Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes: A comparative study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singh, Ram Sevak, E-mail: singh915@gmail.com

2015-11-15

Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes (CNTs and BNNTs) is systematically studied using first principle calculations based on density functional theory. Energy band structures and density of states of optimized zigzag (5, 0), armchair (3, 3), and chiral (4, 2) structures of CNT and BNNT are calculated. Oxygen doping in zigzag CNT exhibits a reduction in metallicity with opening of band gap in near-infrared region while metallicity is enhanced in armchair and chiral CNTs. Unlike oxygen-doped CNTs, energy bands are drastically modulated in oxygen-doped zigzag and armchair BNNTs, showing the nanotubes to havemore » metallic behaviour. Furthermore, oxygen impurity in chiral BNNT induces narrowing of band gap, indicating a gradual modification of electronic band structure. This study underscores the understanding of different electronic properties induced in CNTs and BNNTs under oxygen doping, and has potential in fabrication of various nanoelectronic devices.« less

Further developments in oxidation of methane traces with radiofrequency discharge

NASA Technical Reports Server (NTRS)

Flamm, D. L.; Wydeven, T. J.

1977-01-01

The radiofrequency discharge, previously shown to oxidize trace levels of methane in oxygen, was studied with contaminated air at 50, 600, and 760 torr. As with oxygen, the concentration of methane traces could be reduced by several orders of magnitude, and no organic reaction products were detected in the effluent; however, substantial concentrations of NOx (0.1-6%) were formed during treatment. The concentration of NOx was decreased by using a large diameter electrode. There is evidence that the process will oxidize N2 and NO as well as organic impurities in oxygen or oxygen/inert gas atmospheres.

Electron Correlation in Oxygen Vacancy in SrTiO3

NASA Astrophysics Data System (ADS)

Lin, Chungwei; Demkov, Alexander A.

2014-03-01

Oxygen vacancies are an important type of defect in transition metal oxides. In SrTiO3 they are believed to be the main donors in an otherwise intrinsic crystal. At the same time, a relatively deep gap state associated with the vacancy is widely reported. To explain this inconsistency we investigate the effect of electron correlation in an oxygen vacancy (OV) in SrTiO3. When taking correlation into account, we find that the OV-induced localized level can at most trap one electron, while the second electron occupies the conduction band. Our results offer a natural explanation of how the OV in SrTiO3 can produce a deep in-gap level (about 1 eV below the conduction band bottom) in photoemission, and at the same time be an electron donor. Our analysis implies an OV in SrTiO3 should be fundamentally regarded as a magnetic impurity, whose deep level is always partially occupied due to the strong Coulomb repulsion. An OV-based Anderson impurity model is derived, and its implications are discussed. This work was supported by Scientific Discovery through Advanced Computing (SciDAC) program funded by U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences under award number DESC0008877.

Measurements of impurity concentrations and transport in the Lithium Tokamak Experiment

NASA Astrophysics Data System (ADS)

Boyle, Dennis Patrick

This thesis presents new measurements of core impurity concentrations and transport in plasmas with lithium coatings on all-metal plasma facing components (PFCs) in the Lithium Tokamak Experiment (LTX). LTX is a modest-sized spherical tokamak uniquely capable of operating with large area solid and/or liquid lithium coatings essentially surrounding the entire plasma (as opposed to just the divertor or limiter region in other devices). Lithium (Li) wall-coatings have improved plasma performance and confinement in several tokamaks with carbon (C) PFCs, including the National Spherical Torus Experiment (NSTX). In NSTX, contamination of the core plasma with Li impurities was very low (<0.1%) despite extensive divertor coatings. Low Li levels in NSTX were found to be largely due to neoclassical forces from the high level of C impurities. Studying impurity levels and transport with Li coatings on stainless steel surfaces in LTX is relevant to future devices (including future enhancements to NSTX-Upgrade) with all-metal PFCs. The new measurements in this thesis were enabled by a refurbished Thomson scattering system and improved impurity spectroscopy, primarily using a novel visible spectrometer monitoring several Li, C, and oxygen (O) emission lines. A simple model was used to account for impurities in unmeasured charge states, assuming constant density in the plasma core and constant concentration in the edge. In discharges with solid Li coatings, volume averaged impurity concentrations were low but non-negligible, with 2-4% Li, 0.6-2% C, 0.4-0.7% O, and Z eff<1.2. Transport was assessed using the TRANSP, NCLASS, and MIST codes. Collisions with the main H ions dominated the neoclassical impurity transport, unlike in NSTX, where collisions with C dominated. Furthermore, neoclassical transport coefficients calculated with NCLASS were similar across all impurity species and differed no more than a factor of two, in contrast to NSTX where they differed by an order of magnitude. However, time-independent simulations with MIST indicated that unlike NSTX, neoclassical theory did not fully capture the impurity transport and anomalous transport likely played a significant role in determining impurity profiles.

Measurements of impurity concentrations and transport in the Lithium Tokamak Experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boyle, Dennis Patrick

This thesis presents new measurements of core impurity concentrations and transport in plasmas with lithium coatings on all-metal plasma facing components (PFCs) in the Lithium Tokamak Experiment (LTX). LTX is a modest-sized spherical tokamak uniquely capable of operating with large area solid and/or liquid lithium coatings essentially surrounding the entire plasma (as opposed to just the divertor or limiter region in other devices). Lithium (Li) wall-coatings have improved plasma performance and confinement in several tokamaks with carbon (C) PFCs, including the National Spherical Torus Experiment (NSTX). In NSTX, contamination of the core plasma with Li impurities was very low (<0.1%)more » despite extensive divertor coatings. Low Li levels in NSTX were found to be largely due to neoclassical forces from the high level of C impurities. Studying impurity levels and transport with Li coatings on stainless steel surfaces in LTX is relevant to future devices (including future enhancements to NSTX-Upgrade) with all-metal PFCs. The new measurements in this thesis were enabled by a refurbished Thomson scattering system and improved impurity spectroscopy, primarily using a novel visible spectrometer monitoring several Li, C, and oxygen (O) emission lines. A simple model was used to account for impurities in unmeasured charge states, assuming constant density in the plasma core and constant concentration in the edge. In discharges with solid Li coatings, volume averaged impurity concentrations were low but non-negligible, with~2-4% Li, ~0.6-2% C, ~0.4-0.7% O, and Z_eff<1.2. Transport was assessed using the TRANSP, NCLASS, and MIST codes. Collisions with the main H ions dominated the neoclassical impurity transport, unlike in NSTX, where collisions with C dominated. Furthermore, neoclassical transport coefficients calculated with NCLASS were similar across all impurity species and differed no more than a factor of two, in contrast to NSTX where they differed by an order of magnitude. However, time-independent simulations with MIST indicated that unlike NSTX, neoclassical theory did not fully capture the impurity transport and anomalous transport likely played a significant role in determining impurity profiles.« less

Temperature-Dependent Compensation and Optical Quenching by Thermal Oxygen Donors in Germanium

NASA Technical Reports Server (NTRS)

Watson, D.; Guptill, M.; Huffman, J.; Krabach, T.; Raines, S.

1994-01-01

Photothermal ionization spectroscopy of germanium, doped in the impurity-band conduction range with gallium acceptors and with thermal oxygen donors, reveals that the donors and acceptors compensate each other at temperatures higher than about 5K, but that the impurities coexist as neutral donors and acceptors at lower temperatures.

Relationship of microstructure properties to oxygen impurities in nanocrystalline silicon photovoltaic materials

NASA Astrophysics Data System (ADS)

Xu, H.; Wen, C.; Liu, H.; Li, Z. P.; Shen, W. Z.

2013-03-01

We have fully investigated the correlation of microstructure properties and oxygen impurities in hydrogenated nanocrystalline silicon photovoltaic films. The achievement has been realized through a series of different hydrogen dilution ratio treatment by plasma enhanced chemical vapor deposition system. Raman scattering, x-ray diffraction, and ultraviolet-visible transmission techniques have been employed to characterize the physical structural characterization and to elucidate the structure evolution. The bonding configuration of the oxygen impurities was investigated by x-ray photoelectron spectroscopy and the Si-O stretching mode of infrared-transmission, indicating that the films were well oxidized in SiO2 form. Based on the consistence between the proposed structure factor and the oxygen content, we have demonstrated that there are two dominant disordered structure regions closely related to the post-oxidation contamination: plate-like configuration and clustered microvoids.

Oxygen Reduction Reaction Measurements on Platinum Electrocatalysts Utilizing Rotating Disk Electrode Technique: I. Impact of Impurities, Measurement Protocols and Applied Corrections

DOE PAGES

Shinozaki, Kazuma; Zack, Jason W.; Richards, Ryan M.; ...

2015-07-22

The rotating disk electrode (RDE) technique is being extensively used as a screening tool to estimate the activity of novel PEMFC electrocatalysts synthesized in lab-scale (mg) quantities. Discrepancies in measured activity attributable to glassware and electrolyte impurity levels, as well as conditioning, protocols and corrections are prevalent in the literature. Moreover, the electrochemical response to a broad spectrum of commercially sourced perchloric acid and the effect of acid molarity on impurity levels and solution resistance were also assessed. Our findings reveal that an area specific activity (SA) exceeding 2.0 mA/cm 2 (20 mV/s, 25°C, 100 kPa, 0.1 M HClO 4)more » for polished poly-Pt is an indicator of impurity levels that do not impede the accurate measurement of the ORR activity of Pt based catalysts. After exploring various conditioning protocols to approach maximum utilization of the electrochemical area (ECA) and peak ORR activity without introducing catalyst degradation, an investigation of measurement protocols for ECA and ORR activity was conducted. Down-selected protocols were based on the criteria of reproducibility, duration of experiments, impurity effects and magnitude of pseudo-capacitive background correction. In sum, statistical reproducibility of ORR activity for poly-Pt and Pt supported on high surface area carbon was demonstrated.« less

Power Balance and Impurity Studies in TCS

NASA Astrophysics Data System (ADS)

Grossnickle, J. A.; Pietrzyk, Z. A.; Vlases, G. C.

2003-10-01

A "zero-dimension" power balance model was developed based on measurements of absorbed power, radiated power, absolute D_α, temperature, and density for the TCS device. Radiation was determined to be the dominant source of power loss for medium to high density plasmas. The total radiated power was strongly correlated with the Oxygen line radiation. This suggests Oxygen is the dominant radiating species, which was confirmed by doping studies. These also extrapolate to a Carbon content below 1.5%. Determining the source of the impurities is an important question that must be answered for the TCS upgrade. Preliminary indications are that the primary sources of Oxygen are the stainless steel end cones. A Ti gettering system is being installed to reduce this Oxygen source. A field line code has been developed for use in tracking where open field lines terminate on the walls. Output from this code is also used to generate grids for an impurity tracking code.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jadeja, K.A.; Patel, K.M.; Tanna, R.L., E-mail: kumarpal@ipr.res.in

Low temperature glow discharge wall conditioning (GDC) using H{sub 2} gas is effective in reduction of oxygen and carbon (low-Z) contain impurities on near surface region of vessel wall. The high retention of hydrogen in vessel wall/components due to long operation of H{sub 2} GDC increases hydrogen out-gassing during tokamak operation and affects the production of high temperature plasma. The hydrogen retention can be reduced using inert gas GDC by sputter cleaning for short duration. But in that case the out-gassing rate of inert gas increases, that again impairs the plasma performance. To overcome above problems, the GDC with hydrogen-inertmore » gas mixture can be used for better removal of C and O surface contaminants and low hydrogen retention in surface. In ADITYA tokamak, H{sub 2}-GDC is carried out regularly after plasma operation, while the GDC with argon-hydrogen (Ar-H{sub 2}) mixture has been experimentally tested to observe the reduction of oxygen and carbon impurities along with low hydrogen retention. In Ar-H{sub 2} GDC, the reason being the formation of ArH{sup +} hydride ions, which has quite long life and more energy compared to H{sub 2}{sup +} ions formed in H{sub 2} GDC for breaking the bond of wall molecules. A systematic comparative study of H{sub 2} GDC and Ar-H{sub 2} Mixture GDC by changing the mixture ratio has been carried out in ADITYA tokamak. The relative levels of oxygen and carbon contain impurities have been measured using residual gas analyzer in both GDC's. We have observed a substantial reduction in oxygen and carbon impurities with a significant improvement in wall condition with Ar-H{sub 2} GDC compared to the H{sub 2} GDC. The effect of wall conditioning by Ar-H{sub 2} GDC on the performance of high temperature plasma operation will be presented in this paper. (author)« less

Palladium silicide formation under the influence of nitrogen and oxygen impurities

NASA Technical Reports Server (NTRS)

Ho, K. T.; Lien, C.-D.; Nicolet, M.-A.

1985-01-01

The effect of impurities on the growth of the Pd2Si layer upon thermal annealing of a Pd film on 100 line-type and amorphous Si substrates is investigated. Nitrogen and oxygen impurities are introduced into either Pd or Si which are subsequently annealed to form Pd2Si. The complementary techniques of Rutherford backscattering spectrometry, and N-15(p, alpha)C-12 or O-18(p, alpha)N-15 nuclear reaction, are used to investigate the behavior of nitrogen or oxygen and the alterations each creates during silicide formation. Both nitrogen and oxygen retard the silicide growth rate if initially present in Si. When they are initially in Pd, there is no significant retardation; instead, an interesting snow-plowing effect of N or O by the reaction interface of Pd2Si is observed. By using N implanted into Si as a marker, Pd and Si appear to trade roles as the moving species when the silicide front reaches the nitrogen-rich region.

Monitoring xenon purity in the LUX detector with a mass spectrometry system

NASA Astrophysics Data System (ADS)

Balajthy, Jon; LUX Experiment Collaboration

2015-04-01

The LUX dark matter search experiment is a 350 kg two-phase liquid/gas xenon time projection chamber located at the 4850 ft level of the Sanford Underground Research Facility in Lead, SD. To monitor for radioactive impurities such as krypton and impurities which limit charge yield such as oxygen, LUX uses a xenon sampling system consisting of a mass spectrometer and a liquid nitrogen cold trap. The cold trap separates the gaseous impurities from a small sample of xenon and allows them to pass to the mass spectrometer for analysis. We report here on results from the LUX xenon sampling program. We also report on methods to enhance the sensitivity of the cold trap technique in preparation for the next-generation LUX-ZEPLIN experiment which will have even more stringent purity requirements.

NBS: Materials measurements

NASA Technical Reports Server (NTRS)

1980-01-01

Measurements in an Auger spectrometer of surface impurity concentrations on liquid gallium showed that the principle impurities were oxygen and carbon. The impurities showed a tendency to collect into plates or clumps. In Pb rich Pb-Sn off eutectic alloys, macrosegration caused by solutal convection was not reduced by vertical or horizontal fields of 0.1 T, but downward solidification virtually eliminated macrosegration in small diameter samples. Phase assemblages of selected compositions on the joints K(Fe0.5 Si-0.5) O2 -SiO2 and KFeO2 - SiO2 were determined over a large range of oxygen partial pressures and the temperature range 800 C to 1400 C.

Isolated oxygen defects in 3C- and 4H-SiC: A theoretical study

NASA Astrophysics Data System (ADS)

Gali, A.; Heringer, D.; Deák, P.; Hajnal, Z.; Frauenheim, Th.; Devaty, R. P.; Choyke, W. J.

