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1.
Summary The size effect on the crystal structure including the chemical bonding nature has been investigated for several kinds of BaTiO3 nanopowder with the particle sizes down to 50 nm in diameter, by means of powder diffraction using high-energy synchrotron radiation. The Rietveld refinement reveals that the BaTiO3 nanopowder consists of tetragonal and cubic structure components at 300 K. The feature of coexistence can be illustrated by the core/shell model for the particle, in which the shell with a cubic structure covers the core with a tetragonal structure. The thickness of the cubic shell is almost constant irrespective of the particle sizes, and is estimated as approximately 8 nm. Hence, the critical particle-size, where the entire particle is covered with the cubic shell, is suggested as 16 nm. The charge density distributions of the BaTiO3 nanopowder in the cubic phase at 410 K are revealed by the maximum entropy method. Changes in the bonding electron density and the ionic valence expected are not observed clearly even in the 50 nm crystal compared with the bulk crystal.  相似文献   

2.
为了提高BaTiO3粒子在含水复合弹性体中的电场响应能力,本文采用简单的水热合成法,在不引入任何表面活性剂的情况下,仅通过对反应温度和溶液pH值的调控获得了新颖形貌的钛酸钡粒子。通过借助X射线衍射(XRD)、拉曼光谱(Raman)、扫描电子显微镜(SEM)及接触角(Contact Angle)测量等手段对粒子的微观结构和表面特性进行表征发现:该粒子为高纯四方相枝晶簇结构,具有良好的亲水性,而且在含水复合弹性体中对电场具有优良的响应能力。  相似文献   

3.
At 105 K, strontium titanate is known to undergo an antiferrodistortive transition transform-ing from cubic to tetragonal structure as a result of the rotation of the oxygen octahedral around a cubic axe. Based on the Curie principle, the order parameter is determined to be a third-order complete symmetry polarization tensor. To take into account of quantum effects,the dielectric permittivity is measured from Landau free energy, and the Curie Weiss-type behavior is analyzed. From crystallization chemistry viewpoint, the dielectric behavior at low temperature is connected to small radius of Sr2+, which is much easier to move around the oxygen octahedral than Ba2+ in BaTiO3 or Pb2+ in PbTiO3.  相似文献   

4.
Pure perovskite lead titanate powder (PbTiO3) is successfully produced via the sol–gel process using lead and titanium glycolates as starting precursors and has been synthesized by the oxide one spot synthesis process. The obtained lead titanate is of the tetragonal form of the perovskite phase, with high purity and nearly zero moisture content. From high‐resolution mass spectra, the XRD technique, Raman‐FTIR and TGA‐DTA analysis, the lead–titanium glycolates undergo sol–gel transition through the formation of Pb? O? Ti bonds. From the SEM micrographs, the PbTiO3 particle shape transforms from an agglomerate sphere to a needle and fiber‐like shapes as the calcination temperature is varied above Tc. The corresponding molecular structural transformation, from the tetragonal form to the cubic form, occurs at 430 °C. The lead titanate powder calcined at 300 °C for 3 h has the highest dielectric constant and electrical conductivity values, namely 17470 and 1.83 × 10?3, respectively. Copyright © 2006 John Wiley & Sons, Ltd.  相似文献   

5.
Ultrafine tetragonal BaTiO3 nanocrystals have been prepared by a sol–gel based method. By adjusting the volume ratio of H2O/DEG (diethylene glycol) in the solutions, hydrolysis rate of tetra-n-butyl titanate was strongly inhibited and the particle size could be controlled as small as 4–8 nm. The powder X-ray diffraction and transmission electron microscopy characterizations exhibit that the nanocrystals are spherical and well crystallized. The Raman spectrum shows the products are composed of the orthorhombic phase and tetragonal phase. The Fourier transform infrared spectrum revealed that a surface modification layer was formed around the BaTiO3 nanocrystals, which can prevent them from aggregation and help to form a stable, high solid content sol.  相似文献   

6.
The structural properties of (1-x)BaTiO3xBiScO3 and (1-x)PbTiO3xBiScO3 were investigated using powder X-ray diffraction and X-ray absorption spectroscopy. Diffraction measurements confirmed that substituting small amounts of BiScO3 into BaTiO3 initially stabilizes a cubic phase at x = 0.2 before impurity phases begin to form at x = 0.5. BiScO3 substitution also resulted in noticeable changes in the local coordination environment of Ti4+. X-ray absorption near-edge spectroscopy (XANES) analysis showed that replacing Ti4+ with Sc3+ results in an increase in the off-centre displacement of Ti4+ cations. Surprisingly, BiScO3 substitution has no effect on the displacement of the Ti4+ cation in the (1-x)PbTiO3xBiScO3 solid solution.  相似文献   

