Search results for "purity"
showing 10 items of 356 documents
Constraining the pass-band of future space-based coronagraphs for observations of solar eruptions in the FeXIV 530.3 nm “green line”
2017
This research has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 647214) and from the UK Science and Technology Facilities Council. Observations of the solar corona in the FeXIV 530.3 nm “green line” have been very important in the past, and are planned for future coronagraphs on-board forthcoming space missions such as PROBA-3 and Aditya. For these instruments, a very important parameter to be optimized is the spectral width of the band-pass filter to be centred over the “green line”. Focusing on solar eruptions, motions occurring along the line of sight will Doppler shift the line prof…
Ab initio calculations of Nb doped SrTiO3
2010
We present and discuss the results of the large scale Hartree–Fock calculations of Nb impurities substituting for Ti ions in SrTiO3 using ab initio computer code CRYSTAL and several supercells containing up to 135 atoms. The local structure optimisation, the electronic charge redistribution, chemical bond covalence and the band-structure changes induced by the defect are analysed. According to the results of our calculations, Nb is a shallow donor; six nearest O ions are slightly displaced outwards from the Nb ion. The calculated bond population between nearest Ti and O ions (64 me) is much larger than that between Nb and O ions (8 me), since Nb impurity is more ionic than the host Ti.
Theoretical study of Fe doping and oxidation–reduction influence on the photorefractive effect in BaTiO_3
1993
We numerically solve charge-transport and Poisson equations for photorefractive BaTiO3 single crystals with a band model, using four impurity levels, Fe2+–Fe3+, Fe3+–Fe4+, VO••–VO•, and VO•-VOx. Densities and photoinduced spatial distributions of each population are computed as a function of annealing O partial pressure. Space-charge field and beam-coupling gain are also computed as a function of annealing O partial pressure, temperature, Fe concentration, grating wave vector, and light intensity. We discuss the intervening mechanism of impurity centers and the correlations between experimental conditions of crystal growth, oxidation–reduction treatments, and measurement parameters.
First-principles calculations on surface hydroxyl impurities in BaF2
2012
Abstract OH − impurities located near the (1 1 1) BaF 2 surface have been studied by using density functional theory (DFT) with hybrid exchange potentials, namely DFT-B3PW. Twenty surface OH − configurations were studied, and the hydroxyls located on the first surface layer are the energetically most favorable configurations. For the (1 1 1) BaF 2 surface atomic layers, the surface hydroxyls lead to a remarkable XY -translation and a dilating effect in the Z -direction, overcoming the surface shrinking effect in the perfect slab. Bond population analysis shows that the surface effect strengthens the covalency of surface OH − impurities. The studies on band structures and density of states (…
Role of elastic and electronic interactions in trapping of hydrogen by impurities in transition metals
1985
The interplay between the lattice distortion and the electronic contributions to the trapping of migrating hydrogen isotopes by substitutional impurities is investigated. We use a comprehensive calculational scheme incorporating (i) the effective-medium theory for the electronic interaction, (ii) the lattice Green’s function for elastic coupling, and (iii) the hydrogen quantum motion. The calculations for Ti and Cr impurities in V host show that lattice strain effects dominate. Cr, which otherwise provides an electronic trap site, does not induce trapping when elastic effects are incorporated. The situation in the case of Ti is just the reverse. We find no isotope dependence of the binding …
Optical Properties of Natural and Synthetic Minerals
2015
The results of investigation of optical absorption and photoluminescence (PL) of topaz, beryl and yttrium aluminium garnet crystals doped with different concentrations of transition ions exposed to fast neutron irradiation and electron irradiation are presented. We suppose that irradiation leads to the formation of two types of complex centers: "Me2+-F+ (or F) centre" and complex centers, which consist of a cation vacancy and an impurity (iron, manganese and chromium) ion. Exchange interaction between radiation defects and impurity ions during neutron or electron irradiation gives rise to appearance of additional absorption and luminescence band broadening in investigated crystals.
Understanding the Stability and Recrystallization Behavior of Amorphous Zinc Phosphate
2021
Zinc phosphate, an important pigment in phosphate conversion coatings, forms protective films on rubbing surfaces. We have simulated the underlying reactions under shear by ball-milling zinc phosphate and monitored the reaction of hopeite (Zn3(PO4)2·4H2O) and the retarded recrystallization of the amorphous reaction product by powder X-ray diffraction (PXRD) and quantitative infrared (IR) spectroscopy. Abrasion of stainless steel was simulated by addition of pure 57Fe. The results provide insight into the chemistry of phosphate conversion coatings or during battery cycling of metal phosphates and give theoretical guidance for the preparation of amorphous phosphates. Thermal analysis revealed…
The measurement of impurities in silicon for solar cell production
2012
The power conversion efficiency of solar cells is largely dependent on impurity levels in silicon. In the current investigations two sample preparation methods of silicon had been used before analysis - acid dissolution at atmospheric pressure and pressured microwave assisted technique. Quantification of impurities in solar silicon was done by inductively coupled plasma mass spectrometry and electrothermal atomic spectrometry. Microwave assisted dissolution of solar silicon was more effective compared to the traditional dissolution method on the hot plate, but complete dissolution of impurities and silicon matrix was achieved with a nitric and hydrofluoric acid mixture. The mass of solar si…
The effect of Ag, Pb and Bi impurities on grain boundary sliding and intergranular decohesion in Copper
2016
We investigate the changes in grain boundary sliding (GBS) and intergranular decohesion in copper (Cu), due to the inclusion of bismuth (Bi), lead (Pb) and silver (Ag) substitutional impurity atoms at a $\Sigma$5 (0 1 2) symmetric tilt grain boundary (GB), using a first-principles concurrent multiscale approach. We first study the segregation behavior of the impurities by determining the impurity segregation energy in the vicinity of the GB. We find that the energetically preferred sites are on the GB plane. We investigate the intergranular decohesion of Cu by Bi and Pb impurities and compare this to the effect of Ag impurities by considering the work of separation, $W_s$ and the tensile st…
Purification of Nano-Porous Silicon for Biomedical Applications
2011
Recently, various bio-medical applications of nanoporous silicon (np-Si) have been suggested. This work investigates the biocompatibility of np-Si particles taking into account hazardous residua confined in the pores after preparation. The emphasis is on the potential application of such particles as oxygen photosensitizer for photodynamic therapy of cancer, which requires both negligible toxicity of np-Si particles in darkness and a high photo-cyto-toxic effect due to generation of singlet oxygen under illumination. Considerable amounts of water soluble toxic impurities are found to be present in the nanoporous shell of micrometer-sized np-Si particles immediately after their preparation b…