2002-09-01

Ab initio calculations in the local-density approximation have been carried out in SiC to determine the possible configurations of the isolated oxygen impurity. Equilibrium geometry and occupation levels were calculated. Substitutional oxygen in 3C-SiC is a relatively shallow effective mass like double donor on the carbon site (OC) and a hyperdeep double donor on the Si site (OSi). In 4H-SiC OC is still a double donor but with a more localized electron state. In 3C-SiC OC is substantially more stable under any condition than OSi or interstitial oxygen (Oi). In 4H-SiC OC is also the most stable one except for heavy n-type doping. We propose that OC is at the core of the electrically active oxygen-related defect family found by deep level transient spectroscopy in 4H-SiC. The consequences of the site preference of oxygen on the SiC/SiO2 interface are discussed.

Low Cost Solar Array Project: Composition Measurements by Analytical Photon Catalysis

NASA Technical Reports Server (NTRS)

Sutton, D. G.; Galvan, L.; Melzer, J.; Heidner, R. F., III

1979-01-01

The applicability of the photon catalysis technique for effecting composition analysis of silicon samples was assessed. Third quarter activities were devoted to the study of impurities in silicon matrices. The evaporation process was shown to be congruent; thus, the spectral analysis of the vapor yields the composition of the bulk sample. Qualitative analysis of metal impurities in silicon was demonstrated e part per million level. Only one atomic spectral interference was noted; however, it is imperative to maintain a leak tight system due to chemical and spectral interferences caused by the presence of even minute amounts of oxygen in the active nitrogen afterglow.

New electron trap in p-type Czochralski silicon

NASA Technical Reports Server (NTRS)

Mao, B.-Y.; Lagowski, J.; Gatos, H. C.

1984-01-01

A new electron trap (acceptor level) was discovered in p-type Czochralski (CZ) silicon by current transient spectroscopy. The behavior of this trap was found to be similar to that of the oxygen thermal donors; thus, 450 C annealing increases the trap concentration while high-temperature annealing (1100-1200 C) leads to the virtual elimination of the trap. The new trap is not observed in either float-zone or n-type CZ silicon. Its energy level depends on the group III doping element in the sample. These findings suggest that the trap is related to oxygen, and probably to the acceptor impurity as well.

The dependence of nano-contact magnetoresistance on the bulk scattering spin asymmetry in CoFe alloys with oxidation impurities

NASA Astrophysics Data System (ADS)

Shiokawa, Yohei; Jung, JinWon; Otsuka, Takahiko; Sahashi, Masashi

2015-08-01

Nano-contact magnetoresistance (NCMR) spin-valves (SVs) using an AlOx nano-oxide-layer (NOL) have numerous nanocontacts in the thin AlOx oxide layer. The NCMR theoretically depends on the bulk scattering spin asymmetry ( β) of the ferromagnetic material in the nanocontacts. To determine the relationship between NCMR and β, we investigated the dependence of NCMR on the composition of the ferromagnetic material Co1-xFex. The samples were annealed at 270 °C and 380 °C to enhance the MR ratio. For both annealing temperatures, the magnetorsistance ratio in the low-resistance area product region at less than 1 Ω μm2 was maximized for Co0.5Fe0.5. To evaluate β exactly, we fabricated current-perpendicular-to-plane giant magnetoresistance SVs with Co1-xFex/Cu/Co1-xFex layers and used Valet and Fert's theory to solve the diffusion equation of the spin accumulation for a ferromagnetic layer/non-ferromagnetic layer of five layers with a finite diffusion length. The evaluated β for Co1-xFex was also maximized for Co0.5Fe0.5. Additionally, to determine the difference between the experimental MR ratio of NCMR SVs and the theoretical MR ratio, we fabricated Co0.5Fe0.5 with oxygen impurities and estimated the decrease in β with increasing oxygen impurity concentration. Our Co0.5Fe0.5 nano-contacts fabricated using ion-assisted oxidation may contain oxygen impurities, and the oxygen impurities might cause a decrease in β and the MR ratio.

Oxygen in GaAs - Direct and indirect effects

NASA Technical Reports Server (NTRS)

Gatos, H. C.; Skowronski, M.; Pawlowicz, L.; Lagowski, J.

1984-01-01

Oxygen has profound effects on the key electronic properties and point defects of GaAs crystals. Thus, when added in the growth system, it decreases the free electron concentration and enhances the concentration of deep donors in the resulting crystals. Both of these effects are highly beneficial for achieving semi-insulating material and have been utilized for that purpose. They have been attributed to the tendency of oxygen to getter silicon impurities during crystal growth. Only recently, it has been found that oxygen in GaAs introduces also a midgap level, ELO, with essentially the same activation energy as EL2 but with four times greater electron capture cross section. The present report reassesses the electrical and optical properties of the midgap levels in GaAs crystals grown by the horizontal Bridgman (HB) and the Czochralski-LEC techniques. Emphasis is placed on the identification of the specific effects of ELO.

Pseudopotential Computations for Metal/Alumina Interfaces

NASA Astrophysics Data System (ADS)

Zhang, Wenqing

2003-03-01

Metal/alumina interfaces are found, for example, in electronic devices, as thermal barrier coatings in gas turbines, and in coatings to inhibit corrosion and wear. Of particular importance to their performance is their adhesion. Ultrasoft pseudopotentials combined with plane wave methods and density-functional theory have been employed to compute the properties of these relatively complex interfaces, including effects of impurity segregation. Interfacial stoichiometry and impurity content affect interfacial properties importantly. Thermodynamic links between our first principles results and metallurgical variables such as oxygen activity and oxygen partial pressure are established. This allows for a comparison between theoretical predictions and experimental measurements. Good agreement is obtained for predicted interfacial variables such as atomic structure and adhesive bond strengths on comparison with results of sessile drop, fracture, and other experiments on interfaces of Ni, Cu, Al, and Ag with alumina [1-3], including effects of water and sulfur interfacial impurities. Understanding of the nature of the adhesive bonding at the atomic level is obtained by the pseudopotential first principles approach. [1] W.Zhang, and J.R.Smith, and A.G.Evans, Acta Mater., 50,3803(2002). [2] W.Zhang, and J.R.Smith, Phys. Rev. Lett. 85, 3225(2000). [3] W.Zhang, and J.R.Smith, Phys. Rev. B61, 16883(2000).

A Spectroscopic Study of Impurity Behavior in Neutral-beam and Ohmically Heated TFTR Discharges

DOE R&D Accomplishments Database

Stratton, B. C.; Ramsey, A. T.; Boody, F. P.; Bush, C. E.; Fonck, R. J.; Groenbner, R. J.; Hulse, R. A.; Richards, R. K.; Schivell, J.

1987-02-01

Quantitative spectroscopic measurements of Z{sub eff}, impurity densities, and radiated power losses have been made for ohmic- and neutral-beam-heated TFTR discharges at a plasma current of 2.2 MA and toroidal field of 4.7 T. Variations in these quantities with line-average plasma density (anti n{sub e}) and beam power up to 5.6 MW are presented for discharges on a graphite movable limiter. A detailed discussion of the use of an impurity transport model to infer absolute impurity densities and radiative losses from line intensity and visible continuum measurements is given. These discharges were dominated by low-Z impurities with carbon having a considerably higher density than oxygen, except in high-anti n{sub e} ohmic discharges, where the densities of carbon and oxygen were comparable. Metallic impurity concentrations and radiative losses were small, resulting in hollow radiated power profiles and fractions of the input power radiated being 30 to 50% for ohmic heating and 30% or less with beam heating. Spectroscopic estimates of the radiated power were in good agreement with bolometrically measured values. Due to an increase in the carbon density, Z{sub eff} rose from 2.0 to 2.8 as the beam power increased from 0 to 5.6 MW, pointing to a potentially serious dilution of the neutron-producing plasma ions as the beam power increased. Both the low-Z and metallic impurity concentrations were approximately constant with minor radius, indicating no central impurity accumulation in these discharges.

Purification of tantalum by plasma arc melting

DOEpatents

Dunn, Paul S.; Korzekwa, Deniece R.

1999-01-01

Purification of tantalum by plasma arc melting. The level of oxygen and carbon impurities in tantalum was reduced by plasma arc melting the tantalum using a flowing plasma gas generated from a gas mixture of helium and hydrogen. The flowing plasma gases of the present invention were found to be superior to other known flowing plasma gases used for this purpose.

Zinc vacancy and oxygen interstitial in ZnO revealed by sequential annealing and electron irradiation

NASA Astrophysics Data System (ADS)

Knutsen, K. E.; Galeckas, A.; Zubiaga, A.; Tuomisto, F.; Farlow, G. C.; Svensson, B. G.; Kuznetsov, A. Yu.

2012-09-01

By combining results from positron annihilation and photoluminescence spectroscopy with data from Hall effect measurements, the characteristic deep level emission centered at ˜1.75 eV and exhibiting an activation energy of thermal quenching of 11.5 meV is associated with the zinc vacancy. Further, a strong indication that oxygen interstitials act as a dominating acceptor is derived from the analysis of charge carrier losses induced by electron irradiation with variable energy below and above the threshold for Zn-atom displacement. We also demonstrate that the commonly observed green emission is related to an extrinsic acceptorlike impurity, which may be readily passivated by oxygen vacancies.

Long-term evolution of the impurity composition and impurity events with the ITER-like wall at JET

NASA Astrophysics Data System (ADS)

Coenen, J. W.; Sertoli, M.; Brezinsek, S.; Coffey, I.; Dux, R.; Giroud, C.; Groth, M.; Huber, A.; Ivanova, D.; Krieger, K.; Lawson, K.; Marsen, S.; Meigs, A.; Neu, R.; Puetterich, T.; van Rooij, G. J.; Stamp, M. F.; Contributors, JET-EFDA

2013-07-01

This paper covers aspects of long-term evolution of intrinsic impurities in the JET tokamak with respect to the newly installed ITER-like wall (ILW). At first the changes related to the change over from the JET-C to the JET-ILW with beryllium (Be) as the main wall material and tungsten (W) in the divertor are discussed. The evolution of impurity fluxes in the newly installed W divertor with respect to studying material migration is described. In addition, a statistical analysis of transient impurity events causing significant plasma contamination and radiation losses is shown. The main findings comprise a drop in carbon content (×20) (see also Brezinsek et al (2013 J. Nucl. Mater. 438 S303)), low oxygen content (×10) due to the Be first wall (Douai et al 2013 J. Nucl. Mater. 438 S1172-6) as well as the evolution of the material mix in the divertor. Initially, a short period of repetitive ohmic plasmas was carried out to study material migration (Krieger et al 2013 J. Nucl. Mater. 438 S262). After the initial 1600 plasma seconds the material surface composition is, however, still evolving. With operational time, the levels of recycled C are increasing slightly by 20% while the Be levels in the deposition-dominated inner divertor are dropping, hinting at changes in the surface layer material mix made of Be, C and W. A steady number of transient impurity events, consisting of W and constituents of inconel, is observed despite the increase in variation in machine operation and changes in magnetic configuration as well as the auxiliary power increase.

VUV/XUV measurements of impurity emission in plasmas with liquid lithium surfaces on LTX [VUV/XUV measurements of low recycling plasmas with liquid lithium surfaces on LTX

DOE PAGES

Tritz, Kevin; Bell, Ronald E.; Beiersdorfer, Peter; ...

2014-11-12

The VUV/XUV spectrum has been measured on the Lithium Tokamak eXperiment (LTX) using a transmission grating imaging spectrometer (TGIS) coupled to a direct-detection x-ray charge-coupled device camera. TGIS data show significant changes in the ratios between the lithium and oxygen impurity line emission during discharges with varying lithium wall conditions. Lithium coatings that have been passivated by lengthy exposure to significant levels of impurities contribute to a large O/Li ratio measured during LTX plasma discharges. Furthermore, previous results have indicated that a passivated lithium film on the plasma facing components will function as a stronger impurity source when in themore » form of a hot liquid layer compared to a solid lithium layer. However, recent TGIS measurements of plasma discharges in LTX with hot stainless steel boundary shells and a fresh liquid lithium coating show lower O/Li impurity line ratios when compared to discharges with a solid lithium film on cool shells. In conclusion, these new measurements help elucidate the somewhat contradictory results of the effects of solid and liquid lithium on plasma confinement observed in previous experiments.« less

Removal of contaminant gases from an electrolytic urine pretreatment process. [in spacecraft life support systems

NASA Technical Reports Server (NTRS)

Colombo, G. V.; Putnam, D. F.

1977-01-01

The effluent gas stream from an electrolytic urine pretreatment process was analyzed by gas chromatography-mass spectroscopy and wet chemical methods to determine its composition. The major constituents were identified as: hydrogen, carbon dioxide, oxygen, nitrogen, water vapor, and chlorine. The trace impurities were chlorinated light hydrocarbons, and a number of other organic impurities in the low ppm range. Several methods of removing all of the undesirable gases to levels acceptable for return to a space cabin atmosphere were investigated experimentally. A subsystem concept comprised of the following sequential unit processes and operations was successfully demonstrated: (1) raw urine scrubbing, (2) silica gel sorption, (3) dilution with cabin air, and (4) catalytic oxidation.

Oxidation Kinetics of Chemically Vapor-Deposited Silicon Carbide in Wet Oxygen

NASA Technical Reports Server (NTRS)

Opila, Elizabeth J.

1994-01-01

The oxidation kinetics of chemically vapor-deposited SiC in dry oxygen and wet oxygen (P(sub H2O) = 0.1 atm) at temperatures between 1200 C and 1400 C were monitored using thermogravimetric analysis. It was found that in a clean environment, 10% water vapor enhanced the oxidation kinetics of SiC only very slightly compared to rates found in dry oxygen. Oxidation kinetics were examined in terms of the Deal and Grove model for oxidation of silicon. It was found that in an environment containing even small amounts of impurities, such as high-purity Al2O3 reaction tubes containing 200 ppm Na, water vapor enhanced the transport of these impurities to the oxidation sample. Oxidation rates increased under these conditions presumably because of the formation of less protective sodium alumino-silicate scales.

Tangential Flow Filtration of Hemoglobin

PubMed Central

Sun, Guoyong; Harris, David R.

2009-01-01

Bovine and human hemoglobin (bHb and hHb, respectively) was purified from bovine and human red blood cells (bRBCs and hRBCs, respectively) via tangential flow filtration (TFF) in four successive stages. TFF is a fast and simple method to purify Hb from RBCs using filtration through hollow fiber (HF) membranes. Most of the Hb was retained in stage III (100 kDa HF membrane) and displayed methemoglobin levels less than 1%, yielding final concentrations of 318 and 300 mg/mL for bHb and hHb, respectively. Purified Hb exhibited much lower endotoxin levels than their respective RBCs. The purity of Hb was initially assessed via SDS-PAGE, and showed tiny impurity bands for the stage III retentate. The oxygen affinity (P50), and cooperativity coefficient (n) were regressed from the measured oxygen-RBC/Hb equilibrium curves of RBCs and purified Hb. These results suggest that TFF yielded oxygen affinities of bHb and hHb that are comparable to values in the literature. LC-MS was used to measure the molecular weight of the alpha (α) and beta (β) globin chains of purified Hb. No impurity peaks were present in the HPLC chromatograms of purified Hb. The mass of the molecular ions corresponding to the α and β globin chains agreed well with the calculated theoretical mass of the α-and β-globin chains. Taken together, our results demonstrate that HPLC grade Hb can be generated via TFF. In general, this method can be more broadly applied to purify Hb from any source of RBCs. This work is significant, since it outlines a simple method for generating Hb for synthesis and/or formulation of Hb-based oxygen carriers (HBOCs). PMID:19224583

Classical confinement and outward convection of impurity ions in the MST RFP

NASA Astrophysics Data System (ADS)

Kumar, S. T. A.; Den Hartog, D. J.; Mirnov, V. V.; Caspary, K. J.; Magee, R. M.; Brower, D. L.; Chapman, B. E.; Craig, D.; Ding, W. X.; Eilerman, S.; Fiksel, G.; Lin, L.; Nornberg, M.; Parke, E.; Reusch, J. A.; Sarff, J. S.