7.
PbTiO3 powders were prepared by hydrolysis of the complex alkoxide derived from Pb(OCOCH3)2 and Ti(OCH2CH3)4, and their crystallization behaviors were investigated by DTA. Influence of conditions of synthesis and hydrolysis of the Pb-Ti complex alkoxide and heating atmosphere on crystallization behavior of powder was examined.Powders consisting of spherical particles with submicron diameter could be obtained by using the reaction time over 16 hr for synthesis, and the use of acetone-ethanol solvent with ammonia catalyst for the hydrolysis of the complex alkoxide. The resultant powders crystallized to tetragonal PbTiO3 perovskite above 250°C under O2 flow, and then transformed to cubic perovskite at 490°C. The powder heated at 250°C for 1 hr in O2 consisted of well-crystallized tetragonal perovskite crystals of cubic shape of 0.2 to 1 µm in size.  相似文献   

8.
Ag–La codoped BaTiO3 powders were prepared by sol–gel technology after the preparation of Ag-doped and La-doped BaTiO3 powders. Variations in the structure, constitution, morphology, and electrical properties of the modified BaTiO3 powders were characterized. It can be concluded that Ag–La codoping decreases the resistivity of the modified powders more significantly than Ag doping and La doping, respectively. The sample with the lowest resistivity was obtained by codoping with 0.1 at.% Ag and 0.3 at.% La, where the resistivity decreased to 7.13 × 102 Ω m from the value of 4.30 × 109 Ω m of the undoped powder. X-ray diffractometry (XRD) and Fourier-transform infrared (FTIR) analyses indicate that the main phase of the codoped powders transitions from tetragonal to cubic with increasing La doping content. Scanning electron microscopy (SEM) observations illustrate that codoping makes the particles distribute more equably. The relationship between the resistivity and the structure of the doped BaTiO3 powders is discussed based on defect chemistry.  相似文献   

9.
The synthesis of crystalline lead titanate powder by a generic low-temperature sol-gel approach is developed. Acetoin was added as ligand, instead of the commonly used alkanolamines, to ensure total dissolution of the precursor compounds. The feasibility of the acetoin-Ti isopropoxide complex as a new precursor of PbTiO3 perovskite particles via sol-gel method has been demonstrated. No excess lead has been introduced. Nanometric PbTiO3 crystallites have been formed at 400 °C under atmospheric pressure from titanium isopropoxide and lead acetate in alcoholic solution by remarkably low activation energy of crystallization process of 90 kJ mol−1. The powders show tetragonal lattice and dendritic morphology. In addition to the effect of heat-treatment temperature, time, and atmosphere, the sol chemistry particularly influenced the phase composition, particle size, and particle morphology. The use of different ligands significantly modified powder morphology. The extent of the crystallization was quantitatively evaluated by differential thermal analysis and analyzed by Johnson-Mehl-Avrami approach. The crystallization followed two rate regimes depending on the interval of the crystallized fraction.  相似文献   

10.
High-throughput first-principle calculations are implemented to study the structural, mechanical, and electronic properties of cubic XTiO3 (X = Ca, Sr, Ba, Pb) ceramics under high pressure. The effects of applied pressure on physical parameters, such as elastic constants, bulk modulus, Young's modulus, shear modulus, ductile-brittle transition, elastic anisotropy, Poisson's ratio, and band gap, are investigated. Results indicate that high pressure improves the resistance to bulk, elastic, and shear deformation for XTiO3 ceramics. Pugh's ratios B/G reveal that CaTiO3 and PbTiO3 ceramics are ductile, but SrTiO3 and BaTiO3 ceramics are brittle under the ground state. The brittle-to-ductile transition pressures are 24.26 GPa for SrTiO3 and 43.23 GPa for BaTiO3. Under high pressure, the strong anisotropy promotes the cross-slip process of screw dislocations, and then enhances the plasticity of XTiO3 ceramics. Meanwhile, XTiO3 (X = Ca, Sr, Ba) is intrinsically an indirect-gap ceramic, but PbTiO3 is a direct-gap ceramic. High pressure increases the band gap of XTiO3 (X = Ca, Sr, Ba) ceramic, but decreases that of PbTiO3 ceramic. This work is helpful for designing and applying XTiO3 ceramics under high pressure.  相似文献   

