Search results for "F-Center"
showing 10 items of 10 documents
The microscopic theory of diffusion-controlled defect aggregation
1998
Abstract The kinetics of diffusion-controlled aggregation of primary Frenkel defects ( F and H centers) in irradiated CaF 2 crystals is theoretically studied. Microscopic theory is based on the discrete-lattice formalism for the single defect densities (concentrations) and the coupled joint densities of similar and dissimilar defects treated in terms of the Kirkwood superposition approximation. Conditions and dynamics of the efficient F center aggregation during crystal heating after irradiation are analyzed.
First principles calculations of SrZrO3 bulk and ZrO2-terminated (001) surface F centers
2016
Abstract Using a supercell model and B3PW hybrid exchange-correlation functional in the framework of the density functional theory (DFT), as it is implemented in the CRYSTAL computer code, we performed ab initio calculations for the F -center located in the SrZrO 3 bulk and on the ZrO 2 -terminated (001) surface. According to the results of performed relaxation of atoms around the defect, two nearest Zr and four Sr atoms are repulsed, but all oxygen atoms are attracted towards both, the bulk and (001) surface F -center. The displacement magnitudes of atoms surrounding the bulk F -center are smaller than around the (001) surface F -center. The B3PW calculated SrZrO 3 bulk optical band gap (5…
DFT study of a singleF center in cubic SrTiO3 perovskite
2006
Various properties of a cubic phase of SrTiO3 perovskite containing single F centers (neutral oxygen vacancies), including energies of their formation and migration, were simulated using different formalisms of density functional theory (DFT) as implemented into CRYSTAL-2003 and VASP computer codes. The lattice relaxation around the F center was found to be sensitive to both shape and size of supercells used. The larger the supercell, the closer the defect energy level in the bandgap lies to the conduction band bottom. It approaches the optical ionization energy of 0.49 eV for 270- and 320-atom supercells, where the distance between neighboring defects increases up to four lattice constants…
Kinetics of nanocavity formation based onF-center aggregation in thermochemically reduced MgO single crystals
2001
Division of Materials Science, Office of Basic Energy Sciences, SC 13, U.S. Department of Energy, Germantown, Maryland 20874-1290~Received 9 February 2001; published 19 July 2001!The dynamics of interacting F centers resulting in F aggregates and nanocavities is modeled in thermo-chemically reduced MgO single crystals. We have recently shown that thermal annealing of thermochemicallyreduced MgO with an exceptionally high F-center concentration (6310
Theoretical simulations of I-center annealing in KCl crystals
1995
Abstract This paper focus on theory of diffusion-controlled annealing of the most mobile radiation-induced defects—I centers—in KCl crystals. The kinetics of annealing of pairs of close oppositely charged defects—α-I centers (arising as a result of the tunnelling recombination of primary Frenkel defects—F and H centers) and F-I centers (when H center trap electrons) is calculated taking into account defect diffusion and Coulomb/elastic interaction. Special attention is paid to the conditions under which multi-stage annealing arises; theoretical results are compared with the relevant experimental data.
Corrigendum to “Liquid biopsies in lung cancer: The new ambrosia of researchers” [Biochem. Biophys. Act. 1846(2014) 539–546]
2015
a Phase I — Early Clinical Trials Unit, Oncology Department, Antwerp University Hospital, Wilrijkstraat 10, Edegem 2650, Belgium b Molecular Pathology Unit, Pathology Department, Antwerp University Hospital, Wilrijkstraat 10, Edegem 2650, Belgium c Department of Surgical, Oncological and Oral Sciences, Section of Medical Oncology, University of Palermo, Via Liborio Giuffre 5, Palermo 90127, Italy d Department of Investigational Cancer Therapeutics (Phase I Program), The University of Texas MD Anderson Cancer Center, Holcombe Blvd 1400, Unit 455, Houston 77030, USA e Department of Biopathology and Medical and Forensic Biotechnologies, Section of Biology and Genetics, University of Palermo, V…
Semi-empirical simulations of F-center diffusion in KCl crystals
1997
Abstract The semi-empirical method and 224 atom quantum clusters were used for calculating the activation energy for diffusion of cation and anion vacancies and F-centers in KCl crystals. The relevant activation energies of 1.19 eV, 1.44 eV and 1.64 eV, respectively agree well with the experimental data.
Dynamics of F-center annihilation in thermochemically reduced MgO single crystals
2001
Optical absorption measurements were used to monitor the thermal annihilation of oxygen vacancies (F-centers) in thermochemically reduced MgO crystals. The annihilation characteristics were sample-dependent and varied strongly with the F-center concentration. Different mechanisms for the destruction of F centers are suggested depending on their concentration.
Radiation-induced point defects in simple oxides
1998
We present a survey of recent theoretical studies of radiation-induced point defects in simple oxides with emphasis on highly ionic MgO, partly-covalent corundum (Al2O3) and ferroelectric KNbO3. The atomic and electronic structure of the electronic (F a and F centers) and hole centers, as well as interstitial atoms therein are discussed in light of the available experimental data. Results for defect diAusion and photo-stimulated F a fi F center conversion are also ana
Seismic Performance of Earthquake-Resilient RC Frames Made with HSTC Beams and Friction Damper Devices
2021
Seismic behavior of RC frames with hybrid steel-trussed concrete beams is affected by panel zone damage due to a large amount of longitudinal reinforcement. Here the seismic efficiency of innovative frames characterized by friction damper devices (FDDs) at beam-to-column connections is compared against traditional frame. Three configurations are investigated: FDDs alone; FDDs with column-to-foundation connections having preloaded threaded bars and disk springs; FDDs with self-centering friction devices. Non-linear analyses show that FDDs alone prevent plastic hinge formation at beam ends and beam–column joint damage. FDDs with self-centering friction devices effectively limit both peak and …