Search results for " solution"
showing 10 items of 3084 documents
Ab initio simulation of (Ba,Sr)TiO3 and (Ba,Ca)TiO3 perovskite solid solutions
2019
Abstract The results of ab initio (first-principles) computations of structural, elastic and piezoelectric properties of Ba(1−x)SrxTiO3 (BSTO) and Ba(1−x)CaxTiO3 (BCTO) perovskite solid solutions are presented, discussed and compared. Calculations are performed with the CRYSTAL14 computer code within the linear combination of atomic orbitals (LCAO) approximation, using advanced hybrid functionals of the density-functional-theory (DFT). Supercell model allows us to simulate solid solutions with different chemical compositions (x = 0, 0.125 and 0.25) within ferroelectric tetragonal phases (x
The influence of Zn$^{2+}$ ions on the local structure and thermochromic properties of Cu$_{1-x}$Zn$_x$MoO$_4$ solid solutions
2021
I. P., A. K. and A. K. would like to thank the support of the Latvian Council of Science project No. lzp-2019/1-0071. I.P. acknowledges the L‘OREAL Baltic “For Women In Science” Program with the support of the Latvian National Commission for UNESCO and the Latvian Academy of Sciences. The experiment at the PETRA III synchrotron was performed within project No. I-20190277 EC. The synchrotron experiments have been supported by the project CALIPSOplus under the Grant Agreement 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2…
Using the methods of radiospectroscopy (EPR, NMR) to study the nature of the defect structure of solid solutions based on lead zirconate titanate (PZ…
2014
The nature of intrinsic and impurity point defects in lead zirconate titanate (PZT) ceramics has been explored. Using electron paramagnetic resonance (EPR), nuclear magnetic resonance (NMR), and X-ray photoelectron spectroscopy (XPS) methods, several impurity sites have been identified in the materials, including the Fe 3+ -oxygen vacancy (VO) complex and Pb ions. Both of these centers are incorporated into the PZT lattice. The Fe 3+ -V paramagnetic complex serves as a sensitive probe of the local crystal field in the ceramic; the symmetry of this defect roughly correlates with PZT phase diagram as the composition is varied from PbTiO 3 to PbZrO 3 . NMR spectra 207 Pb in PbTiO 3 , PbZrO 3 ,…
Ultrasonic cavitation induced water in vegetable oil emulsion droplets--a simple and easy technique to synthesize manganese zinc ferrite nanocrystals…
2012
In the present investigation, synthesis of manganese zinc ferrite (Mn(0.5)Zn(0.5)Fe(2)O(4)) nanoparticles with narrow size distribution have been prepared using ultrasound assisted emulsion (consisting of rapeseed oil as an oil phase and aqueous solution of Mn(2+), Zn(2+) and Fe(2+) acetates) and evaporation processes. The as-prepared ferrite was nanocrystalline. In order to remove the small amount of oil present on the surface of the ferrite, it was subjected to heat treatment at 300 °C for 3h. Both the as-prepared and heat treated ferrites have been characterized by X-ray diffraction (XRD), infrared spectroscopy (IR), TGA/DTA, transmission electron microscopy (TEM) and energy dispersion X…
The nature of the defect structure of solid solutions based on lead zirconate titanate (PZT): Evidence from EPR and NMR
2013
The nature of intrinsic and impurity point defects in lead zirconate titanate (PZT) ceramics has been explored. Using electron paramagnetic resonance (EPR) and nuclear magnetic resonance (NMR) methods several impurity sites have been identified in the materials, including Fe3+-oxygen vacancy (VO) complex and Pb ions. Both of these centers are incorporated into the PZT lattice. The Fe3+-VO paramagnetic complex serves as a sensitive probe of the local crystalline field in the ceramic; the symmetry of this defect is roughly correlated with PZT phase diagram as composition is varied from PbTiO3 to PbZrO3. NMR spectra 207Pb in PbTiO3, PbZrO3 and PZT with iron content from 0 to 0.4 mol % showed t…