2012-05-01

Impurity ion dynamics measured with simultaneously high spatial and temporal resolution reveal classical ion transport in the reversed-field pinch. The boron, carbon, oxygen, and aluminum impurity ion density profiles are obtained in the Madison Symmetric Torus [R. N. Dexter et al., Fusion Technol. 19, 131 (1991)] using a fast, active charge-exchange-recombination-spectroscopy diagnostic. Measurements are made during improved-confinement plasmas obtained using inductive control of tearing instability to mitigate stochastic transport. At the onset of the transition to improved confinement, the impurity ion density profile becomes hollow, with a slow decay in the core region concurrent with an increase in the outer region, implying an outward convection of impurities. Impurity transport from Coulomb collisions in the reversed-field pinch is classical for all collisionality regimes, and analysis shows that the observed hollow profile and outward convection can be explained by the classical temperature screening mechanism. The profile agrees well with classical expectations. Experiments performed with impurity pellet injection provide further evidence for classical impurity ion confinement.

Impurity distribution and microstructure of Ga-doped ZnO films grown by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Kvit, A. V.; Yankovich, A. B.; Avrutin, V.; Liu, H.; Izyumskaya, N.; Özgür, Ü.; Morkoç, H.; Voyles, P. M.

2012-12-01

We report microstructural characterization of heavily Ga-doped ZnO (GZO) thin films on GaN and sapphire by aberration-corrected scanning transmission electron microscopy. Growth under oxygen-rich and metal-rich growth conditions leads to changes in the GZO polarity and different extended defects. For GZO layers on sapphire, the primary extended defects are voids, inversion domain boundaries, and low-angle grain boundaries. Ga doping of ZnO grown under metal-rich conditions causes a switch from pure oxygen polarity to mixed oxygen and zinc polarity in small domains. Electron energy loss spectroscopy and energy dispersive spectroscopy spectrum imaging show that Ga is homogeneous, but other residual impurities tend to accumulate at the GZO surface and at extended defects. GZO grown on GaN on c-plane sapphire has Zn polarity and no voids. There are misfit dislocations at the interfaces between GZO and an undoped ZnO buffer layer and at the buffer/GaN interface. Low-angle grain boundaries are the only threading microstructural defects. The potential effects of different extended defects and impurity distributions on free carrier scattering are discussed.

Impurity engineering of Czochralski silicon used for ultra large-scaled-integrated circuits

NASA Astrophysics Data System (ADS)

Yang, Deren; Chen, Jiahe; Ma, Xiangyang; Que, Duanlin

2009-01-01

Impurities in Czochralski silicon (Cz-Si) used for ultra large-scaled-integrated (ULSI) circuits have been believed to deteriorate the performance of devices. In this paper, a review of the recent processes from our investigation on internal gettering in Cz-Si wafers which were doped with nitrogen, germanium and/or high content of carbon is presented. It has been suggested that those impurities enhance oxygen precipitation, and create both denser bulk microdefects and enough denuded zone with the desirable width, which is benefit of the internal gettering of metal contamination. Based on the experimental facts, a potential mechanism of impurity doping on the internal gettering structure is interpreted and, a new concept of 'impurity engineering' for Cz-Si used for ULSI is proposed.

Use of accelerated helium-3 ions for determining oxygen and carbon impurities in some pure materials

NASA Technical Reports Server (NTRS)

Aleksandrova, G. I.; Borisov, G. I.; Demidov, A. M.; Zakharov, Y. A.; Sukhov, G. V.; Shmanenkova, G. I.; Shchelkova, V. P.

1978-01-01

Methods are developed for the determination of O impurity in Be and Si carbide and concurrent determination of C and O impurities in Si and W by irradiation with accelerated He-3 ions and subsequent activity measurements of C-11 and F-18 formed from C and O with the aid of a gamma-gamma coincidence spectrometer. Techniques for determining O in Ge and Ga arsenide with radiochemical separation of F-18 are also described.

Hydrogen-impurity complexes in III V semiconductors

NASA Astrophysics Data System (ADS)

Ulrici, W.

2004-12-01

This review summarizes the presently available knowledge concerning hydrogen-impurity complexes in III-V compounds. The impurities form shallow acceptors on group III sites (Be, Zn, Cd) and on group V sites (C, Si, Ge) as well as shallow donors on group V sites (S, Se, Te) and on group III sites (Si, Sn). These complexes are mainly revealed by their hydrogen stretching modes. Therefore, nearly all information about their structure and dynamic properties is derived from vibrational spectroscopy. The complexes of shallow impurities with hydrogen have been most extensively investigated in GaAs, GaP and InP. This holds also for Mg-H in GaN. The complexes exhibit a different microscopic structure, which is discussed in detail. The isoelectronic impurity nitrogen, complexed with one hydrogen atom, is investigated in detail in GaAs and GaP. Those complexes can exist in different charge states. The experimental results such as vibrational frequencies, the microscopic structure and the activation energy for reorientation for many of these complexes are in very good agreement with results of ab initio calculations. Different types of oxygen-hydrogen complexes in GaAs and GaP are described, with one hydrogen atom or two hydrogen atoms bonded to oxygen. Three of these complexes in GaAs were found to be electrically active.

One-Step Synthesis of B/N Co-doped Graphene as Highly Efficient Electrocatalyst for the Oxygen Reduction Reaction: Synergistic Effect of Impurities.

PubMed

Mazánek, Vlastimil; Matějková, Stanislava; Sedmidubský, David; Pumera, Martin; Sofer, Zdeněk

2018-01-19

In the last decade, numerous studies of graphene doping by various metal and nonmetal elements have been done in order to obtain tailored properties, such as non-zero band gap, electrocatalytic activity, or controlled optical properties. From nonmetal elements, boron and nitrogen were the most studied dopants. Recently, it has been shown that in some cases the enhanced electrocatalytic activity of graphene and its derivatives can be attributed to metal impurities rather than to nonmetal elements. In this paper, we investigated the electrocatalytical properties of B/N co-doped graphene with respect to the content of metallic impurities introduced by the synthesis procedures. For this purpose, a permanganate (Hummers) and a chlorate (Hofmann) route were used for the preparation of the starting graphene oxides (GO). The GO used for the synthesis of B/N co-doped graphene had significantly difference compositions of oxygen functionalities as well as metallic impurities introduced by the different synthetic procedures. We performed a detailed structural and chemical analysis of the doped graphene samples to correlate their electrocatalytic activity with the concentration of incorporated boron and nitrogen as well as metallic impurities. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Technical Basis for Water Chemistry Control of IGSCC in Boiling Water Reactors

NASA Astrophysics Data System (ADS)

Gordon, Barry; Garcia, Susan

Boiling water reactors (BWRs) operate with very high purity water. However, even the utilization of near theoretical conductivity water cannot prevent intergranular stress corrosion cracking (IGSCC) of sensitized stainless steel, wrought nickel alloys and nickel weld metals under oxygenated conditions. IGSCC can be further accelerated by the presence of certain impurities dissolved in the coolant. The goal of this paper is to present the technical basis for controlling various impurities under both oxygenated, i.e., normal water chemistry (NWC) and deoxygenated, i.e., hydrogen water chemistry (HWC) conditions for mitigation of IGSCC. More specifically, the effects of typical BWR ionic impurities (e.g., sulfate, chloride, nitrate, borate, phosphate, etc.) on IGSCC propensities in both NWC and HWC environments will be discussed. The technical basis for zinc addition to the BWR coolant will also provided along with an in-plant example of the most severe water chemistry transient to date.

Influence of Ga vacancies, Mn and O impurities on the ferromagnetic properties of GaN micro- and nanostructures

NASA Astrophysics Data System (ADS)

Guzmán, G.; Escudero, R.; Silva, R.; Herrera, M.

2018-04-01

We present a study of the influence of gallium vacancy (VGa) point defects on the ferromagnetic properties of GaN:Mn and GaN:Mn,O micro- and nanostructures. Results demonstrate that the generation of these point defects enhances the ferromagnetic signal of GaN:Mn microstructures, while incorporation of oxygen as an impurity inhibits this property. XPS measurements revealed that Mn impurities in ferromagnetic GaN:Mn samples mainly exhibit a valence state of 2+. Cathodoluminescence (CL) spectra from Mn-doped GaN samples displayed emissions centered at about 1.97 eV, attributed to transitions between the 4T1-6A1 states of the Mn2+ d orbitals, and emissions centered at 2.45 and 2.9 eV, associated with the presence of VGa. CL measurements also revealed a blue shift of the GaN band-edge emission generated by the expansion of the wurtzite lattice due to Mn incorporation, which was confirmed by XRD measurements. These latter measurements also revealed an amorphization of GaN:Mn due to the incorporation of oxygen as impurities. The GaN:Mn samples were synthesized by thermal evaporation of GaN and MnCO3 powders onto Ni0.8Cr0.2/Si(100) in a horizontal furnace operated at low vacuum. The residual air inside the system was used as a source of oxygen during the synthesis of Mn and O co-doped GaN nanostructures. Mn and O impurities were incorporated into the nanostructures at different concentrations by varying the growth temperature. Energy Dispersive Spectroscopy, XRD, and XPS measurements confirmed that the obtained samples predominantly consisted of GaN.

Space charge characteristics of fluorinated polyethylene: Different effects of fluorine and oxygen

NASA Astrophysics Data System (ADS)

Zhao, Ni; Nie, Yongjie; Li, Shengtao

2018-04-01

Direct fluorination are proved having obvious effect on space charge characteristics of polyethylene. It is believed that fluorine has a positive effect on suppressing space charge injection while oxygen impurity has a negative effect. However, the mechanism for the opposite effect of fluorine and oxygen is still not clear. In this paper, the different effects of fluorine and oxygen on space charge characteristics of fluorinated low density polyethylene (LDPE) are investigated on the basis of dielectric property, chemical constitutes and trap performance of surface fluorinated layers. The results show that direct fluorination has obvious effect on chemical constitutes and dielectric properties of surface fluorinated layer. Introduced fluorine is the main factor for suppressing charge injection from the electrodes, because it seriously changes the chemical constitutes and further the trap properties of the surface fluorinated layer. While introduction of oxygen results in heterocharges and makes space charge distribution complex, due to the ionization of generated small groups like C=O containing groups. Moreover, direct fluorination will result in cleavage of some LDPE molecules whatever there is oxygen impurity or not.

Interconversion of intrinsic defects in SrTi O3(001 )

NASA Astrophysics Data System (ADS)

Chambers, S. A.; Du, Y.; Zhu, Z.; Wang, J.; Wahila, M. J.; Piper, L. F. J.; Prakash, A.; Yue, J.; Jalan, B.; Spurgeon, S. R.; Kepaptsoglou, D. M.; Ramasse, Q. M.; Sushko, P. V.

2018-06-01

Photoemission features associated with states deep in the band gap of n -SrTi O3(001 ) are found to be ubiquitous in bulk crystals and epitaxial films. These features are present even when there is little signal near the Fermi level. Analysis reveals that these states are deep-level traps associated with defects. The commonly investigated defects—O vacancies, Sr vacancies, and aliovalent impurity cations on the Ti sites—cannot account for these features. Rather, ab initio modeling points to these states resulting from interstitial oxygen and its interaction with donor electrons.

Presence, segregation and reactivity of H, C and N dissolved in some refractory oxides

NASA Technical Reports Server (NTRS)

Freund, F.

1986-01-01

The sources of impurities, particularly carbon, in high melting oxides and silicates are discussed, along with detection and quantification methods. The impurities are important for their effects on bulk material properties through the media of, e.g., surface or grain boundary characteristics. The impurities are usually encountered by the contact of the oxide (refractory) material with volatiles such as H2O and CO2, which become incorporated in the material and form anion complexes with oxygen acting as a covalent bonded ligand. The specific processes undergone by MgO in assimilating C impurities are delineated, using data obtained with X-ray photoelectron spectroscopy, Auger electron spectroscopy, secondary ion mass spectrometry and nuclear reaction profiling. Finally, maintenance of a supersaturated solid solution with C impurities by space charge control is described as a means of offset impurity effects.

Evaluation of Li{sub 3}N accumulation in a fused LiCl/Li salt matrix

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eberle, C.S.

1998-09-01

Pyrochemical conditioning of spent nuclear fuel for the purpose of final disposal is currently being demonstrated at Argonne National Laboratory (ANL), and ongoing research in this area includes the demonstration of this process on spent oxide fuel. In conjunction with this research, a pilot scale of the preprocessing stage is being designed by ANL-West to demonstrate the in situ hot cell capability of the chemical reduction process. An impurity evaluation was completed for a Li/LiCl salt matrix in the presence of spent light water reactor uranium oxide fuel. A simple analysis was performed in which the sources of impurities inmore » the salt matrix were only from the cell atmosphere. Only reactions with the lithium were considered. The levels of impurities were shown to be highly sensitive system conditions. A predominance diagram for the Li-O-N system was constructed for the device, and the general oxidation, nitridation, and combined reactions were calculated as a function of oxygen and nitrogen partial pressure. These calculations and hot cell atmosphere data were used to determine the total number and type of impurities expected in the salt matrix, and the mass rate for the device was determined.« less

Method for the purification of noble gases, nitrogen and hydrogen

DOEpatents

Baker, J.D.; Meikrantz, D.H.; Tuggle, D.G.

1997-09-23

A method and apparatus are disclosed for the purification and collection of hydrogen isotopes in a flowing inert gaseous mixture containing impurities, wherein metal alloy getters having the capability of sorbing non-hydrogen impurities such as oxygen, carbon dioxide, carbon monoxide, methane, ammonia, nitrogen and water vapor are utilized to purify the gaseous mixture of impurities. After purification hydrogen isotopes may be more efficiently collected. A plurality of parallel process lines utilizing metal getter alloys can be used to provide for the continuous purification and collection of the hydrogen isotopes. 15 figs.

Method for the purification of noble gases, nitrogen and hydrogen

DOEpatents

Baker, John D.; Meikrantz, David H.; Tuggle, Dale G.

1997-01-01

A method and apparatus for the purification and collection of hydrogen isotopes in a flowing inert gaseous mixture containing impurities, wherein metal alloy getters having the capability of sorbing non-hydrogen impurities such as oxygen, carbon dioxide, carbon monoxide, methane, ammonia, nitrogen and water vapor are utilized to purify the gaseous mixture of impurities. After purification hydrogen isotopes may be more efficiently collected. A plurality of parallel process lines utilizing metal getter alloys can be used to provide for the continuous purification and collection of the hydrogen isotopes.

