Ferroelectric-relaxor crossover inBa(Ti1−xZrx)O3studied using neutron total scattering measurements and reverse Monte Carlo modeling

Published on Jun 22, 2010in Physical Review B3.575
· DOI :10.1103/PHYSREVB.81.214119
I.-K. Jeong17
Estimated H-index: 17
,
Chansu Park7
Estimated H-index: 7
(PNU: Pusan National University)
+ 2 AuthorsDong-Youn Kim5
Estimated H-index: 5
(PNU: Pusan National University)
Sources
Abstract
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#1Jürgen Rödel (Technische Universität Darmstadt)H-Index: 84
#2Wook Jo (Technische Universität Darmstadt)H-Index: 65
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A large body of work has been reported in the last 5 years on the development of lead-free piezoceramics in the quest to replace lead–zirconate–titanate (PZT) as the main material for electromechanical devices such as actuators, sensors, and transducers. In specific but narrow application ranges the new materials appear adequate, but are not yet suited to replace PZT on a broader basis. In this paper, general guidelines for the development of lead-free piezoelectric ceramics are presented. Suita...
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The pair distribution functions (PDF) of BaTi 1− x Zr x O 3 (BTZ) relaxors ( x =0.25,0.32,0.35), as well as those of the end members BaTiO 3 and BaZrO 3 , were determined at 300 K from neutron powder scattering data. In the relaxors, the PDF provides direct evidence that the Ti and Zr atoms do not occupy the equivalent octahedral sites expected from the crystallographic cubic perovskite structure. It is shown that the TiO 6 and ZrO 6 octahedra in BTZ relaxors are instead similar to those observe...
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We performed temperature-dependent neutron pair distribution function (PDF) analysis on relaxor ferroelectric {[\text{Pb}({\text{Zn}}_{1/3}{\text{Nb}}_{2/3}){\text{O}}_{3}]}_{1\ensuremath{-}x}{[{\text{PbTiO}}_{3}]}_{x}(\text{PZN-}x\text{PT})(x=0.05and 0.12) from 550 to 150 K. The experimental PDF spectra clearly demonstrate that PZN-5%PT and PZN-12%PT have basically same ionic pair correlations up to the pair distance r\ensuremath{\sim}15\text{ }\text{\AA{}}at all temperatures despit...
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Several materials properties of rutile TiO_2(together with its other polymorphs) have been widely investigated in view of both fundamental and practical interest. It is a wide band gap (E_g=3.05 eV)semiconductor that finds application, among others, as a photocatalyst for splitting water[1] into H_2and O_2and remediation of organic pollutants.[2] Among the lesswell-known properties of TiO_2is its abnormally large static dielectric permittivity that shows strong frequency dependenc...
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Relaxor ferroelectricity is observed in many strongly disordered ferroelectric solids. However, the atomistic mechanism of the phenomenon, particularly at high temperatures, is not well understood. In this Letter we show the local lattice dynamics as the origin of relaxor ferroelectricity through the first use of the dynamic pair-density function determined by pulsed neutron inelastic scattering. For a prototypical relaxor ferroelectric, Pb(Mg{sub 1/3}Nb{sub 2/3})O{sub 3}, we demonstrate that th...
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A new approach to the reverse Monte Carlo analysis of total scattering data from polycrystalline materials is presented. The essential new feature is the incorporation of an explicit analysis of the Bragg peaks using a profile refinement, taking account of the instrument resolution function. Other new features including fitting data from magnetic materials, modelling lattice site disorder and new restraint and constraint options. The new method is demonstrated by a brief review of studies carrie...
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The environmental friendly lead-free perovskite BaZrxTi1−xO3 (x=0.35, 0.40, and 0.45) relaxor ceramics are developed for the tunable microwave device applications such as tunable filters, phase shifters, antennas, etc. Electric field dependence of dielectric behavior of the ceramic samples has been studied in the temperature range from 300to15K for the tunable dielectric devices. The results have been analyzed in relation to tunability (%) and K factor of the tunable dielectric materials. Very h...
