Search results for "ionic"
showing 10 items of 2016 documents
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.
Barium depletion study on impregnated cathodes and lifetime prediction
2003
In the thermionic cathodes used in cathode ray-tubes (CRTs), barium is the key element for the electronic emission. In the case of the dispenser cathodes made of a porous tungsten pellet impregnated with Ba, Ca aluminates, the evaporation of Ba determines the cathode lifetime with respect to emission performance in the CRT. The Ba evaporation results in progressive depletion of the impregnating material inside the pellet. In the present work, the Ba depletion with time has been extensively characterized over a large range of cathode temperature. Calculations using the depletion data allowed modeling of the depletion as a function of key parameters. The link between measured depletion and em…
(La0.8Sr0.2)(Mn1−yFey)O3±δ oxides for ITSOFC cathode materials?
2005
The oxygen transport properties in (La 0.8 Sr 0.2 )(Mn 1-y Fe y )O 3±δ (LSMF) with various iron contents y = 0, 0.2, 0.5, 0.8 and 1 were determined by the IEDP technique. Both oxygen diffusion and surface exchange coefficients were found to be greater for y = 0.8 and 1 than those of LSM (y=0). Moreover, for y ≤0.5, grain boundary diffusion was the rate limiting step especially at lower temperatures. Thus, in the LSMF perovskite materials, the oxygen diffusion via oxygen vacancies is enhanced by Fe. The LSMF electrical performances were measured by impedance spectroscopy. Compared to LSM and LSF (y= 1), porous LSMF cathodes with y= 0.2-0.8 exhibit poor electronic conductivity: Fe, by reducin…
Thermally Stimulated Ionic and Electronic Processes and Radiation-Induced Defect Annealing in LiBaF3 Crystals
2000
The electronic, ionic and ion-diffusion controlled thermally stimulated relaxation (TSR) processes in X-ray irradiated (at 80 K or 290 K) nominally pure LiBaF3 fluoroperovskite crystals have been investigated in the 90–550 K range by means of the ionic conductivity, ionic thermally stimulated depolarization current (TSDC), as well as the thermally stimulated current (TSC), thermally stimulated luminescence (TSL) and the X-ray induced optical absorption spectra thermal bleaching techniques. The role of the thermoactivated ionic and ionic-electronic processes in the TSR (thermal bleaching, TSC and TSL) of X-ray irradiated crystals is studied above 250 K. The TSL efficiency (ratio TSL/TSC) ver…
A full-atom multiscale modelling for sodium chloride diffusion in anion exchange membranes
2021
Abstract A novel full-atom multiscale method, combining different computational approaches and aimed to describe diffusion of multiple ions in anion exchange membranes (AEM), is presented. The method is used to evaluate diffusion of chloride and sodium ions in polysulfone tetramethylammonium (PSU-TMA) membranes, with particular attention to the co-ion diffusion. The hydration of the PSU-TMA is computed as a function of the membrane ionic exchange capacity via Density Functional Theory (DFT) and used for carrying out molecular dynamics simulations (MD). An upgraded DFT-based approach is proposed to obtain the atoms’ charges used in the force field for the MD simulations. Three approaches hav…
Ionic conduction through single-pore and multipore polymer membranes in aprotic organic electrolytes
2021
Abstract We experimentally characterize the ionic conduction of single and multipore nanoporous membranes in aprotic organic electrolytes. To this end, soft-etched (SE) membranes with pore diameters in the nanometer range and track-etched (TE) membranes with pore diameters in the tens of nanometers range are investigated. In aqueous conditions, the membrane ionic conduction rates follow the same trend of the bulk solution conductivities. However, the ionic transport through the narrow SE-nanopores dramatically decreases in aprotic electrolytes due to the formation of solvated metal cations and their adsorption on the pore surface. The current-voltage recordings of single conical nanopores i…
Small radius electron and hole polarons in PbX2 (X = F, Cl, Br) crystals: a computational study
2021
First-principles hybrid density functional theory (DFT) calculations were performed for small radius polarons – self-trapped electrons (STELs) and holes (STHs) in PbX2 (X = F, Cl, Br) crystals, widely used as parent materials for inorganic halide perovskites (CsPbX3) and scintillators. The atomic and electronic structures, spin and charge distributions and formation energies for both types of polarons were predicted for orthorhombic PbF2 and STELs for cubic PbF2. The STH structure was identified in a controversial case of PbCl2. We also confirmed and analyzed in detail experimentally suggested configurations for other cases. It is shown how, due to a delicate balance of ionic and covalent c…
Ab initio calculations of MgF2 (001) and (011) surface structure
2010
We present the results of calculations of surface relaxations, rumplings, and charge distribution for the MgF2 (0 0 1) and (0 1 1) surfaces using ab initio code Crystal-2003 and the hybrid exchange-correlation B3PW functional. These two neutral and polar surfaces show very small relaxation and negligible increase of covalent contribution to the chemical bonding thus remaining considerably ionic. The calculated bulk optical band gap is in a good agreement with the experimental value, whereas optical band gap for the polar (0 1 1) surface is reduced by 0.6 eV compared with the calculated bulk value, in contrast to the (0 0 1) surface gap which remains very close to the bulk.
Ab initio calculations of the atomic and electronic structure of MgF2 (011) and (111) surfaces
2011
Abstract The results of ab initio slab calculations of surface relaxations, rumplings and charge distribution for the different terminations of the MgF2 (011) and (111) polar surfaces are presented and discussed. We have employed the computer code CRYSTAL with the Gaussian basis set and the hybrid B3PW exchange-correlation functional. Despite the ionic nature of the chemical bonding at both surfaces, a considerable decrease of the optical band gap is predicted (1.3 eV or 10%) for the (111) surface as compared to the bulk.
Structural features of selected protic ionic liquids based on a super-strong base
2019
Protic ionic liquids (PIL) were prepared from a super-strong base 1,7-diazabicyclo[5.4.0]undec-7-ene (DBU) and super-strong acids, trifluoromethane sulfonic acid (TfOH), and (trifluoromethanesulfonyl)-(nonafluorobutylsulfonyl)imide, (IM14H), ([DBUH][TfO] and [DBUH][IM14], respectively; the latter for the first time) and their chemical and physical properties and structural features have been explored using a synergy of experimental and computational tools. The short range order in neat DBU, as well as the long range structural correlations induced by charge correlation and hydrogen bonding interactions in the ionic liquids, have been explored under ambient conditions, where these compounds …