Recombination activity of nickel, copper, and oxygen atoms segregating at grain boundaries in mono-like silicon crystals

NASA Astrophysics Data System (ADS)

Ohno, Yutaka; Kutsukake, Kentaro; Deura, Momoko; Yonenaga, Ichiro; Shimizu, Yasuo; Ebisawa, Naoki; Inoue, Koji; Nagai, Yasuyoshi; Yoshida, Hideto; Takeda, Seiji

2016-10-01

Three-dimensional distribution of impurity atoms was determined at functional Σ5{013} and small-angle grain boundaries (GBs) in as-grown mono-like silicon crystals by atom probe tomography combined with transmission electron microscopy, and it was correlated with the recombination activity of those GBs, CGB, revealed by photoluminescence imaging. Nickel (Ni), copper (Cu), and oxygen atoms preferentially segregated at the GBs on which arrays of dislocations existed, while those atoms scarcely segregated at Σ5{013} GBs free from dislocations. Silicides containing Ni and Cu about 5 nm in size and oxides about 1 nm in size were formed along the dislocation arrays on those GBs. The number of segregating impurity atoms per unit GB area for Ni and that for Cu, NNi and NCu, were in a trade-off correlation with that for oxygen, NO, as a function of CGB, while the sum of those numbers was almost constant irrespective of the GB character, CGB, and the dislocation density on GBs. CGB would be explained as a linear combination of those numbers: CGB (in %) ˜400(0.38NO + NNi + NCu) (in atoms/nm2). The GB segregation of oxygen atoms would be better for solar cells, rather than that of metal impurities, from a viewpoint of the conversion efficiency of solar cells.

Magnetic impurity effect on charge and magnetic order in doped La1.5Ca0.5CoO4

NASA Astrophysics Data System (ADS)

Horigane, K.; Hiraka, H.; Tomiyasu, K.; Ohoyama, K.; Louca, D.; Yamada, K.

2012-02-01

Neutron scattering experiments were performed on single crystals of magnetic impurity doped cobalt oxides La1.5Ca0.5CoO4 to characterize the charge and spin orders. We newly found contrasting impurity effects. Two types of magnetic peaks are observed at q = (0.5,0,L) with L = half-integer and integer in La1.5Ca0.5CoO4, while magnetic peak at L = half-integer (integer) was only observed in Mn (Fe)-substituted sample. Although Mn and Fe impurities degrade charge and magnetic order, Cr impurity stabilizes the ordering at x = 0.5. Based on the crystal structural analysis of Cr doped sample, we found that the excess oxygen and change of octahedron around Co3+ were realized in Cr doped sample.

Oscillatory interaction between O impurities and Al adatoms on Al(111) and its effect on nucleation and growth.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hansen, Henri; Linke, Udo; Feibelman, Peter Julian

2003-07-01

We present a combined experimental and theoretical study of submonolayer growth in the presence of predeposited immobile impurities. Scanning tunneling microscopy measurements of Al/Al(1 1 1) epitaxy in the presence of oxygen adsorbates show that immobile O impurities influence all aspects of the early stages of homoepitaxial growth on Al(1 1 1). Possible scenarios for modified growth are investigated using kinetic Monte Carlo simulations. Dependences of island density on temperature, impurity concentration and strength and type of adatom-impurity interaction are compared. The comparison shows that the morphology of the growing Al film cannot result from only one interaction type: attractivemore » or repulsive. An oscillatory interaction, suggested by ab initio calculations, is proposed to explain the behavior of the system.« less

Interplay of dopant, defects and electronic structure in driving ferromagnetism in Co-doped oxides: TiO(2), CeO(2) and ZnO.

PubMed

Ali, Bakhtyar; Shah, Lubna R; Ni, C; Xiao, J Q; Shah, S Ismat

2009-11-11

A comprehensive study of the defects and impurity (Co)-driven ferromagnetism is undertaken in the oxide semiconductors: TiO(2), ZnO and CeO(2). The effect of magnetic (Co(2+)) and non-magnetic (Cu(2+)) impurities in conjunction with defects, such as oxygen vacancies (V(o)), have been thoroughly investigated. Analyses of the x-ray diffraction (XRD) and x-ray photoelectron spectroscopy (XPS) data reveal the incorporation of cobalt in the lattice, with no signature of cobalt segregation. It is shown that oxygen vacancies are necessary for the ferromagnetic coupling in the Co-doped oxides mentioned above. The possible exchange mechanisms responsible for the ferromagnetism are discussed in light of the energy levels of dopants in the host oxides. In addition, Co and Cu co-doped TiO(2) samples are studied in order to understand the role of point defects in establishing room temperature ferromagnetism. The parameters calculated from the bound magnetic polaron (BMP) and Jorgensen's optical electronegativity models offer a satisfactory explanation of the defect-driven ferromagnetism in the doped/co-doped samples.

First-principles study of uranium carbide: Accommodation of point defects and of helium, xenon, and oxygen impurities

NASA Astrophysics Data System (ADS)

Freyss, Michel

2010-01-01

Point defects and volatile impurities (helium, xenon, oxygen) in uranium monocarbide UC are studied by first-principles calculations. Preliminarily, bulk properties of UC and of two other uranium carbide phases, UC2 and U2C3 , are calculated in order to compare them to experimental data and to get confidence in the use of the generalized gradient approximation for this class of compounds. The subsequent study of different types of point defects shows that the carbon sublattice best accommodates the defects. The perturbation of the crystal structure induced by the defects is weak and the interaction between defects is found short range. Interstitial carbon dumbbells possibly play an important role in the diffusion of carbon atoms. The most favorable location of diluted helium, xenon, and oxygen impurities in the UC crystal lattice is then determined. The rare-gas atoms occupy preferably a uranium substitution site or a uranium site in a U-C bivacancy. But their incorporation in UC is, however, not energetically favorable, especially for xenon, suggesting their propensity to diffuse in the material and/or form bubbles. On the other hand, oxygen atoms are very favorably incorporated as diluted atoms in the UC lattice, confirming the easy oxidation of UC. The oxygen atoms preferably occupy a carbon substitution site or the carbon site of a U-C bivacancy. Our results are compared to available experimental data on UC and to similar studies by first-principles calculations for other carbides and nitrides with the rock-salt structure.

High Temperature Reactions of Uranium Dioxide with Various Metal Oxides

DTIC Science & Technology

1956-02-20

manganese, nickel , lead, and tin. Subtracting the total of these impurities from the oxygen remainder would give a more nearly 1:2 uranium -oxygen ratio. The...Astin, Dire~ctor High -Temperature Reactions of Uranium Dioxide With Various Metal Oxides Acceson For NTIS CRAWI DTfC TAB Unannounced D JustifiCation...1 2. The uranium -oxygen system ------------------------------------- 1 3. Binary systems containing

Device for measuring the total concentration of oxygen in gases

DOEpatents

Isaacs, Hugh S.; Romano, Anthony J.

1977-01-01

This invention provides a CO equilibrium in a device for measuring the total concentration of oxygen impurities in a fluid stream. To this end, the CO equilibrium is produced in an electrochemical measuring cell by the interaction of a carbon element in the cell with the chemically combined and uncombined oxygen in the fluid stream at an elevated temperature.

Determination of elemental impurities and U and O isotopic compositions with a view to identify the geographical and industrial origins of uranium ore concentrates

NASA Astrophysics Data System (ADS)

Salaun, A.; Hubert, A.; Pointurier, F.; Aupiais, J.; Pili, E.; Richon, P.; Fauré, A.; Diallo, S.

2012-12-01

First events of illicit trafficking of nuclear and radiological materials occurred 50 years ago. Nuclear forensics expertise are aiming at determining the use of seized material, its industrial history and provenance (geographical area, place of production or processing), at assisting in the identification and dismantling of illicit trafficking networks. This information is also valuable in the context of inspections of declared facilities to verify the consistency of operator's declaration. Several characteristics can be used to determine the origin of uranium ore concentrates such as trace elemental impurity patterns (Keegan et al., 2008 ; Varga et al., 2010a, 2010b) or uranium, oxygen and lead isotopic compositions (Tamborini et al., 2002a, 2002b ; Wallenius et al., 2006; Varga et al., 2009). We developed analytical procedures for measuring the isotopic compositions of uranium (234U/238U and 235U/238U) and oxygen (18O/16O) and levels of elemental impurities (e.g. REE, Th) from very small amounts of uranium ore concentrates (or yellow cakes). Micrometer particles and few milligrams of material are used for oxygen isotope measurements and REE determination, respectively. Reference materials were analyzed by mass spectrometry (TIMS, SF-ICP-MS and SIMS) to validate testing protocols. Finally, materials of unknown origin were analyzed to highlight significant differences and determine whether these differences allow identifying the origin of these ore concentrates. References: Keegan, E., et al. (2008). Applied Geochemistry 23, 765-777. Tamborini, G., et al. (2002a). Analytical Chemistry 74, 6098-6101. Tamborini, G., et al. (2002b). Microchimica Acta 139, 185-188. Varga, Z., et al. (2009). Analytical Chemistry 81, 8327-8334. Varga, Z., et al. (2010a). Talanta 80, 1744-1749. Varga, Z., et al. (2010b). Radiochimica Acta 98, 771-778 Wallenius, M., et al. (2006). Forensic Science International 156, 55-62.

Effect of V/III ratio on the surface morphology and electrical properties of m-plane (10 1 bar 0) GaN homoepitaxial layers

NASA Astrophysics Data System (ADS)

Barry, Ousmane I.; Tanaka, Atsushi; Nagamatsu, Kentaro; Bae, Si-Young; Lekhal, Kaddour; Matsushita, Junya; Deki, Manato; Nitta, Shugo; Honda, Yoshio; Amano, Hiroshi

2017-06-01

We have investigated the effect of V/III ratio on the surface morphology, impurity concentration and electrical properties of m-plane (10 1 bar 0) Gallium Nitride (GaN) homoepitaxial layers. Four-sided pyramidal hillocks are observed on the nominally on-axis m-plane GaN films. Hillocks sizes relatively increase by increasing the V/III ratio. All facets of pyramidal hillocks exhibit well-defined step-terrace features. Secondary ion mass spectrometry depth profiles reveal that carbon impurities decrease by increasing the V/III ratio while the lowest oxygen content is found at an optimized V/III ratio of 900. Vertical Schottky barrier diodes fabricated on the m-GaN samples were characterized. Low leakage current densities of the order of 10-10 A/cm2 at -5 V are obtained at the optimum V/III ratio. Oxygen impurities and screw-component dislocations around hillocks are found to have more detrimental impact on the leakage current mechanism.

Modeling Electronegative Impurity Concentrations in Liquid Argon Detectors

NASA Astrophysics Data System (ADS)

Tang, Wei; Li, Yichen; Thorn, Craig; Qian, Xin

2017-01-01

Achieving long electron lifetime is crucial to reach the high performance of large Liquid Argon Time Projection Chamber (LArTPC) envisioned for next generation neutrino experiments. We have built up a quantitative model to describe the impurity distribution and transportation in a cryostat. Henrys constants of Oxygen and water, which describe the partition of impurities between gas argon and liquid argon, have been deduced through this model with the measurements in BNL 20-L LAr test stand. These results indicate the importance of the gas purification system and prospects on large LArTPC detectors will be discussed.

Kinetic shear Alfvén instability in the presence of impurity ions in tokamak plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Gaimin; Shen, Y.; Xie, T.

2013-10-15

The effects of impurity ions on the kinetic shear Alfvén (KSA) instability in tokamak plasmas are investigated by numerically solving the integral equations for the KSA eigenmode in the toroidal geometry. The kinetic effects of hydrogen and impurity ions, including transit motion, finite ion Larmor radius, and finite-orbit-width, are taken into account. Toroidicity induced linear mode coupling is included through the ballooning-mode representation. Here, the effects of carbon, oxygen, and tungsten ions on the KSA instability in toroidal plasmas are investigated. It is found that, depending on the concentration and density profile of the impurity ions, the latter can bemore » either stabilizing or destabilizing for the KSA modes. The results here confirm the importance of impurity ions in tokamak experiments and should be useful for analyzing experimental data as well as for understanding anomalous transport and control of tokamak plasmas.« less

Delta-Doping at Wafer Level for High Throughput, High Yield Fabrication of Silicon Imaging Arrays

NASA Technical Reports Server (NTRS)

Hoenk, Michael E. (Inventor); Nikzad, Shoulch (Inventor); Jones, Todd J. (Inventor); Greer, Frank (Inventor); Carver, Alexander G. (Inventor)

2014-01-01

Systems and methods for producing high quantum efficiency silicon devices. A silicon MBE has a preparation chamber that provides for cleaning silicon surfaces using an oxygen plasma to remove impurities and a gaseous (dry) NH3 + NF3 room temperature oxide removal process that leaves the silicon surface hydrogen terminated. Silicon wafers up to 8 inches in diameter have devices that can be fabricated using the cleaning procedures and MBE processing, including delta doping.

Defect related electrical and optical properties of AlN bulk crystals grown by physical vapor transport

NASA Astrophysics Data System (ADS)

Irmscher, Klaus

AlN crystallizes thermodynamically stable in the wurtzite structure and possesses a direct band gap of about 6 eV. It is the ideal substrate for the epitaxial growth of Al-rich AlxGa1-xN films that enable deep ultraviolet (UV) emitters. Appropriate AlN bulk crystals can be grown by physical vapor transport (PVT). Besides high structural perfection, such substrate crystals should be highly UV transparent and ideally, electrically conductive. It is well known that point defects like impurities and intrinsic defects may introduce electronic energy levels within the bandgap, which lead to additional optical absorption or electrical compensation. Among the impurities, which may be incorporated into the AlN crystals during PVT growth at well above 2000 ° C, oxygen, carbon, and silicon play the major role. Based on our own experimental data as well as on experimental and theoretical results reported in literature, we discuss energy levels, charge states and possible negative-U behavior of these impurities and of vacancy-type defects. In particular, we develop a model that explains the absorption behavior of the crystals in dependence on the Fermi level that can be controlled by the growth conditions, including intentional doping. Further, we pay attention on spectroscopic investigations giving direct evidence for the chemical nature and atomic arrangement of the involved point defects. As examples local vibrational mode (LVM) spectroscopy of carbon related defects and recent reports of electron paramagnetic resonance (EPR) spectroscopy are discussed.

Liquidus slopes of impurities in ITS-90 fixed points from the mercury point to the copper point in the low concentration limit

NASA Astrophysics Data System (ADS)

Pearce, Jonathan V.; Gisby, John A.; Steur, Peter P. M.

2016-08-01

A knowledge of the effect of impurities at the level of parts per million on the freezing temperature of very pure metals is essential for realisation of ITS-90 fixed points. New information has become available for use with the thermodynamic modelling software MTDATA, permitting calculation of liquidus slopes, in the low concentration limit, of a wider range of binary alloy systems than was previously possible. In total, calculated values for 536 binary systems are given. In addition, new experimental determinations of phase diagrams, in the low impurity concentration limit, have recently appeared. All available data have been combined to provide a comprehensive set of liquidus slopes for impurities in ITS-90 metal fixed points. In total, liquidus slopes for 838 systems are tabulated for the fixed points Hg, Ga, In, Sn, Zn, Al, Ag, Au, and Cu. It is shown that the value of the liquidus slope as a function of impurity element atomic number can be approximated using a simple formula, and good qualitative agreement with the existing data is observed for the fixed points Al, Ag, Au and Cu, but curiously the formula is not applicable to the fixed points Hg, Ga, In, Sn, and Zn. Some discussion is made concerning the influence of oxygen on the liquidus slopes, and some calculations using MTDATA are discussed. The BIPM’s consultative committee for thermometry has long recognised that the sum of individual estimates method is the ideal approach for assessing uncertainties due to impurities, but the community has been largely powerless to use the model due to lack of data. Here, not only is data provided, but a simple model is given to enable known thermophysical data to be used directly to estimate impurity effects for a large fraction of the ITS-90 fixed points.