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A relaxor ferroelectrics, \mathrm{Ba}{\mathrm{Ti}}_{0.65}{\mathrm{Zr}}_{0.35}{\mathrm{O}}_{3}(BTZ35), which was free from lead, was synthesized and the physicothermal properties were measured. The heat capacity was measured using a homemade adiabatic calorimeter at temperatures from 13\phantom{\rule{0.3em}{0ex}}\mathrm{K}\phantom{\rule{0.3em}{0ex}}\text{to}\phantom{\rule{0.3em}{0ex}}420\phantom{\rule{0.3em}{0ex}}\mathrm{K} and the dielectric constant measurements were carried out between \$...
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Using quantum mechanics (QM, Density Functional Theory) we show that all four phases of barium titanate (BaTiO3) have local Ti distortions toward (an octahedral face). The stable rhombohedral phase has all distortions in phase (ferroelectric, FE), whereas higher temperature phases have antiferroelectric coupling (AFE) in one, two, or three dimensions (orthorhombic, tetragonal, cubic). This FE–AFE model from QM explains such puzzling aspects of these systems as the allowed Raman excitation observ...
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Extended X-ray absorption fine structure (EXAFS) experiments at the Zr K-edge were carried out on perovskite relaxor ferroelectrics BaTi(1-x)Zr(x)O3 (BTZ) (x = 0.25, 0.30, 0.35), and on BaZrO3 for comparison. Structural information up to 4.5 A around the Zr atoms is obtained, revealing that the local structure differs notably from the average Pm-3m cubic structure deduced from X-ray diffraction. In particular, our results show that the distance between Zr atoms and their first oxygen neighbors i...
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The effects of CaTiO3 (CT) and BaZrO3 (BZ) modification upon the crystal structure and electromechanical properties of lead‐free Bi0.5Na0.5TiO3–SrTiO3 piezoelectric ceramics were compared within a doping range of 0–4 mol%. The different effects of CT and BZ modification upon the phase transition are clearly observed in the polarization and strain hysteresis loops. The CT‐modified specimens maintain strong ferroelectricity without any abnormal enhancement in the electric field‐induced strain. How...
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#1Minh D. Nguyen (Ton Duc Thang University)H-Index: 21
Abstract Relaxor ferroelectric thin films show excellent energy-storage performance for pulse-power applications. In this study, La-doped Ba1-xLax(Zr0.25Ti0.75)O3 (BLZT, x = 0–8%) thin films were grown on LaNiO3 buffered Ca2Nb3O10-nanosheet/Si substrates. BLZT thin films indicate prominently increasing relaxor behavior with increasing La-doping concentration, which is conducive to obtaining a very slim polarization hysteresis loop with a low remanent polarization and a high breakdown strength. A...
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The atomic structure of ( 1 − x ) PbTiO 3 - x Bi ( Zn 0.5 Ti 0.5 ) O 3 ( x = 0.1, 0.2, 0.25) is investigated across the tetragonal to cubic phase transition by neutron powder diffraction measurements up to temperature T = 750 ° C. Both the long-range average structure and the local atomic distributions are studied from Rietveld refinements and atomic pair distribution function (PDF) analysis combined with reverse Monte-Carlo (RMC) modeling, respectively. In the tetragonal phase, the average stru...
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Yttrium substitution in $$\hbox {Ba}(\hbox {Zr}_x \hbox {Ti}_{1-x})\hbox {O}_3$$ (BZT) solid solutions has been found to be an effective way to induce relaxor behavior and improve their dielectric and ferroelectric performances. However, the underlying mechanism of such enhancement is not yet well understood. Here we employ density functional theory with the generalized gradient approximation to investigate the effect of yttrium on the structural and electronic properties of BZT for x = 0.125, 0...
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Abstract Raman spectroscopy studies of BaZr x Ti 1-x O 3 (BZT) epitaxial thin films are presented over the entire compositional range (x = 0, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, 1). The analysis of the results has allowed the elaboration of the phase diagram of the BZT thin films in which three types of ferroelectric behaviour were distinguished based on the polar order extent: long range conventional ferroelectricity for x ≤ 0.2, relaxor behaviour for 0.3 ≤ x ≤ 0.7 and weak polar inter...
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