Search results for "Impurity"
showing 10 items of 330 documents
Spherical solid model for muon and hydrogen in metals
1979
The spherical solid model and the spin density functional formalism have been applied to calculate the screening of a positive point charge at different lattice sites in Al, Na and Cu. Results are obtained for the Knight shift, the electric field gradient, the heat of solution and the diffusion barrier. It is found essential to use the spin-polarised form to evaluate the Knight shift, especially at low metallic densities and for impurities with a high nuclear charge. Both the Knight shift and the electric field gradient are found to be markedly different for substitutional and interstitial positions. The calculated heat of solution of hydrogen is lowest for the octahedral position in FCC Al…
Water Adsorption on Clean and Defective Anatase TiO2 (001) Nanotube Surfaces: A Surface Science Approach
2018
We use ab initio molecular dynamics simulations to study the adsorption of thin water films with 1 and 2 ML coverage on anatase TiO2 (001) nanotubes. The nanotubes are modeled as 2D slabs, which consist of partially constrained and partially relaxed structural motifs from nanotubes. The effect of anion doping on the adsorption is investigated by substituting O atoms with N and S impurities on the nanotube slab surface. Due to strain-induced curvature effects, water adsorbs molecularly on defect-free surfaces via weak bonds on Ti sites and H bonds to surface oxygens. While the introduction of an S atom weakens the interaction of the surface with water, which adsorbs molecularly, the presence…
Optical properties of Cr3+ and Ni2+ ions in MgO, LiNbO3 and LMA
1995
Abstract The electronic structures of Co2+ and Ni2+ ions are obtained by the molecular orbital LCGTO-LSD method. Electrostatic matrix calculations are performed for d3 and d8 configurations. Theoretical optical data are discussed in function of the impurity site location in the crystal cell.
Exciton-created defects and their participation in energy transfer from excitons to Tl ions in KI–Tl crystal
2000
Abstract Luminescence properties (spectra, yields, kinetics) of Tl ions induced by energy transfer from different types of anion excitons were studied and compared with those observed under direct Tl ion excitation by light quanta from A and C absorption bands in KI–Tl crystal at low temperature. The mechanism of energy transfer from excitons to the impurity ions was proposed based on the exciton-created defects participating in the impurity ion excitation.
Diffusion-controlled annihilation and aggregation of F-centers in thermochemically reduced MgO crystals
2002
Abstract The dynamics of F-center (an oxygen vacancy which has trapped two electrons) aggregation in thermochemically reduced MgO single crystals with an exceptionally high F-center concentration (6×1018 cm−3) is discussed. A theory of the Mg nanocavity formation process is developed based on diffusion-controlled aggregation of elastically interacting F centers and their annihilation at traps. We show that in contrast to the generally accepted viewpoint, the F centers in the bulk are not annealed out at the external sample surface but at internal defects, such as dislocations, subgrain boundaries and impurities. The mutual attraction of the F centers is a key factor controlling the aggregat…
First principles modelling of oxygen impurities in UN nuclear fuels
2008
We report results of first principles VASP supercell calculations of O impurity in UN fuels placed either at an interstitial tetrahedral position or as a substitution for a host N ion. In the latter case O perfectly fits into N site producing no lattice distortion. Such the O substitutional impurity only slightly affects the formation energies of U and N vacancies nearby. In both interstitial and substitutional positions O atom attracts the additional electron density and transforms into the negatively charged ion. Oxygen incorporation into pre-existing N vacancy is energetically more favourable than into the interstitial position. The O impurities produce an additional peak at the low ener…
Photoconversion of F+ centers in neutron-irradiated MgO
2000
Abstract In neutron-irradiated MgO crystals, experiments and theory demonstrate that photon excitation of the positively charged anion vacancies (F+ centers) at 5.0 eV releases holes that are subsequently trapped at V-type centers, which are cation vacancies charge-compensated by impurities, such as Al3+, F−, and OH− ions. A photoconversion mechanism occurs very likely via electron transfer to F+ centers from the quasi-local states which are induced in the valence band. INDO quantum chemical simulations of F+ centers confirmed the appearance of two induced quasi-local states located at 1.2 and 2.0 eV below the top of the valence band.
Off-line studies of the laser ionization of yttrium at the IGISOL facility
2007
A laser ion source is under development at the IGISOL facility, Jyvaskyla, in order to address deficiencies in the ion guide technique. The key elements of interest are those of a refractory nature, whose isotopes and isomers are widely studied using both laser spectroscopic and high precision mass measurement techniques. Yttrium has been the first element of choice for the new laser ion source. In this work we present a new coupled dye-Ti:Sapphire laser scheme and give a detailed discussion of the results obtained from laser ionization of yttrium atoms produced in an ion guide via joule heating of a filament. The importance of not only gas purity, but indeed the baseline vacuum pressure in…
Optical absorption and Raman studies of neutron-irradiated Gd3Ga5O12 single crystals
2018
Abstract In this work we have performed a comparative analysis of optical absorption and micro-Raman spectra for series of Gd3Ga5O12 (GGG) single crystals irradiated by fast neutrons with fluences from 1016 n/cm2 to 1018 n/cm2. It was found that the optical absorption spectra of non-irradiated Czochralski grown GGG consist of the relatively narrow lines in the UV spectral range related to the 4f–4f transitions in Gd3+. Transitions from the 6S7/2 ground state to the 6P, 6J and 6D states in a Gd3+ cation are clearly detected. For a GGG crystal containing Ca impurity ions, additional absorption band at 350 nm is observed, and it is tentatively ascribed to oxygen vacancies associated with Ca im…
Annealing reactions in lead implanted copper
2002
Abstract The terminal solubility of Pb in Cu is extremely low and does not exceed 0.09 at.% at 875 K. Ion implantation of lead ions at 100 keV into Cu single crystals produces metastable solutions. Annealing of the samples causes redistribution of the implanted atoms to equilibrium or near-equilibrium aggregate states which may be reflected in a change in the type of impurity lattice location in the host matrix. We have studied the effect of annealing on single crystalline Cu implanted at temperatures around 375 K with Pb to a concentration of a 1–2 at.%. Rutherford backscattering/channeling analysis and transmission electron microscopy of the as-implanted samples have shown that the implan…