Insights to Superconducting Radio-Frequency Cavity Processing from First Principles Calculations and Spectroscopic Techniques

NASA Astrophysics Data System (ADS)

Ford, Denise Christine

Insights to the fundamental processes that occur during the manufacturing of niobium superconducting radio-frequency (SRF) cavities are provided via analyses of density functional theory calculations and Raman, infrared, and nuclear magnetic resonance (NMR) spectra. I show that during electropolishing fluorine is bound and released by the reaction of the acid components in the solution: HF + H2SO4 <-> HFSO3 + H2O. This result implies that new recipes can possibly be developed on the principle of controlled release of fluorine by a chemical reaction. I also show that NMR or Raman spectroscopy can be used to monitor the free fluorine when polishing with the standard electropolishing recipe. Density functional theory was applied to calculate the properties of common processing impurities---hydrogen, oxygen, nitrogen, and carbon---in the niobium. These impurities lower the superconducting transition temperature of niobium, and hydride precipitates are at best weakly superconducting. I modeled several of the niobium hydride phases relevant to SRF cavities, and explain the phase changes in the niobium hydrogen system based on the charge transfer between niobium and hydrogen and the strain field inside of the niobium. I also present evidence for a niobium lattice vacancy serving as a nucleation center for hydride phase formation. In considering the other chemical impurities in niobium, I show that the absorption of oxygen into a niobium lattice vacancy is preferred over the absorption of hydrogen, which indicates that oxygen can block these phase nucleation centers. I also show that dissolved oxygen atoms can trap dissolved hydrogen atoms to prevent niobium hydride phase formation. Nitrogen and carbon were studied in less depth, but behaved similarly to oxygen. Based on these results and a literature survey, I propose a mechanism for the success of the low-temperature anneal applied to niobium SRF cavities. Finally, I present the beginning of a model to describe magnetic impurities in niobium SRF cavities, which can cause a loss of local superconductivity. I calculated magnetic configurations of niobium hydrides and oxides, and show that stoichiometric hydride and oxide structures are nonmagnetic, but defective oxide structures retain local magnetic moments.

Insights to Superconducting Radio-Frequency Cavity Processing from First Principles Calculations and Spectroscopic Techniques

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ford, Denise Christine

Insights to the fundamental processes that occur during the manufacturing of niobium superconducting radio-frequency (SRF) cavities are provided via analyses of density functional theory calculations and Raman, infrared, and nuclear magnetic resonance (NMR) spectra. I show that during electropolishing fluorine is bound and released by the reaction of the acid components in the solution: HF + H 2SO 4 <-> HFSO 3 + H 2O. This result implies that new recipes can possibly be developed on the principle of controlled release of fluorine by a chemical reaction. I also show that NMR or Raman spectroscopy can be used to monitormore » the free fluorine when polishing with the standard electropolishing recipe. Density functional theory was applied to calculate the properties of common processing impurities – hydrogen, oxygen, nitrogen, and carbon – in the niobium. These impurities lower the superconducting transition temperature of niobium, and hydride precipitates are at best weakly superconducting. I modeled several of the niobium hydride phases relevant to SRF cavities, and explain the phase changes in the niobium hydrogen system based on the charge transfer between niobium and hydrogen and the strain field inside of the niobium. I also present evidence for a niobium lattice vacancy serving as a nucleation center for hydride phase formation. In considering the other chemical impurities in niobium, I show that the absorption of oxygen into a niobium lattice vacancy is preferred over the absorption of hydrogen, which indicates that oxygen can block these phase nucleation centers. I also show that dissolved oxygen atoms can trap dissolved hydrogen atoms to prevent niobium hydride phase formation. Nitrogen and carbon were studied in less depth, but behaved similarly to oxygen. Based on these results and a literature survey, I propose a mechanism for the success of the low-temperature anneal applied to niobium SRF cavities. Finally, I present the beginning of a model to describe magnetic impurities in niobium SRF cavities, which can cause a loss of local superconductivity. I calculated magnetic configurations of niobium hydrides and oxides, and show that stoichiometric hydride and oxide structures are nonmagnetic, but defective oxide structures retain local magnetic moments.« less

Role of Hydrogen in Defining the n-Type Character of BiVO 4 Photoanodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cooper, Jason K.; Scott, Soren B.; Ling, Yichuan

The roles of hydrogen impurity and oxygen vacancy defects on defining the conductivity, and hence photoelectrochemical (PEC) performance characteristics, of monoclinic scheelite bismuth vanadate (BiVO 4) are investigated using a combination of experiment and theory. We find that elemental hydrogen is present as an impurity in as-synthesized BiVO 4 and that increasing its concentration by annealing in H 2 at temperatures up to 290°C leads to near-complete elimination of majority carrier transport limitations, a beneficial shift in the photoanodic current onset potential, and improved fill factor. Magnetic resonance measurements reveal that hydrogen can be incorporated in at least two differentmore » chemical environments, which are assigned to interstitial and substitutional sites. Incorporation of hydrogen leads to a shift of the Fermi level toward the conduction band edge, indicating that n-type character is correlated with increased hydrogen content. This finding is in agreement with theory and reveals that hydrogen acts as a donor in BiVO 4. Sub-bandgap photoluminescence is observed from as-synthesized material and is consistent with deep electronic states associated with oxygen vacancies. Hydrogen treatment leads to reduced emission from these states. These findings support the conclusion that hydrogen, rather than oxygen vacancies, is dominant in determining the n-type conductivity of BiVO 4. These findings have important implications for controlling the electronic properties and functional characteristics of this promising photoanode material.« less

Role of Hydrogen in Defining the n-Type Character of BiVO 4 Photoanodes

DOE PAGES

Cooper, Jason K.; Scott, Soren B.; Ling, Yichuan; ...

2016-07-19

The roles of hydrogen impurity and oxygen vacancy defects on defining the conductivity, and hence photoelectrochemical (PEC) performance characteristics, of monoclinic scheelite bismuth vanadate (BiVO 4) are investigated using a combination of experiment and theory. We find that elemental hydrogen is present as an impurity in as-synthesized BiVO 4 and that increasing its concentration by annealing in H 2 at temperatures up to 290°C leads to near-complete elimination of majority carrier transport limitations, a beneficial shift in the photoanodic current onset potential, and improved fill factor. Magnetic resonance measurements reveal that hydrogen can be incorporated in at least two differentmore » chemical environments, which are assigned to interstitial and substitutional sites. Incorporation of hydrogen leads to a shift of the Fermi level toward the conduction band edge, indicating that n-type character is correlated with increased hydrogen content. This finding is in agreement with theory and reveals that hydrogen acts as a donor in BiVO 4. Sub-bandgap photoluminescence is observed from as-synthesized material and is consistent with deep electronic states associated with oxygen vacancies. Hydrogen treatment leads to reduced emission from these states. These findings support the conclusion that hydrogen, rather than oxygen vacancies, is dominant in determining the n-type conductivity of BiVO 4. These findings have important implications for controlling the electronic properties and functional characteristics of this promising photoanode material.« less

NMR studies of spin excitations in superconducting Bi2Sr2CaCu2O8+δ single crystals

NASA Astrophysics Data System (ADS)

Takigawa, M.; Mitzi, D. B.

1994-08-01

The oxygen NMR shift and the Cu nuclear spin-lattice relaxation rate (1/T1) were measured in Bi2.1Sr1.9Ca0.9Cu2.1O8+δ single crystals. While both the shift and 1/(T1T) decrease sharply near Tc, 1/(T1T) becomes nearly constant at low temperatures, indicating a gapless superconducting state with finite density of states at the Fermi level. From the oxygen shift data, the residual spin susceptibility at T=0 is estimated to be 10% of the value at room temperature. Our results are most consistent with a d-wave pairing model with strong (resonant) impurity scattering.

Genotoxicity of 2-bromo-3′-chloropropiophenone

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meng, Fanxue; Yan, Jian; Li, Yan

2013-07-15

Impurities are present in any drug substance or drug product. They can be process-related impurities that are not completely removed during purification or are formed due to the degradation of the drug substance over the product shelf-life. Unlike the drug substance, impurities generally do not have beneficial effects and may present a risk without associated benefit. Therefore, their amount should be minimized. 2-Bromo-3′-chloropropiophenone (BCP) is an impurity of bupropion, a second-generation antidepressant and a smoking cessation aid. The United States Pharmacopeia recommends an acceptable level for BCP that is not more than 0.1% of the bupropion. Because exposure to genotoxicmore » impurities even at low levels is of significant concern, it is important to determine whether or not BCP is genotoxic. Therefore, in this study the Ames test and the in vitro micronucleus assay were conducted to evaluate the genotoxicity of BCP. BCP was mutagenic with S9 metabolic activation, increasing the mutant frequencies in a concentration-dependent manner, up to 22- and 145-fold induction over the controls in Salmonella strains TA100 and TA1535, respectively. BCP was also positive in the in vitro micronucleus assay, resulting in up to 3.3- and 5.1-fold increase of micronucleus frequency for treatments in the absence and presence of S9, respectively; and 9.9- and 7.4-fold increase of aneuploidies without and with S9, respectively. The addition of N-acetyl-L-cysteine, an antioxidant, reduced the genotoxicity of BCP in both assays. Further studies showed that BCP treatment resulted in induction of reactive oxygen species (ROS) in the TK6 cells. The results suggest that BCP is mutagenic, clastogenic, and aneugenic, and that these activities are mediated via generation of reactive metabolites. - Highlights: • 2-Bromo-3′-chloropropiophenone is an impurity of bupropion. • BCP was positive in both the Ames test and the in vitro micronucleus assay. • It induced high frequencies of mutations, micronuclei and hypodiploids. • It induced ROS and addition of NAC blocked the genotoxicity of BCP. • Its genotoxic action is possibly mediated via generation of reactive metabolites.« less

Transport properties of C and O in UN fuels

NASA Astrophysics Data System (ADS)

Schuler, Thomas; Lopes, Denise Adorno; Claisse, Antoine; Olsson, Pär

2017-03-01

Uranium nitride fuel is considered for fast reactors (GEN-IV generation and space reactors) and for light water reactors as a high-density fuel option. Despite this large interest, there is a lack of information about its behavior for in-pile and out-of-pile conditions. From the present literature, it is known that C and O impurities have significant influence on the fuel performance. Here we perform a systematic study of these impurities in the UN matrix using electronic-structure calculations of solute-defect interactions and microscopic jump frequencies. These quantities were calculated in the DFT +U approximation combined with the occupation matrix control scheme, to avoid convergence to metastable states for the 5 f levels. The transport coefficients of the system were evaluated with the self-consistent mean-field theory. It is demonstrated that carbon and oxygen impurities have different diffusion properties in the UN matrix, with O atoms having a higher mobility, and C atoms showing a strong flux coupling anisotropy. The kinetic interplay between solutes and vacancies is expected to be the main cause for surface segregation, as incorporation energies show no strong thermodynamic segregation preference for (001) surfaces compared with the bulk.

A pharmacology guided approach for setting limits on product-related impurities for bispecific antibody manufacturing.

PubMed

Rajan, Sharmila; Sonoda, Junichiro; Tully, Timothy; Williams, Ambrose J; Yang, Feng; Macchi, Frank; Hudson, Terry; Chen, Mark Z; Liu, Shannon; Valle, Nicole; Cowan, Kyra; Gelzleichter, Thomas

2018-04-13

bFKB1 is a humanized bispecific IgG1 antibody, created by conjoining an anti-Fibroblast Growth Factor Receptor 1 (FGFR1) half-antibody to an anti-Klothoβ (KLB) half-antibody, using the knobs-into-holes strategy. bFKB1 acts as a highly selective agonist for the FGFR1/KLB receptor complex and is intended to ameliorate obesity-associated metabolic defects by mimicking the activity of the hormone FGF21. An important aspect of the biologics product manufacturing process is to establish meaningful product specifications regarding the tolerable levels of impurities that copurify with the drug product. The aim of the current study was to determine acceptable levels of product-related impurities for bFKB1. To determine the tolerable levels of these impurities, we dosed obese mice with bFKB1 enriched with various levels of either HMW impurities or anti-FGFR1-related impurities, and measured biomarkers for KLB-independent FGFR1 signaling. Here, we show that product-related impurities of bFKB1, in particular, high molecular weight (HMW) impurities and anti-FGFR1-related impurities, when purposefully enriched, stimulate FGFR1 in a KLB-independent manner. By taking this approach, the tolerable levels of product-related impurities were successfully determined. Our study demonstrates a general pharmacology-guided approach to setting a product specification for a bispecific antibody whose homomultimer-related impurities could lead to undesired biological effects. Copyright © 2018. Published by Elsevier Inc.

Reducing treatment of coppersmelting slag: Thermodynamic analysis of impurities behavior

NASA Astrophysics Data System (ADS)

Komkov, Alexey; Kamkin, Rostislav

2011-01-01

A thermodynamic mathematical model, describing behavior of Pb, Zn, and As during reducing slag cleaning in the Vanyukov furnace has been developed. Using a developed model, the influence of different factors, such as temperature, oxygen partial pressure, the ratio of the formed phases on the behavior of impurities, was analyzed. It was found that arsenic can significantly move to the bottom phase, and zinc can be significantly vaporized under conditions in the Vanyukov furnace.

Oxygen Impurities Link Bistability and Magnetoresistance in Organic Spin Valves.

PubMed

Bergenti, Ilaria; Borgatti, Francesco; Calbucci, Marco; Riminucci, Alberto; Cecchini, Raimondo; Graziosi, Patrizio; MacLaren, Donald A; Giglia, Angelo; Rueff, Jean Pascal; Céolin, Denis; Pasquali, Luca; Dediu, Valentin

2018-03-07

Vertical crossbar devices based on manganite and cobalt injecting electrodes and a metal-quinoline molecular transport layer are known to manifest both magnetoresistance (MR) and electrical bistability. The two effects are strongly interwoven, inspiring new device applications such as electrical control of the MR and magnetic modulation of bistability. To explain the device functionality, we identify the mechanism responsible for electrical switching by associating the electrical conductivity and the impedance behavior with the chemical states of buried layers obtained by in operando photoelectron spectroscopy. These measurements revealed that a significant fraction of oxygen ions migrate under voltage application, resulting in a modification of the electronic properties of the organic material and of the oxidation state of the interfacial layer with the ferromagnetic contacts. Variable oxygen doping of the organic molecules represents the key element for correlating bistability and MR, and our measurements provide the first experimental evidence in favor of the impurity-driven model describing the spin transport in organic semiconductors in similar devices.

Growth condition dependence of unintentional oxygen incorporation in epitaxial GaN

PubMed Central

Schubert, Felix; Wirth, Steffen; Zimmermann, Friederike; Heitmann, Johannes; Mikolajick, Thomas; Schmult, Stefan

2016-01-01

Abstract Growth conditions have a tremendous impact on the unintentional background impurity concentration in gallium nitride (GaN) synthesized by molecular beam epitaxy and its resulting chemical and physical properties. In particular for oxygen identified as the dominant background impurity we demonstrate that under optimized growth stoichiometry the growth temperature is the key parameter to control its incorporation and that an increase by 55 °C leads to an oxygen reduction by one order of magnitude. Quantitatively this reduction and the resulting optical and electrical properties are analyzed by secondary ion mass spectroscopy, photoluminescence, capacitance versus voltage measurements, low temperature magneto-transport and parasitic current paths in lateral transistor test structures based on two-dimensional electron gases. At a growth temperature of 665 °C the residual charge carrier concentration is decreased to below 1015 cm−3, resulting in insulating behavior and thus making the material suitable for beyond state-of-the-art device applications. PMID:27877874

Method for treating rare earth-transition metal scrap

DOEpatents

Schmidt, Frederick A.; Peterson, David T.; Wheelock, John T.; Jones, Lawrence L.

