Structural phase transition study of FePt alloys using ab initio calculation

The FePt alloy undergoes the cubic to tetragonal lattice transformation in the ferromagnetic state. We calculated the electronic structure for both cubic and tetragonal structures using the FPLAPW method with APW + lo. Comparing the density of states of the cubic and tetragonal structures, it is expected that the lattice transformation is caused by the band Jahn-Teller effect. (C) 2009 Elsevier B.V. All rights reserved.

Effects of strontium and calcium simultaneous substitution on electrical and structural properties of Pb1-x-y Ca (x) Sr (y) TiO3 thin films

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Growth of Al2O3 thin film by oxidation of resistively evaporated Al on top of SnO2, and electrical properties of the heterojunction SnO2/Al2O3

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Diffusion of Interstitial Solutes in Nb-46wt% Ti Alloys Measured by Mechanical Spectroscopy

The mechanical properties of metals with a body-centered cubic (bcc) structure, such as Nb, Ta, V, and their alloys, are modified with the introduction of interstitial impurities, such as O, N, C, or H. These metals can dissolve great amounts of O and N, for example, to form solid solutions. The interstitial solute atoms (ISA) in metals with a bcc structure occupy octahedral sites and cause local distortion with tetragonal symmetry. So ISA in these metals forms an elastic dipole that can align along one of the three cubic axis of the crystal. In the present paper, the torsion pendulum technique was employed for the investigation of various interactions among the metallic matrix and different interstitial solutes in the Nb-46wt%Ti alloy. From the relaxation spectra, we obtained the diffusion coefficients, pre-exponential factors, and activation energies for nitrogen in the Nb-46wt%Ti alloy.

Effect of heavy interstitials on anelastic properties of Nb-1.0 wt% Zr alloys

The mechanical properties of metals with bcc structure, such as niobium and its alloys, have changed significantly with the introduction of heavy interstitial elements. These interstitial elements (nitrogen, for example), present in the alloy, occupy octahedral sites and constitute an elastic dipole of tetragonal symmetry and might produce anelastic relaxation. This article presents the effect of nitrogen on the anelastic properties of Nb-1.0 wt% Zr alloys, measured by means of mechanical spectroscopy using a torsion pendulum. The results showed complex anelastic relaxation structures, which were resolved into their constituent peaks, representing each relaxation process. These processes are due to stress-induced ordering of the interstitial elements around the niobium and zirconium of the alloy.

Electronic structure and optical properties of BaMoO4 powders

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Pressure-induced electrical and structural anomalies in Pb1-xCaxTiO3 thin films grown at various oxygen pressures by chemical solution route

Lead calcium titanate (Pb1-xCaxTiO3 or PCT) thin films have been thermally treated under different oxygen pressures, 10, 40 and 80 bar, by using the so-called chemical solution deposition method. The structural, morphological, dielectric and ferroelectric properties were characterized by x-ray diffraction, FT-infrared and Raman spectroscopy, atomic force microscopy and polarization-electric-field hysteresis loop measurements. By annealing at a controlled pressure of around 10 and 40 bar, well-crystallized PCT thin films were successfully prepared. For the sample submitted to 80 bar, the x-ray diffraction, Fourier transformed-infrared and Raman data indicated deviation from the tetragonal symmetry. The most interesting feature in the Raman spectra is the occurrence of intense vibrational modes at frequencies of around 747 and 820 cm(-1), whose presence depends strongly on the amount of the pyrochlore phase. In addition, the Raman spectrum indicates the presence of symmetry-breaking disorder, which would be expected for an amorphous (disorder) and mixed pyrochlore-perovskite phase. During the high-pressure annealing process, the crystallinity and the grain size of the annealed film decreased. This process effectively suppressed both the dielectric and ferroelectric behaviour. Ferroelectric hysteresis loop measurements performed on these PCT films exhibited a clear decrease in the remanent polarization with increasing oxygen pressure.

Structural and morphological characteristics of (Pb1-x Sr (x) )TiO3 powders obtained by polymeric precursor method

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Influence of Tungsten Dopant on Sintering and Curie Temperatures of Ba(Zr0.10Ti0.90)O-3 Ceramics

Ba(Zr0.10Ti0.90)O3 (BZT10) and W+ 6 substituted BZT ceramics (BZT10:W) were prepared by mixed oxide method. The effect of W+ 6 addition in the BZT was evaluated by X-ray diffraction (XRD), dilatometer analysis, microstructural and dielectrical properties. When tungsten is introduced in the BZT lattice, a decrease in the grain size and shift on Curie temperature to lower value besides broadening of dielectric permittivity is evident. This is due repulsion between tungsten and their nearest neighbors leading to a structure which is tetragonal distorted. The sintering temperature is reduced when tungsten is introduced in the BZT lattice.

