ten compositions synthesized, including three previously unexplored {Me′Me″} pairs, with 0.2Bi(Fe0.12Co0.88)O3–0.8PbTiO3 showing the highest measured Curie temperature of 898 K among them.

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Experimental search for high-temperature ferroelectric perovskites guided by two-step machine learning

Balachandran

et al. 2018

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Structure and piezoelectric characteristics of (0.90-x)BiScO3-xPbTiO3-0.10Pb(Mn1/3Ta2/3)O3 system

Guo

Ding

Wang

2009

J. Ceram. Soc. Japan

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A new ferroelectric solid solution of (0.90-x)BiScO3-xPbTiO3-0.10Pb(Mn1/3Ta2/3)O3 (BS-PT-PMT, x = 0.54-0.70) has been synthesized in the form of ceramics by solid-state sintering and characterized by means of X-ray diffraction, ferroelectric and piezoelectric measurement. All ceramics with different compositions crystallize in the pure perovskite phase. With increasing PT content, a morphotropic phase boundary (MPB) is established at x ≈ 0.58 by X-ray analysis. The dielectric, ferroelectric, and piezoelectric characterization of the compositions near MPB were discussed.

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Effect of Mn doping on the leakage current and polarization properties in K0.14Na0.86NbO3 ferroelectric single crystals

Noguchi

Miyayama

2010

J. Ceram. Soc. Japan

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Single crystals of K 0.14 Na 0.86 NbO 3 (KNN) and Mn-substituted KNN (Mn-KNN, K 0.14 Na 0.86 Mn 0.005 Nb 0.995 O y ) were grown by a flux method, and the effects of Mn substitution on the leakage current, polarization and dielectric properties were investigated along [100] cubic . As-grown and annealed (850°C in air) crystals did not show an apparent polarization hysteresis loop due to its large leakage current density (³10 ¹3 A/cm 2 ). The annealing at 1100°C in air led to a marked decrease in leakage current density of the order of ³10 ¹6 A/cm 2 for KNN crystals. Mn-KNN crystals annealed at 1100°C in air exhibited a low leakage current density of ³10 ¹8 A/cm 2 . Electron spin resonance measurements and defect chemistry analysis show that the average valence increase of Mn by oxidation treatment (the annealing in air) absorbs electron hole, the carrier of the leakage current, which is suggested to be the origin of the low leakage current observed for Mn-KNN crystals.

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Morphotropic phase boundary in (1-x)Bi(Sc0.5In0.5)O3-xPbTiO3 high temperature piezoelectric system

Cited by 3 publications

References 14 publications

Experimental search for high-temperature ferroelectric perovskites guided by two-step machine learning

Experimental search for high-temperature ferroelectric perovskites guided by two-step machine learning

Structure and piezoelectric characteristics of (0.90-x)BiScO3-xPbTiO3-0.10Pb(Mn1/3Ta2/3)O3 system

Effect of Mn doping on the leakage current and polarization properties in K<sub>0.14</sub>Na<sub>0.86</sub>NbO<sub>3</sub> ferroelectric single crystals

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