1992-12-29

Rare earth-transition metal (e.g., iron) scrap (e.g., Nd-Fe-B scrap) is flux (slag) remelted to reduce tramp non-metallic impurities, such as oxygen and nitrogen, and metallic impurities, such as Li, Na, Al, etc., picked up by the scrap from previous fabrication operations. The tramp impurities are reduced to concentrations acceptable for reuse of the treated alloy in the manufacture of end-use articles, such as permanent magnets. The scrap is electroslag or inductoslag melted using a prefused, rare earth fluoride-bearing flux of CaF.sub.2, CaCl.sub.2 or mixtures thereof or the slag resulting from practice of the thermite reduction process to make a rare earth-iron alloy.

Method for treating rare earth-transition metal scrap

DOEpatents

Schmidt, F.A.; Peterson, D.T.; Wheelock, J.T.; Jones, L.L.

1992-12-29

Rare earth-transition metal (e.g., iron) scrap (e.g., Nd-Fe-B scrap) is flux (slag) remelted to reduce tramp non-metallic impurities, such as oxygen and nitrogen, and metallic impurities, such as Li, Na, Al, etc., picked up by the scrap from previous fabrication operations. The tramp impurities are reduced to concentrations acceptable for reuse of the treated alloy in the manufacture of end-use articles, such as permanent magnets. The scrap is electroslag or inductoslag melted using a rare earth fluoride-bearing flux of CaF[sub 2], CaCl[sub 2] or mixtures thereof or the slag resulting from practice of the thermite reduction process to make a rare earth-iron alloy. 3 figs.

Impurities block the alpha to omega martensitic transformation in titanium.

PubMed

Hennig, Richard G; Trinkle, Dallas R; Bouchet, Johann; Srinivasan, Srivilliputhur G; Albers, Robert C; Wilkins, John W

2005-02-01

Impurities control phase stability and phase transformations in natural and man-made materials, from shape-memory alloys to steel to planetary cores. Experiments and empirical databases are still central to tuning the impurity effects. What is missing is a broad theoretical underpinning. Consider, for example, the titanium martensitic transformations: diffusionless structural transformations proceeding near the speed of sound. Pure titanium transforms from ductile alpha to brittle omega at 9 GPa, creating serious technological problems for beta-stabilized titanium alloys. Impurities in the titanium alloys A-70 and Ti-6Al-4V (wt%) suppress the transformation up to at least 35 GPa, increasing their technological utility as lightweight materials in aerospace applications. These and other empirical discoveries in technological materials call for broad theoretical understanding. Impurities pose two theoretical challenges: the effect on the relative phase stability, and the energy barrier of the transformation. Ab initio methods calculate both changes due to impurities. We show that interstitial oxygen, nitrogen and carbon retard the transformation whereas substitutional aluminium and vanadium influence the transformation by changing the d-electron concentration. The resulting microscopic picture explains the suppression of the transformation in commercial A-70 and Ti-6Al-4V alloys. In general, the effect of impurities on relative energies and energy barriers is central to understanding structural phase transformations.

Impact of hydrogen and oxygen defects on the lattice parameter of chemical vapor deposited zinc sulfide

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCloy, John S.; Wolf, Walter; Wimmer, Erich

2013-01-09

The lattice parameter of cubic chemical vapor deposited (CVD) ZnS with measured oxygen concentrations < 0.6 at.% and hydrogen impurities of < 0.015 at.% have been measured and found to vary between -0.10% and +0.09% relative to the reference lattice parameter (5.4093 Å) of oxygen-free cubic ZnS as reported in the literature. Defects other than substitutional O must be invoked to explain these observed volume changes. The structure and thermodynamic stability of a wide range of native and impurity induced defects in ZnS have been determined by Ab initio calculations. Lattice contraction is caused by S-vacancies, substitutional O on Smore » sites, Zn vacancies, H in S vacancies, peroxy defects, and dissociated water in S-vacancies. The lattice is expanded by interstitial H, H in Zn vacancies, dihydroxy defects, interstitial oxygen, Zn and [ZnHn] complexes (n=1,…,4), interstitial Zn, and S2 dumbbells. Oxygen, though present, likely forms substitutional defects for sulfur resulting in lattice contraction rather than as interstitial oxygen resulting in lattice expansion. It is concluded based on measurement and calculations that excess zinc atoms either at anti-sites (i.e. Zn atoms on S-sites) or possibly as interstitial Zn are responsible for the relative increase of the lattice parameter of commercially produced CVD ZnS.« less

Power balance and characterization of impurities in the Maryland Spheromak

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cote, Claude

1993-01-01

The Maryland Spheromak is a medium size magnetically confined plasma of toroidal shape. Low T e and higher n e than expected contribute to produce a radiation dominated short-lived spheromak configuration. A pyroelectric radiation detector and a VUV spectrometer have been used for space and time-resolved measurements of radiated power and impurity line emission. Results from the bolometry and VUV spectroscopy diagnostics have been combined to give the absolute concentrations of the major impurity species together with the electron temperature. The large amount of oxygen and nitrogen ions in the plasma very early in the discharge is seen to bemore » directly responsible for the abnormally high electron density. The dominant power loss mechanisms are found to be radiation (from impurity line emission) and electron convection to the end walls during the formation phase of the spheromak configuration, and radiation only during the decay phase.« less

The origin of the residual conductivity of GaN films on ferroelectric materials

NASA Astrophysics Data System (ADS)

Lee, Kyoung-Keun; Cai, Zhuhua; Ziemer, Katherine; Doolittle, William Alan

2009-08-01

In this paper, the origin of the conductivity of GaN films grown on ferroelectric materials was investigated using XPS, AES, and XRD analysis tools. Depth profiles confirmed the existence of impurities in the GaN film originating from the substrates. Bonding energy analysis from XPS and AES verified that oxygen impurities from the substrates were the dominant origin of the conductivity of the GaN film. Furthermore, Ga-rich GaN films have a greater chance of enhancing diffusion of lithium oxide from the substrates, resulting in more substrate phase separation and a wider inter-mixed region confirmed by XRD. Therefore, the direct GaN film growth on ferroelectric materials causes impurity diffusion from the substrates, resulting in highly conductive GaN films. Future work needs to develop non-conductive buffer layers for impurity suppression in order to obtain highly resistive GaN films.

Ab-initio study of C and O impurities in uranium nitride

NASA Astrophysics Data System (ADS)

Lopes, Denise Adorno; Claisse, Antoine; Olsson, Pär

2016-09-01

Uranium nitride (UN) has been considered a potential fuel for Generation IV (GEN-IV) nuclear reactors as well as a possible new fuel for Light Water Reactors (LWR), which would permit an extension of the fuel residence time in the reactor. Carbon and oxygen impurities play a key role in the UN microstructure, influencing important parameters such as creep, swelling, gas release under irradiation, compatibility with structural steel and coolants, and thermal stability. In this work, a systematic study of the electronic structure of UN containing C and O impurities using first-principles calculations by the Density Functional Theory (DFT) method is presented. In order to describe accurately the localized U 5f electrons, the DFT + U formalism was adopted. Moreover, to avoid convergence toward metastable states, the Occupation Matrix Control (OMC) methodology was applied. The incorporation of C and O in the N-vacancy is found to be energetically favorable. In addition, only for O, the incorporation in the interstitial position is energetically possible, showing some degree of solubility for this element in this site. The binding energies show that the pairs (Csbnd Nvac) and (Osbnd Nvac) interact much further than the other defects, which indicate the possible occurrence of vacancy drag phenomena and clustering of these impurities in grain boundaries, dislocations and free surfaces. The migration energy of an impurity by single N-vacancy show that C and O employ different paths during diffusion. Oxygen migration requires significantly lower energy than carbon. This fact is due to flexibility in the Usbnd O chemical bonds, which bend during the diffusion forming a pseudo UO2 coordination. On the other hand, C and N have a directional and inflexible chemical bond with uranium; always requiring the octahedral coordination. These findings provide detailed insight into how these impurities behave in the UN matrix, and can be of great interest for assisting the development of this new nuclear fuel for next-generation reactors.

An experimental study on the cavitation of water with dissolved gases

NASA Astrophysics Data System (ADS)

Li, Buxuan; Gu, Youwei; Chen, Min

2017-12-01

Cavitation inception is generally determined by the tensile strengths of liquids. Investigations on the tensile strength of water, which is essential in many fields, will help understand the promotion/prevention of cavitation and related applications in water. Previous experimental studies, however, vary in their conclusions about the value of tensile strength of water; the difference is commonly attributed to the existence of impurities in water. Dissolved gases, especially oxygen and nitrogen from the air, are one of the most common kinds of impurities in water. The influence of these gases on the tensile strength of water is still unclear. This study investigated the effects of dissolved gases on water cavitation through experiments. Cavitation in water is generated by acoustic method. Water samples are prepared with dissolved oxygen and nitrogen in different gas concentrations. Results show that under the same temperature, the tensile strength of water with dissolved oxygen or nitrogen decreases with increased gas concentration compared with that of ultrapure water. Under the same gas concentration and temperature, water with dissolved oxygen shows a lower tensile strength than that with dissolved nitrogen. Possible reasons of these results are also discussed.

Reaction kinetics of a kHz-driven atmospheric pressure plasma with humid air impurities

NASA Astrophysics Data System (ADS)

Murakami, T.; Algwari, Q. Th.; Niemi, K.; Gans, T.; O'Connell, D.; Graham, W. G.

2013-09-01

Atmospheric-pressure plasma jets (APPJs) have been gaining attention because of their great potential in bio-plasma applications. It is important to know the complex chemical kinetics of the reactive multi-species plasma. This is a study starting to address this by using a 0D time-dependent global simulation (comprising 1050 elementary reactions among 59 specie) of kHz-driven (20 kHz) APPJ with a helium-based oxygen-mixture (0.5%) with ambient humid air impurity. The present model is initiated from time dependent measurements and estimates of the basic plasma properties. The dominant neutral reactive species are reactive oxygen species and atomic hydrogen. The positive and negative oxygen ions and electrons are the most pronounced charged species. While most of the neutral reactive species are only weakly modulated at the driving frequency, the atomic oxygen metastables and atomic nitrogen metastables are strongly modulated. So are also the electrons and most of the positive and negative ions, but some are not, as will be discussed. This work was supported by KAKENHI (MEXT 24110704) and (JSPS 24561054),and UK EPSRC through a Career Acceleration Fellowship (EP/H003797/1) and Science and Innovation Award (EP/D06337X/1).

Sub-ppb Oxygen Contaminant Detection in Semi-Conductor Processing

NASA Technical Reports Server (NTRS)

Man, K. F.

1995-01-01

Gaseous contaminants such as oxygen, water vapor, nitrogen and hydrocarbons are often present in the processing environment in semiconductor device fabrication and in containerless materials processing. The contaminants arise as a result of outgassing from hot surfaces or they may be part of the impurities in commercial ultra-high purity gases. Among these gaseous contaminants, oxygen is the most reactive and, therefore, has the most adverse effects on the end product. There has been an intense effort at the Jet Propulsion Laboratory to develop different types of oxygen sorbents to reduce oxygen concentration in a microgravity processing environment to sub-ppb (parts-per-billion) levels. Higher concentrations can lead to rapid surface oxide formation, hence reducing the quality of semiconductor devices. If the concentration of oxygen in a processing chamber at 1000oC is in the ppb level, it will only take approximately 10 seconds for an oxide layer to form on the surface of a sample. The interaction of oxygen with the water surface can lead to the formation of localized defects in semi-conductor devices, hence decreasing the manufacturing yield. For example, efficient production of 64 Mb RAM chips requires contaminations below ppb levels. This paper describes a technique for measuring trace quantities of oxygen contaminants by recording the monoatomic negative ions, O-, using mass spectrometry. The O- formation from the e--O2 interaction utilizes the electron dissociative attachment method that is greatly enhanced at the resonant energy (6.8 eV). The device combines a small gridded electron ionizer with a compact mass spectrometer. The concentrations of oxygen have been measured using the method of standard additions by diluting O2 in N2. The lowest detection limit obtained was 1.2 kHz (O- count rate) at a concentration of 10-10, corresponding to 0.1 ppb.

Effect of impurities and processing on silicon solar cells. Volume 1: Characterization methods for impurities in silicon and impurity effects data base

NASA Technical Reports Server (NTRS)

Hopkins, R. H.; Davis, J. R.; Rohatgi, A.; Campbell, R. B.; Blais, P. D.; Rai-Choudhury, P.; Stapleton, R. E.; Mollenkopf, H. C.; Mccormick, J. R.

1980-01-01

Two major topics are treated: methods to measure and evaluate impurity effects in silicon and comprehensive tabulations of data derived during the study. Discussions of deep level spectroscopy, detailed dark I-V measurements, recombination lifetime determination, scanned laser photo-response, conventional solar cell I-V techniques, and descriptions of silicon chemical analysis are presented and discussed. The tabulated data include lists of impurity segregation coefficients, ingot impurity analyses and estimated concentrations, typical deep level impurity spectra, photoconductive and open circuit decay lifetimes for individual metal-doped ingots, and a complete tabulation of the cell I-V characteristics of nearly 200 ingots.

Neutron radiation characteristics of plutonium dioxide fuel

NASA Technical Reports Server (NTRS)

Taherzadeh, M.

1972-01-01

The major sources of neutrons from plutonium dioxide nuclear fuel are considered in detail. These sources include spontaneous fission of several of the Pu isotopes, (alpha, n) reactions with low Z impurities in the fuel, and (alpha, n) reactions with O-18. For spontaneous fission neutrons a value of (1.95 + or - 0.07) X 1,000 n/s/g PuO2 is obtained. The neutron yield from (alpha, n) reactions with oxygen is calculated by integrating the reaction rate equation over all alpha-particle energies and all center-of-mass angles. The results indicate a neutron emission rate of (1.14 + or - 0.26) X 10,000 n/s/g PuO2. The neutron yield from (alpha, n) reactions with low Z impurities in the fuel is presented in tabular form for one part part per million of each impurity. The total neutron yield due to the combined effects of all the impurities depends upon the fractional weight concentration of each impurity. The total neutron flux emitted from a particular fuel geometry is estimated by adding the neutron yield due to the induced fission to the other neutron sources.

Preliminary Modelling of the Effect of Impurity in CO2 Streams on the Storage Capacity and the Plume Migration in Pohang Basin, Korea

NASA Astrophysics Data System (ADS)

Park, Yongchan; Choi, Byoungyoung; Shinn, Youngjae

2015-04-01

Captured CO2 streams contain various levels of impurities which vary depending on the combustion technology and CO2 sources such as a power plant and iron and steel production processes. Common impurities or contaminants are non-condensable gases like nitrogen, oxygen and hydrogen, and are also air pollutants like sulphur and nitrogen oxides. Specifically for geological storage, the non-condensable gases in CO2 streams are not favourable because they can decrease density of the injected CO2 stream and can affect buoyancy of the plume. However, separation of these impurities to obtain the CO2 purity higher than 99% would greatly increase the cost of capture. In 2010, the Korean Government announced a national framework to develop CCS, with the aim of developing two large scale integrated CCS projects by 2020. In order to achieve this goal, a small scale injection project into Pohang basin near shoreline has begun which is seeking the connection with a capture project, especially at a steel company. Any onshore sites that are suitable for the geological storage are not identified by this time so we turned to the shallow offshore Pohang basin where is close to a large-scale CO2 source. Currently, detailed site surveys are being undertaken and the collected data were used to establish a geological model of the basin. In this study, we performed preliminary modelling study on the effect of impurities on the geological storage using the geological model. Using a potential compositions of impurities in CO2 streams from the steel company, we firstly calculated density and viscosity of CO2 streams as a function of various pressure and temperature conditions with CMG-WINPROP and then investigated the effect of the non-condensable gases on storage capacity, injectivity and plume migrations with CMG-GEM. Further simulations to evaluate the areal and vertical sweep efficiencies by impurities were perform in a 2D vertical cross section as well as in a 3D simulation grid. Also, pressure increases caused by the impurities and the partitioning between CO2 and other non-condensable gases were explored. In addition, the possibility of using these contaminants as a tracer were examined.