11.
Some examples of the use of the CRTA method for the synthesis of materials with controlled texture and structure are given. BaTiO3 has been obtained from the thermal decomposition of Barium Titanyl Oxalate (BTO) and Barium Titanyl Citrate (BTC) by controlling the reaction temperature in such a way that the partial pressure of the gases generated in the reaction was maintained constant at a value close to 10-2 mbar. It has been shown that this method allows getting BaTiO3 with crystal sizes considerably lower than those obtained by decomposing the same precursors by conventional methods. This small crystal sizes lead to the stabilisation of the metastable cubic phase with regards to the tetragonal phase. It has been also shown that the control of the CO generated in the carbothermal reduction of silica allows tailoring the phase composition of the silicon nitride obtained as final product. This revised version was published online in August 2006 with corrections to the Cover Date.  相似文献   

12.
Pt/Co‐core Au‐shell nanoparticles were synthesized via a two‐step route using NaBH4 as a reducing agent. The nanoparticles are characterized by UV‐vis spectroscopy, transmission electron microscopy (TEM) and powder X‐ray diffraction (XRD). The results indicate that the as‐synthesized Pt/Co‐core Au‐shell nanoparticles have a disordered face centered cubic (fcc) structure, whereas the annealed Pt/Co‐core Au‐shell nanoparticles exhibit an ordered face centered tetragonal (fct) structure. Superconducting quantum interference device (SQUID) studies reveal that the coercivity of the annealed Pt/Co‐core Au‐shell nanoparticles increases to 510 Oe after heat treatment at 500 °C for 2 h.  相似文献   

13.
The evolution of the crystal structure of the double perovskite Sr2YTaO6 from room temperature to 1250 °C has been studied using powder neutron and synchrotron X-ray diffraction. At room temperature Sr2YTaO6 crystallises in a monoclinic superstructure with the space group P21/n. The tilting of the octahedra evident in the room temperature structure is progressively lost on heating, resulting in a sequence of phase transitions that ultimately yields the cubic structure in space group Fm3?m. The high temperature tetragonal and cubic phases are characterised by strongly anisotropic displacements of the anions. The amount of defects in the crystal structure of Sr2YTaO6 is found to be sensitive to the preparative method.  相似文献   

14.
 In this investigation the crystallization of PbTiO3 upon annealing of pure nanopowders and PbTiO3–SiO2 (1:1 v/v) nanocomposite powders prepared by the sol-gel technique was studied. Using X-ray diffraction phase analysis, the start of PbTiO3 crystallization in pure PbTiO3 powders was detected at 400°C. Distinct crystallization of PbTiO3 in PbTiO3–SiO2 nanocomposites starts at 700°C, whereas SiO2 remains amorphous. There are indications that an interface interaction between the PbTiO3 and the SiO2 phase plays an important role in hindering the crystallization of PbTiO3. The particle size (size of coherently scattering regions) was estimated from the broadening of the X-ray diffraction line profiles. The average size of PbTiO3 nanocrystallites increases with temperature and time of annealing, the influence of temperature being more significant than that of the annealing time. Differential scanning calorimetry confirmed the results of the X-ray diffraction with respect to the start of the crystallization. Laser beam scattering and scanning electron microscopy provided the statistical distribution of the grain size and the morphology of the powder grains, showing that each grain of the powders contains several nanocrystallites (coherently scattering regions).  相似文献   

15.
The crystal structure and phase transition of cubic structure II (sII) binary clathrate hydrates of methane (CH4) and propanol are reported from powder X‐ray diffraction measurements. The deformation of host water cages at the cubic–tetragonal phase transition of 2‐propanol+CH4 hydrate, but not 1‐propanol+CH4 hydrate, was observed below about 110 K. It is shown that the deformation of the host water cages of 2‐propanol+CH4 hydrate can be explained by the restriction of the motion of 2‐propanol within the 51264 host water cages. This result provides a low‐temperature structure due to a temperature‐induced symmetry‐lowering transition of clathrate hydrate. This is the first example of a cubic structure of the common clathrate hydrate families at a fixed composition.  相似文献   

16.
Structural and electronic effects produced by a P impurity in the cubic and tetragonal BaTiO3 lattices are investigated using a simple quantum chemical computer code based on the Hartree–Fock methodology. The obtained atomic displacements due to the defect present in otherwise pure crystal are mainly toward the impurity atom, thus reducing the interatomic distances within the defective region. It is also found that the phosphor produces some redistribution of electron density from the defect‐neighboring atoms toward the chemical bonds thus diminishing the charges on atoms. We also observe a local energy level in the band‐gap of material being composed mainly of P 3s atomic orbital. The level finds itself close to the top of the upper valence band, in no case contributing into the n‐type conductivity in BaTiO3. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008  相似文献   