Relaxor ferroelectric PbSc1/2Nb1/2O3—PbZn1/3Nb2/3O3— PbMg1/3Nb2/3O3ceramics
2000
Abstract Original ternary solid solutions PbSc1/2Nb1/2O3 — PbZn1/3Nb2/3O3-PbMg1/3Nb2/3O3 (PSN-PZN-PMN) have been synthesized by solid state reaction from oxides. Ceramic samples have been obtained by both conventional and hot pressing techniques. The density of the obtained hot pressed ceramics reaches 98% of the value calculated from X-ray data. Dense, high quality samples of pure PZN and compositions containing over 0.8 molar parts of PZN could not be obtained — porosity was up to 10% and they were mainly comprised of the cubic pyrochlore phase. Density, porosity, water absorbtivity, and dielectric permittivity and dissipation factor of the ceramic samples have been measured. Data of diff…
Dielectric Dispersion and Ion Conductivity in High-Pressure LixNaw1-xNbO3Solid Solutions
2009
Thermal behaviour and dispersion of dielectric permeability and thermal behaviour of conductivity measured in ferroelectric ceramic solid solutions of Li x Na 1−x NbO 3 (x = 0.17, 0.25) synthesized at high pressure and possessing extended region of homogeneity are reported. The Li x Na 1−x NbO 3 (x = 0.17, 0.25) solid solutions of perovskite structure are found to be super-ionic conductors at rather low temperatures O ≥ 400 K. Dielectric dispersion and anomalous behaviour of dielectric permeability are observed in the thermal range of super-ionic conductivity corresponding to structural transformations in the high-pressure solid solutions.
Mechanism of crystallization of Co-cordierites from stoichiometric powdered glasses
2002
Abstract The influence of cobalt, as a divalent cation, on the crystallization behaviour of the cordierite based glasses was studied. Powdered glass specimens of stoichiometric composition 2MO 2Al 2 O 3 5SiO 2 (M=Co and/or Mg) were obtained and thermally treated at several temperatures and times, and the sequence of crystallization and their microstructural evolution were analysed by X-ray diffraction (XRD) and field emission scanning electron microscopy (FESEM). Results on the crystallization sequence showed that the steps in the crystallization path are independent of the nature of the divalent cation. The first crystalline phase detected displayed the μ-cordierite structure, i.e. a solid…
Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment.
2018
We develop and test specific coarse-grained models for charged amphiphilic systems such as palmitoyloleoylphosphatidylglycerol (POPG) lipid bilayer and sodium dodecyl sulfate (SDS) surfactant in an aqueous environment, to verify the ability of the hybrid particle-field method to provide a realistic description of polyelectrolytes. According to the hybrid approach, the intramolecular interactions are treated by a standard molecular Hamiltonian, and the nonelectrostatic intermolecular forces are described by density fields. Electrostatics is introduced as an additional external field obtained by a modified particle-mesh Ewald procedure, as recently proposed [Zhu et al. Phys. Chem. Chem. Phys.…
Molecular Ruby under Pressure
2018
The intensely luminescent chromium(III) complexes [Cr(ddpd)2 ]3+ and [Cr(H2 tpda)2 ]3+ show surprising pressure-induced red shifts of up to -15 cm-1 kbar-1 for their sharp spin-flip emission bands (ddpd=N,N'-dimethyl-N,N'-dipyridine-2-yl-pyridine-2,6-diamine; H2 tpda=2,6-bis(2-pyridylamino)pyridine). These shifts surpass that of the established standard, ruby Al2 O3 :Cr3+ , by a factor of 20. Beyond the common application in the crystalline state, the very high quantum yield of [Cr(ddpd)2 ]3+ enables optical pressure sensing in aqueous and methanolic solution. These unique features of the molecular rubies [Cr(ddpd)2 ]3+ and [Cr(H2 tpda)2 ]3+ pave the way for highly sensitive optical pressu…