Above room temperature ferromagnetism in Si:Mn and TiO(2-delta)Co.

PubMed

Granovsky, A; Orlov, A; Perov, N; Gan'shina, E; Semisalova, A; Balagurov, L; Kulemanov, I; Sapelkin, A; Rogalev, A; Smekhova, A

2012-09-01

We present recent experimental results on the structural, electrical, magnetic, and magneto-optical properties of Mn-implanted Si and Co-doped TiO(2-delta) magnetic oxides. Si wafers, both n- and p-type, with high and low resistivity, were used as the starting materials for implantation with Mn ions at the fluencies up to 5 x 10(16) cm(-2). The saturation magnetization was found to show the lack of any regular dependence on the Si conductivity type, type of impurity and the short post-implantation annealing. According to XMCD Mn impurity in Si does not bear any appreciable magnetic moment at room temperature. The obtained results indicate that above room temperature ferromagnetism in Mn-implanted Si originates not from Mn impurity but rather from structural defects in Si. The TiO(2-delta):Co thin films were deposited on LaAlO3 (001) substrates by magnetron sputtering in the argon-oxygen atmosphere at oxygen partial pressure of 2 x 10(-6)-2 x 10(-4) Torr. The obtained transverse Kerr effect spectra at the visible and XMCD spectra indicate on intrinsic room temperature ferromagnetism in TiO(2-delta):Co thin films at low (< 1%) volume fraction of Co.

High power RF window deposition apparatus, method, and device

DOEpatents

Ives, Lawrence R.; Lucovsky, Gerald; Zeller, Daniel

2017-07-04

A process for forming a coating for an RF window which has improved secondary electron emission and reduced multipactor for high power RF waveguides is formed from a substrate with low loss tangent and desirable mechanical characteristics. The substrate has an RPAO deposition layer applied which oxygenates the surface of the substrate to remove carbon impurities, thereafter has an RPAN deposition layer applied to nitrogen activate the surface of the substrate, after which a TiN deposition layer is applied using Titanium tert-butoxide. The TiN deposition layer is capped with a final RPAN deposition layer of nitridation to reduce the bound oxygen in the TiN deposition layer. The resulting RF window has greatly improved titanium layer adhesion, reduced multipactor, and is able to withstand greater RF power levels than provided by the prior art.

Process for purifying lignocellulosic feedstocks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gray, Matthew; Matthes, Megan; Nelson, Thomas

The present invention includes methods for removing mineral acids, mineral salts and contaminants, such as metal impurities, ash, terpenoids, stilbenes, flavonoids, proteins, and other inorganic products, from a lignocellulosic feedstock stream containing organic acids, carbohydrates, starches, polysaccharides, disaccharides, monosaccharides, sugars, sugar alcohols, phenols, cresols, and other oxygenated hydrocarbons, in a manner that maintains a portion of the organic acids and other oxygenated hydrocarbons in the product stream.

Compatibility tests of materials for a lithium-cooled space power reactor concept

NASA Technical Reports Server (NTRS)

Sinclair, J. H.

1973-01-01

Materials for a lithium-cooled space power reactor concept must be chemically compatible for up to 50,000 hr at high temperature. Capsule tests at 1040 C (1900 F) were made of material combinations of prime interest: T-111 in direct contact with uranium mononitride (UN), Un in vacuum separated from T-111 by tungsten wire, UN with various oxygen impurity levels enclosed in tungsten wire lithium-filled T-111 capsules, and TZM and lithium together in T-111 capsules. All combinations were compatible for over 2800 hr except for T-111 in direct contact with UN.

Experimental and Computational Evidence of Highly Active Fe Impurity Sites on the Surface of Oxidized Au for the Electrocatalytic Oxidation of Water in Basic Media

DOE PAGES

Klaus, Shannon; Trotochaud, Lena; Cheng, Mu-Jeng; ...

2015-10-22

Addition of Fe to Ni- and Co-based (oxy)hydroxides has been shown to enhance the activity of these materials for electrochemical oxygen evolution. Here we show that Fe cations bound to the surface of oxidized Au exhibit enhanced oxygen evolution reaction (OER) activity. We find that the OER activity increases with increasing surface concentration of Fe. Density functional theory analysis of the OER energetics reveals that oxygen evolution over Fe cations bound to a hydroxyl-terminated oxidized Au (Fe-Au 2O 3) occurs at an overpotential ~0.3V lower than over hydroxylated Au 2O 3 (0.82V). This finding agrees well with experimental observations andmore » is a consequence of the more optimal binding energetics of OER reaction intermediates at Fe cations bound to the surface of Au 2O 3. These findings suggest that the enhanced OER activity reported recently upon low-potential cycling of Au may be due to surface Fe impurities rather than to "superactive" Au(III) surfaquo species.« less

Method for the recovery of silver from silver zeolite

DOEpatents

Reimann, G.A.

1985-03-05

High purity silver is recovered from silver exchanged zeolite used to capture radioactive iodine from nuclear reactor and nuclear fuel reprocessing environments. The silver exchanged zeolite is heated with slag formers to melt and fluidize the zeolite and release the silver, the radioactivity removing with the slag. The silver containing metallic impurities is remelted and treated with oxygen and a flux to remove the metal impurities. About 98% of the silver in the silver exchanged zeolite having a purity of 99% or better is recoverable by the method.

Method for the recovery of silver from silver zeolite

DOEpatents

Reimann, George A.

1986-01-01

High purity silver is recovered from silver exchanged zeolite used to capture radioactive iodine from nuclear reactor and nuclear fuel reprocessing environments. The silver exchanged zeolite is heated with slag formers to melt and fluidize the zeolite and release the silver, the radioactivity removing with the slag. The silver containing metallic impurities is remelted and treated with oxygen and a flux to remove the metal impurities. About 98% of the silver in the silver exchanged zeolite having a purity of 99% or better is recoverable by the method.

Ground-state splitting of ultrashallow thermal donors with negative central-cell corrections in silicon

NASA Astrophysics Data System (ADS)

Hara, Akito; Awano, Teruyoshi

2017-06-01

Ultrashallow thermal donors (USTDs), which consist of light element impurities such as carbon, hydrogen, and oxygen, have been found in Czochralski silicon (CZ Si) crystals. To the best of our knowledge, these are the shallowest hydrogen-like donors with negative central-cell corrections in Si. We observed the ground-state splitting of USTDs by far-infrared optical absorption at different temperatures. The upper ground-state levels are approximately 4 meV higher than the ground-state levels. This energy level splitting is also consistent with that obtained by thermal excitation from the ground state to the upper ground state. This is direct evidence that the wave function of the USTD ground state is made up of a linear combination of conduction band minimums.

Impurities in silicon solar cells

NASA Technical Reports Server (NTRS)

Hopkins, R. H.

1985-01-01

Metallic impurities, both singly and in combinations, affect the performance of silicon solar cells. Czochralski silicon web crystals were grown with controlled additions of secondary impurities. The primary electrical dopants were boron and phosphorus. The silicon test ingots were grown under controlled and carefully monitored conditions from high-purity charge and dopant material to minimize unintentional contamination. Following growth, each crystal was characterized by chemical, microstructural, electrical, and solar cell tests to provide a detailed and internally consistent description of the relationships between silicon impurity concentration and solar cell performance. Deep-level spectroscopy measurements were used to measure impurity concentrations at levels below the detectability of other techniques and to study thermally-induced changes in impurity activity. For the majority of contaminants, impurity-induced performance loss is due to a reduction of the base diffusion length. From these observations, a semi-empirical model which predicts cell performance as a function of metal impurity concentration was formulated. The model was then used successfully to predict the behavior of solar cells bearing as many as 11 different impurities.

Behaviour of implanted arsenic during rapid thermal annealing of Ti on Si

NASA Astrophysics Data System (ADS)

Ponpon, J. P.; Saulnier, A.; Stuck, R.

1987-11-01

The reaction during rapid thermal annealing of the Ti-Si couple with arsenic implanted either into titanium or into silicon has been investigated from the point of view of suicide formation kinetics and impurity redistribution. In contrast with similar experiments on other refractory metals, tungsten for example, the reaction is not blocked by the presence of arsenic but a temperature and dose dependent impurity effect leading to a lowering of the growth rate of the disilicide phase is observed. This has been attributed to arsenic segregation in the grain boundaries of the growing suicide which reduces the transport of silicon via easy diffusion paths towards the unreacted metal or a metal rich suicide phase. Arsenic, when present in the metal, has been found to produce the same effects as oxygen at the early beginning of the annealing. However, after the reaction has started the respective behaviour and influence of arsenic and oxygen become completely different.

Theoretical Study of Radiation from a Broad Range of Impurity Ions for Magnetic Fusion Diagnostics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Safronova, Alla

Spectroscopy of radiation emitted by impurities plays an important role in the study of magnetically confined fusion plasmas. The measurements of these impurities are crucial for the control of the general machine conditions, for the monitoring of the impurity levels, and for the detection of various possible fault conditions. Low-Z impurities, typically present in concentrations of 1%, are lithium, beryllium, boron, carbon, and oxygen. Some of the common medium-Z impurities are metals such as iron, nickel, and copper, and high-Z impurities, such as tungsten, are present in smaller concentrations of 0.1% or less. Despite the relatively small concentration numbers, themore » aforementioned impurities might make a substantial contribution to radiated power, and also influence both plasma conditions and instruments. A detailed theoretical study of line radiation from impurities that covers a very broad spectral range from less than 1 Å to more than 1000 Å has been accomplished and the results were applied to the LLNL Electron Beam Ion Trap (EBIT) and the Sustained Spheromak Physics Experiment (SSPX) and to the National Spherical Torus Experiment (NSTX) at Princeton. Though low- and medium-Z impurities were also studied, the main emphasis was made on the comprehensive theoretical study of radiation from tungsten using different state-of-the-art atomic structure codes such as Relativistic Many-Body Perturbation Theory (RMBPT). The important component of this research was a comparison of the results from the RMBPT code with other codes such as the Multiconfigurational Hartree–Fock developed by Cowan (COWAN code) and the Multiconfiguration Relativistic Hebrew University Lawrence Atomic Code (HULLAC code), and estimation of accuracy of calculations. We also have studied dielectronic recombination, an important recombination process for fusion plasma, for variety of highly and low charged tungsten ions using COWAN and HULLAC codes. Accurate DR rate coefficients are needed for describing the ionization balance of plasmas, which in turn determines the lines contributing to the spectral emission and the radiative power loss. In particular, we have calculated relativistic atomic data and corresponding dielectronic satellite spectra of highly ionized W ions, such as, for example, Li-like W (with the shortest wavelength of x-ray radiation of about 0.2 Å) that might exist in ITER core plasmas at very high temperatures of 30-40 keV. In addition, we have completed relativistic calculations of low ionized W ions from Lu-like (W3+) to Er-like (W6+) and for Sm-like(W12+) and Pm-like (W13+) that cover a spectral range from few hundred to thousand Å and are more relevant to the edge plasma diagnostics in tokamak.« less

Culture of impure human islet fractions in the presence of alpha-1 antitrypsin prevents insulin cleavage and improves islet recovery.

PubMed

Loganathan, G; Dawra, R K; Pugazhenthi, S; Wiseman, A C; Sanders, M A; Saluja, A K; Sutherland, D E R; Hering, B J; Balamurugan, A N

2010-01-01

Exocrine tissue is commonly cotransplanted with islets in autografting and allotransplantation of impure preparations. Proteases and insulin are released by acinar cells and islets, respectively, during pretransplantation culture and also systemically after transplantation. We hypothesized that released proteases could cleave insulin molecules and that addition of alpha-1 antitrypsin (A1AT) to impure islet cultures would block this cleavage, improving islet recovery and function. Trypsin, chymotrypsin, and elastase (TCE) activity and insulin levels were measured in culture supernates of pure (n = 5) and impure (n = 5) islet fractions, which were isolated from deceased donors. Sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) was used to detect insulin after incubation with proteases. We assessed the effects of A1AT supplementation (0.5 mg/mL; n = 4] on TCE activity, insulin levels, culture recovery, and islet quality. The ultrastructure of islets exposed to TCE versus control medium was examined using electron microscopy (EM). Protease (TCE) activity in culture supernatants was indirectly proportional to the percentage purity of islets: pure, impure, or highly impure. Increasingly lower levels of insulin were detected in culture supernatants when higher protease activity levels were present. Insulin levels measured from supernatants of impure and highly impure islet preparations were 61 +/- 23.7% and 34 +/- 33% of that in pure preparations, respectively. Incubation with commercially available proteases (TCE) or exocrine acinar cell supernatant cleaved insulin molecules as assessed using SDS-PAGE. Addition of A1AT to impure islet preparations reduced protease activity and restored normal insulin levels as detected using enzyme-linked immunosorbent assay (ELISA) and SDS-PAGE of culture supernates. A1AT improved insulin levels to 98% +/- 1.3% in impure and 78% +/- 34.2% in highly impure fractions compared with pure islet fractions. A1AT supplementation improved postculture recovery of islets in impure preparations compared with nontreated controls (72% +/- 9% vs 47% +/- 15%). Islet viability as measured using membrane integrity assays was similar in both the control (98% +/- 2%) and the A1AT-treated groups (99% +/- 1%). EM results revealed a reduction or absence of secretory granules after exposure to proteases (TCE). Culture of impure human islet fractions in the presence of A1AT prevented insulin cleavage and improved islet recovery. A1AT supplementation of islet culture media, therefore, may increase the proportion of human islet products that meet release criteria for transplantation. Copyright 2010 Elsevier Inc. All rights reserved.

Apparatus and method for the preparation of dioxygen difluoride

DOEpatents

Beattie, W.H.

1985-01-30

Dioxygen difluoride, O/sub 2/F/sub 2/, is prepared in high yield by microwave discharge of a flowing gas mixture of F/sub 2/ with or without a carrier gas such as argon or helium with the subsequent reaction of the discharge products with molecular gaseous oxygen downstream from and outside of the region of discharge. The O/sub 2/F/sub 2/ product is collected by cryogenic trapping, and is free of oxygen difluoride impurity and ozone since the oxygen molecules are not dissociated before they react with the microwave discharge products.

Wall Conditioning Characterization in NSTX-U

NASA Astrophysics Data System (ADS)

Caron, D.; Soukhanovskii, V.; Scotti, F.; Weller, M.

2016-10-01

Impurities in tokamak plasmas can lead to disruptive instabilities due to radiative energy loss which impede access to high-confinements mode. One source of impurities in NSTX-U are water molecules trapped in graphite plasma facing components (PFCs), which make up the walls and divertors. Hydrogen and oxygen impurities are released into the plasma due to plasma surface interactions. Extreme ultraviolet (EUV) and visible spectrometers are used in conjunction with a residual gas analyzer (RGA) to characterize the source and amount of released impurities. A high resolution visible spectrometer measured H/D Balmer- α intensity ratio on the inner wall, the upper and lower divertors, and provided a hydrogen time history for shot-to-shot trends. The RGA provided partial pressure trends of masses 2 (H2) , 16 (O2) , and 18 (H2O). Trends of O VIII and C VI spectral line intensities from the core plasma were obtained from the EUV spectrometer. The trends are correlated with wall conditioning, namely helium glow discharge cleaning and boronization. Using these trends, impurity content monitoring and recommendations for wall conditioning can be implemented. Work supported by DOE under Contracts DE-AC52-07NA27344 and DE-AC02-09CH11466.