17.
Summary.  In this investigation the crystallization of PbTiO3 upon annealing of pure nanopowders and PbTiO3–SiO2 (1:1 v/v) nanocomposite powders prepared by the sol-gel technique was studied. Using X-ray diffraction phase analysis, the start of PbTiO3 crystallization in pure PbTiO3 powders was detected at 400°C. Distinct crystallization of PbTiO3 in PbTiO3–SiO2 nanocomposites starts at 700°C, whereas SiO2 remains amorphous. There are indications that an interface interaction between the PbTiO3 and the SiO2 phase plays an important role in hindering the crystallization of PbTiO3. The particle size (size of coherently scattering regions) was estimated from the broadening of the X-ray diffraction line profiles. The average size of PbTiO3 nanocrystallites increases with temperature and time of annealing, the influence of temperature being more significant than that of the annealing time. Differential scanning calorimetry confirmed the results of the X-ray diffraction with respect to the start of the crystallization. Laser beam scattering and scanning electron microscopy provided the statistical distribution of the grain size and the morphology of the powder grains, showing that each grain of the powders contains several nanocrystallites (coherently scattering regions). Received October 4, 2001. Accepted (revised) December 14, 2001  相似文献   

18.
The structure of strontium niobium dioxygen nitride, SrNbO2N, has been solved by powder neutron diffraction at room temperature and 1.5 K. SrNbO2N crystallizes in the tetragonal space group I4/mcm, with a = 5.7056 (4) and c = 8.1002 (9) Å at room temperature, and a = 5.6938 (4) and c = 8.0974 (8) Å at 1.5 K. The crystal structure is derived from the cubic perovskite archetype by a slight rotation of the Nb(O,N)6 octahedra with respect to the tetragonal axis. A partially ordered distribution of oxygen and nitrogen on the anionic sites was found.  相似文献   

19.
Ho3+/Yb3+ co‐doped PbTiO3 nanocrystals with different content of dopant were successfully prepared via a facile hydrothermal method. The purity, morphology, element distribution, chemical state and up‐conversion (UC) photoluminescence (PL) of PbTiO3 nanocrystals affected by Ho3+ dopant are investigated systematically. X‐ray diffraction (XRD) results illustrate that PbTiO3 samples with the doping Ho3+ concentration ranging from 0 to 5 mol‐% are perovskite structure. The doping Ho3+ ions have no change on the crystal structure of perovskite PbTiO3. Owing to the non‐equivalent substitution of Ho3+ to Ti4+ in PbTiO3, the particle size of Ho3+/Yb3+ co‐doped PbTiO3 samples is decreased as well as the particle agglomeration is detected. Moreover, Ho and Yb ions have uniform distributions in the PbTiO3 nanoparticles as the presence of Ho3+ and Yb3+ cations. The up‐conversion spectra demonstrate that Ho/Yb co‐doped PbTiO3 samples have up‐conversion emissions centered at 550 nm, 660 nm and 755 nm, corresponding to the transitions of 5F4(5S2)→5I8, 5F55I8 and 5S2(5F4)→5I7 of Ho3+ ions. Additionally, the effect of temperature on the UC PL property of Ho3+/Yb3+ co‐doped PbTiO3 system is further investigated. The sensitivity and the trend of Ho3+/Yb3+ co‐doped PbTiO3 samples in temperature from 298 k to 493K are calculated on the basis of fluorescence intensity ratio (FIR) method. Ho3+/Yb3+ co‐doped PbTiO3 nanocrystals are verified the high potential in the optical temperature sensing.  相似文献   

20.
The calculations based on linear combination of atomic orbitals basis functions as implemented in CRYSTAL09 computer code have been performed for cubic, tetragonal, orthorhombic, and rhombohedral modifications of BaTiO3 crystal. Structural and electronic properties as well as phonon frequencies were obtained using local density approximation, generalized gradient approximation, and hybrid exchange‐correlation density functional theory (DFT) functionals for four stable phases of BaTiO3. A comparison was made between the results of different DFT techniques. It is concluded that the hybrid PBE0 [J. P. Perdew, K. Burke, M. Ernzerhof, J. Chem. Phys. 1996, 105, 9982.] functional is able to predict correctly the structural stability and phonon properties both for cubic and ferroelectric phases of BaTiO3. The comparative phonon symmetry analysis in BaTiO3 four phases has been made basing on the site symmetry and irreducible representation indexes for the first time. © 2012 Wiley Periodicals, Inc.  相似文献   

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