Structural transition on Pb1-xSrxTiO3 produced by chemical method

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Improvement of electrical properties of Sr-modified (Pb,Ca)TiO3 thin films grown by soft chemistry route

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Síntese e caracterização de componentes nanoestruturados de células a combustível de óxidos sólidos

Perovskite-like ceramic materials present the general formula ABO3, where A is a rare earth element or an alkaline metal element, and B is a transition metal. These materials are strong candidates to assume the position of cathode in Solid Oxide Fuel Cells (SOFC), because they present thermal stability at elevated temperatures and interesting chemical and physical properties, such as superconductivity, dieletricity, magnetic resistivity, piezoelectricity, catalytic activity and electrocatalytic and optical properties. In this work the cathodes of Solid Oxide Fuel Cells with the perovskite structure of La1-xSrxMnO3 (x = 0.15, 0.22, 0.30) and the electrolyte composed of zirconia-stabilized-yttria were synthesized by the Pechini method. The obtained resins were thermal treatment at 300 ºC for 2h and the obtained precursors were characterized by thermal analysis by DTA and TG / DTG. The powder precursors were calcined at temperatures from 450 to 1350ºC and were analyzed using XRD, FTIR, laser granulometry, XRF, surface area measurement by BET and SEM methods. The pellets were sintered from the powder to the study of bulk density and thermal expansion

Adsorption of Cu(II) and Co(II) complexes on a silica gel surface chemically modified with 2-mercaptoimidazole

The isotherms of adsorption of MeX2 (Me = Cu2+, Co2+; X = Cl-, Br-, ClO4-) by silica gel chemically modified with 2-mercaptoimidazole (SiMI) were studied in acetone and ethanol solutions, at 25 degrees C. Covalently attached 2-mercaptoimidazole molecule to silica gel surface adsorbs MeX2 from solvent by forming a surface complex. The metal is bonded to the surface through the nitrogen atom of attached 2-mercaptoimidazole. At low loading, the electronic and ESR spectral parameters indicated that the Cu2+ complexes are in a distorted-tetragonal symmetry field. The d-d electronic transition spectra showed that for Cu(ClO4)(2) complex, the peak of absorption did not change for any degree of metal loading and for Cl- and Br- complexes, the peak maxima shifted to higher energy with lower metal loading. The CoX2(X = Cl-, Br-, ClO4-) analogues possess a distorted-tetrahedral field.

Study of copper complexes adsorbed on a silica gel surface chemically modified with 2-amino-1,3,4-thiadiazole

The isotherms of adsorption of CuX2 (X=Cl-, Br-, ClO4-) by silica gel chemically modified with 2-amino-1,3,4-thiadiazole were studied in acetone and ethanol solutions: at 298 K. The following equilibria constants (in 1 mol(-1)) were determined: (a) CuCl2: 3.5 x 10(3) (ac), 2.0 x 10(3) (eth); (b) CuBr2: 2.8 x 10(3) (ac), 2.0 x 10(3) (eth); (c) Cu(ClO4)(2): 1.8 x 10(3) (ac), 1.0 x 10(3) (eth); ac = acetone, eth = ethanol. The electron spin resonance spectra of the surface complexes indicated a tetragonal distorted structure in the case of lower degrees of metal loading on the chemically modified surface. The d-d electronic transition spectra showed that for the ClO4-, complex, the peak of absorption did not change for any degree of metal loading, and for Cl- and Br- complexes, the peak maxima shifted to a higher energy region with a lower metal loading. (C) 1998 Elsevier B.V. B.V. All rights reserved.

Structural phase transitions of PbZr0.52Ti0.48O3 ceramic: An infrared spectroscopy study

The recent discovery of a ferroelectric monoclinic phase in the PbZr1-xTixO3 (PZT) system attained the attention of several researchers due to the possibility of understanding the relationships between structural features and piezoelectric properties. The nature of the monoclinic phase in some PZT compositions remains controversial and unclear. In this work, structural phase transitions of PbZr0.52Ti0.48O3 ceramic were investigated by infrared spectroscopy as a function of temperature. Studies were centered on nu(1)-stretching modes and corresponding half width Wi as a function of temperature. The occurrence of the anomalies in the infrared spectra as a function of temperature suggests the following monoclinic ( LT) -> monoclinic ( HT) -> tetragonal phase transition were observed at 183 K and at 263 K.