Search results for "Impurity"
showing 10 items of 330 documents
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…
Atomic layer deposition of AlN from AlCl3 using NH3 and Ar/NH3 plasma
2018
The atomic layer deposition (ALD) of AlN from AlCl3 was investigated using a thermal process with NH3 and a plasma-enhanced (PE)ALD process with Ar/NH3 plasma. The growth was limited in the thermal process by the low reactivity of NH3, and impractically long pulses were required to reach saturation. Despite the plasma activation, the growth per cycle in the PEALD process was lower than that in the thermal process (0.4A ° vs 0.7A ° ). However, the plasma process resulted in a lower concentration of impurities in the films compared to the thermal process. Both the thermal and plasma processes yielded crystalline films; however, the degree of crystallinity was higher in the plasma process. The…
Impurity behaviour in JET-ILW plasmas fuelled with gas and/or with pellets: a comparative study with the transport code COREDIV
2021
Abstract This study deals with the comparison of impurity behaviour in pellet and gas fuelled JET-ITER like wall pulses with the aim of finding the mechanisms leading to the generally observed higher concentration of tungsten in pellet fuelled plasmas. In fact, tungsten is the main high-Z impurity in the JET-ILW plasmas and is responsible for most of the radiative losses in the plasma core. Analysis of the experimental data pertaining to pulses at different plasma currents, different input power and different electron densities is integrated by numerical modelling with the self-consistent fluid transport code COREDIV. Experimentally, and numerically, the ratio between the radiated power in …
Erosion, screening, and migration of tungsten in the JET divertor
2019
The erosion of tungsten (W), induced by the bombardment of plasma and impurity particles, determines the lifetime of plasma-facing components as well as impacting on plasma performance by the influx of W into the confined region. The screening of W by the divertor and the transport of W in the plasma determines largely the W content in the plasma core, but the W source strength itself has a vital impact on this process. The JET tokamak experiment provides access to a large set of W erosion-determining parameters and permits a detailed description of the W source in the divertor closest to the ITER one: (i) effective sputtering yields and fluxes as function of impact energy of intrinsic (Be,…