The impact of hydrogen and oxidizing impurities in chemical vapor deposition of graphene on copper

NASA Astrophysics Data System (ADS)

Choubak, Saman

Graphene, the single-atom layer of carbon, has attracted scientists and technologists due to its outstanding physical and opto/electronic properties. The use of graphene in practical applications requires a reliable and cost-effective method to produce large area graphene films with low defects and controlled thicknesses. Direct growth of graphene using chemical vapor deposition (CVD) on copper, in which carbonaceous gaseous species react with the metal substrate in the presence of hydrogen at high temperatures (850-1100° C), led to high coverage of high quality graphene, opening up a promising future for methods of this type and a large step towards commercial realization of graphene products. The present thesis deals with the synthesis of graphene via low pressure CVD (LP-CVD) on copper catalyst using methane as the carbon precursor. The focus is mainly on the determination of the role of hydrogen and oxidizing impurities during graphene formation with an ultimate purpose: to elucidate a viable and reproducible method for the production of high quality graphene films compatible with industrial manufacturing processes. The role of molecular hydrogen in graphene CVD is explored in the first part of the thesis. Few studies claimed that molecular hydrogen etches graphene films on copper by conducting annealing experiments. On the other hand, we speculated that this graphene etching reaction is due to the presence of trace amount of oxygen in the furnace atmosphere. Thus, we took another approach and designed systematic annealing experiments to investigate the role of hydrogen in the etching reaction of graphene on copper foils. No evidence of graphene etching on copper was observed when purified ultra high purity (UHP) hydrogen was used at 825 °C and 500 mTorr. Nevertheless, graphene films exposed to the unpurified UHP hydrogen were etched due to the presence of oxidizing impurities. Our results show that hydrogen is not responsible for graphene etching reaction and oxygen impurities are the main cause of this etching reaction. We have also determined that graphene etching reaction is catalyzed by the copper surface. Next, we systematically investigated the role that hydrogen plays during the growth and coolingdown stage of LP-CVD of graphene on copper. We show that a flow of CH4/H2 is necessary during cooling for preventing graphene etching likely by the means of a competitive action with carbon growth. After graphene formation, the film can be preserved from detrimental effect of oxygen in the absence of methane by its exposure to purified ultra high purity (UHP) hydrogen flow during cooling. In conditions where the level of oxidizing impurities is low, we have obtained continuous and uniform graphene films using solely purified methane (O2<1ppbV) serving a double role as a copper oxide reducer and carbon supply for the growth in the absence of hydrogen gas. This result shows that the presence of hydrogen is not necessary for graphene growth in a controlled atmosphere. Differences in graphene film morphology in purified conditions, where the level of oxidizing impurities is low (O2<1ppb) compare to standard conditions (O2<1ppm), have also been observed. A larger bilayer and multilayer coverage was noticed when only purified methane was used. These bi- and multi-layer graphene islands appeared to be twisted with respect to the first graphene layer. These overall results suggest a different graphene growth behavior in purified and controlled conditions. Having investigated and understood the role of hydrogen and oxidizing impurities in LP-CVD of graphene on copper, we show a rapid and efficient growth of continuous monolayer graphene on copper within 1 min. This was achieved by minimizing the presence of oxidizing impurities with using gas purifiers installed on the gas lines and maintaining a flow of purified UHP hydrogen during the cooling down stage. With this method, we have reduced the graphene growth process time between 5 to 45 times compared to the current recipes in literature. Note that the installation of gas purifiers is entirely compatible with industrial manufacturing processes and is extremely profitable since it can lower graphene production cost by reducing process time and saving energy. Moreover, the crystalline quality and uniformity of the graphene films, determined by Raman spectroscopy and Scanning Electron Microscopy, stayed similar even at this short growth time. Lastly, by gathering all the results during the evolution of this thesis, we notice that graphene multilayer growth is mainly occurring in highly purified conditions and most importantly when a flow of methane gas is present during the cool down stage. Based on these observations, a significant number of bi/multi layer formation can potentially arise when graphene is completed in the cooling stage. These results, although preliminary, point toward the influence of the cooling stage on graphene bi/multi layer formation. The collection of our results presented in this thesis show that oxidizing impurities play a significant role in graphene LP-CVD and explain inconsistencies between growth recipes reported in the literature. They also provide a rational about the need to control the balance between oxygen and hydrogen pressures, for graphene growth pointing toward a general method for improving graphene layer thickness and uniformity on polycrystalline copper substrates.

Global modeling of wall material migration following boronization in NSTX-U

NASA Astrophysics Data System (ADS)

Nichols, J. H.; Jaworski, M. A.; Skinner, C. H.; Bedoya, F.; Scotti, F.; Soukhanovskii, V. A.; Schmid, K.

2017-10-01

NSTX-U operated in 2016 with graphite plasma facing components, periodically conditioned with boron to improve plasma performance. Following each boronization, spectroscopic diagnostics generally observed a decrease in oxygen influx from the walls, and an in-vacuo material probe (MAPP) observed a corresponding decrease in surface oxygen concentration at the lower divertor. However, oxygen levels tended to return to a pre-boronization state following repeated plasma exposure. This behavior is interpretively modeled using the WallDYN mixed-material migration code, which couples local erosion and deposition processes with plasma impurity transport in a non-iterative, self-consistent manner that maintains overall material balance. A spatially inhomogenous model of the thin films produced by the boronization process is presented. Plasma backgrounds representative of NSTX-U conditions are reconstructed from a combination of NSTX-U and NSTX datasets. Low-power NSTX-U fiducial discharges, which led to less apparent surface degradation than normal operations, are also modeled with WallDYN. Likely mechanisms driving the observed evolution of surface oxygen are examined, as well as remaining discrepancies between model and experiment and potential improvements to the model. Work supported by US DOE contract DE-AC02-09CH11466.

The role of impurities on the process of growing potassium hydrogen phthalate crystals from solution; A quantitative approach

NASA Astrophysics Data System (ADS)

Hottenhuis, M. H. J.; Lucasius, C. B.

1988-09-01

Quantitative information about the influence of impurities on the crystal growth process of potassium hydrogen phthalate from its aqueous solution was obtained at two levels: microscopic and macroscopic. At the microscopic level, detailed in situ observations of spiral steps at the (010) face were performed. The velocity of these steps was measured, as well in a "clean" as in a contaminated solution, where the influence of a number of different impurities was investigated. This resulted in a measure of effectiveness of step retardation for each of these impurities. From the same microscopic observations it was observed how these effectiveness factors were influenced by the supersaturation σ, the saturation temperature Ts of the solution and the concentration cimp of the impurity that w as used. At the macroscopic level, ICP (inductively coupled plasma) measurements were carried out in order to determine the distribution coefficient of the same impurities. In these measurements again the influence of the impurity concentration and the supersaturation on the distribution coefficient kD was determined.

Use of impure inert gases in the controlled heating and cooling of mixed conducting metal oxide materials

DOEpatents

Carolan, Michael Francis [Allentown, PA; Bernhart, John Charles [Fleetwood, PA

2012-08-21

Method for processing an article comprising mixed conducting metal oxide material. The method comprises contacting the article with an oxygen-containing gas and either reducing the temperature of the oxygen-containing gas during a cooling period or increasing the temperature of the oxygen-containing gas during a heating period; during the cooling period, reducing the oxygen activity in the oxygen-containing gas during at least a portion of the cooling period and increasing the rate at which the temperature of the oxygen-containing gas is reduced during at least a portion of the cooling period; and during the heating period, increasing the oxygen activity in the oxygen-containing gas during at least a portion of the heating period and decreasing the rate at which the temperature of the oxygen-containing gas is increased during at least a portion of the heating period.

Structural Stability and Defect Energetics of ZnO from Diffusion Quantum Monte Carlo

DOE PAGES

Santana Palacio, Juan A.; Krogel, Jaron T.; Kim, Jeongnim; ...

2015-04-28

We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to characterize multiple properties of materials that are challenging for density functional theory approximations. DMC agrees with experimental measurements to within 0.3 eV, including the band-gap of ZnO, the ionization potential of O and Zn, and the atomization energy of O2, ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy asmore » a deep donor with a formation energy of 5.0(2) eV under O-rich conditions and thermodynamic transition levels located between 1.8 and 2.5 eV from the valence band maximum. Our DMC results indicate that the concentration of zinc interstitial and hydrogen impurities in ZnO should be low under n-type, and Zn- and H-rich conditions because these defects have formation energies above 1.4 eV under these conditions. Comparison of DMC and hybrid functionals shows that these DFT approximations can be parameterized to yield a general correct qualitative description of ZnO. However, the formation energy of defects in ZnO evaluated with DMC and hybrid functionals can differ by more than 0.5 eV.« less

Thermogravimetric feasibility study of argon purification using powders of titanium alloys with molybdenum and vanadium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eremeev, A.P.; Veselovskii, P.F.

1987-10-20

The high adsorption and chemical activity of titanium alloy powders (TiMo > TiV) having specific size and chemical compositions, and the nature of the surface and its specific energy characteristics permit one to use them effectively for the purification of argon and other inert gases from impurities such as water vapor, carbon dioxide gas, oxygen, and nitrogen. In agreement with the developed activity series the irreversible adsorption of impurities (1 vol. %) by the indicated powders can be controlled using powders or filters pressed from these powders by heating to temperatures of 500-700/sup 0/. The thickness of the filters canmore » be established on the basis of the rate constants of the chemical reactions of the impurities with the TiMo and TiV powders obtained in this study.« less

Formation of dust grains with impurities in red giant winds

NASA Technical Reports Server (NTRS)

Dominik, Carsten

1994-01-01

Among the several proposed carriers of diffuse interstellar bands (DIB's) are impurities in small dust grains, especially in iron oxide grains (Huffman 1977) and silicate grains (Huffman 1970). Most promising are single ion impurities since they can reproduce the observed band widths (Whittet 1992). These oxygen-rich grains are believed to originate mostly in the mass flows from red giants and in supernovae ejecta (e.g. Gehrz 1989). A question of considerable impact for the origin of DIB's is therefore, whether these grains are produced as mainly clean crystals or as some dirty materials. A formalism has been developed that allows tracking of the heterogeneous growth of a dust grain and its internal structure during the dust formation process. This formalism has been applied to the dust formation in the outflow from a red giant star.

Radiated Power and Impurity Concentrations in the EXTRAP-T2R Reversed-Field Pinch

NASA Astrophysics Data System (ADS)

Corre, Y.; Rachlew, E.; Cecconello, M.; Gravestijn, R. M.; Hedqvist, A.; Pégourié, B.; Schunke, B.; Stancalie, V.

2005-01-01

A numerical and experimental study of the impurity concentration and radiation in the EXTRAP-T2R device is reported. The experimental setup consists of an 8-chord bolometer system providing the plasma radiated power and a vacuum-ultraviolet spectrometer providing information on the plasma impurity content. The plasma emissivity profile as measured by the bolometric system is peaked in the plasma centre. A one dimensional Onion Skin Collisional-Radiative model (OSCR) has been developed to compute the density and radiation distributions of the main impurities. The observed centrally peaked emissivity profile can be reproduced by OSCR simulations only if finite particle confinement time and charge-exchange processes between plasma impurities and neutral hydrogen are taken into account. The neutral hydrogen density profile is computed with a recycling code. Simulations show that recycling on metal first wall such as in EXTRAP-T2R (stainless steel vacuum vessel and molybdenum limiters) is compatible with a rather high neutral hydrogen density in the plasma centre. Assuming an impurity concentration of 10% for oxygen and 3% for carbon compared with the electron density, the OSCR calculation including lines and continuum emission reproduces about 60% of the total radiated power with a similarly centrally peaked emissivity profile. The centrally peaked emissivity profile is due to low ionisation stages and strongly radiating species in the plasma core, mainly O4+ (Be-like) and C3+ Li-like.

Uptake of Light Elements in Thin Metallic Films

NASA Astrophysics Data System (ADS)

Markwitz, Andreas; Waldschmidt, Mathias

Ion beam analysis was used to investigate the influence of substrate temperature on the inclusion of impurities during the deposition process of thin metallic single and double layers. Thin layers of gold and aluminium were deposited at different temperatures onto thin copper layers evaporated on silicon wafer substrates. The uptake of oxygen in the layers was measured using the highly sensitive non-resonant reaction 16O(d,p)170O at 920 keV. Nuclear reaction analysis was also used to probe for carbon and nitrogen with a limit of detection better than 20 ppm. Hydrogen depth profiles were measured using elastic recoil detection on the nanometer scale. Rutherford backscattering spectroscopy was used to determine the depth profiles of the metallic layers and to study diffusion processes. The combined ion beam analyses revealed an uptake of oxygen in the layers depending on the different metallic cap layers and the deposition temperature. Lowest oxygen values were measured for the Au/Cu layers, whereas the highest amount of oxygen was measured in Al/Cu layers deposited at 300°C. It was also found that with single copper layers produced at various temperatures, oxygen contamination occurred during the evaporation process and not afterwards, for example, as a consequence of the storage of the films under normal conditions for several days. Hydrogen, carbon, and nitrogen were found as impurities in the single and double layered metallic films, a finding that is in agreement with the measured oxidation behaviour of the metallic films.

SIMS study of oxygen diffusion in monoclinic HfO2

NASA Astrophysics Data System (ADS)

Mueller, Michael P.; De Souza, Roger A.

2018-01-01

The diffusion of oxygen in dense ceramics of monoclinic HfO2 was studied by means of (18O/16O) isotope exchange annealing and subsequent determination of isotope depth profiles by Secondary Ion Mass Spectrometry. Anneals were performed in the temperature range of 573 ≤T /K ≤ 973 at an oxygen partial pressure of p O2=200 mbar . All measured isotope profiles exhibited two features: the first feature, closer to the surface, was attributed mainly to slow oxygen diffusion in an impurity silicate phase; the second feature, deeper in the sample, was attributed to oxygen diffusion in bulk monoclinic HfO2 . The activation enthalpy of oxygen tracer diffusion in bulk HfO2 was found to be ΔHD∗≈0.5 eV .

Influence of Alumina Reaction Tube Impurities on the Oxidation of Chemically-Vapor-Deposited Silicon Carbide

NASA Technical Reports Server (NTRS)

Opila, Elizabeth

1995-01-01

Pure coupons of chemically vapor deposited (CVD) SiC were oxidized for 100 h in dry flowing oxygen at 1300 C. The oxidation kinetics were monitored using thermogravimetry (TGA). The experiments were first performed using high-purity alumina reaction tubes. The experiments were then repeated using fused quartz reaction tubes. Differences in oxidation kinetics, scale composition, and scale morphology were observed. These differences were attributed to impurities in the alumina tubes. Investigators interested in high-temperature oxidation of silica formers should be aware that high-purity alumina can have significant effects on experiment results.

Doping mechanism of antinomy in PbWO4

NASA Astrophysics Data System (ADS)

Li, Wensheng; Tang, Tong B.; Feng, Xiqi

2002-01-01

Sb doped PbWO4 (Sb:PWO) shows unique features in its dielectric and visible spectra. We propose that, in low concentration, the dopant enters the lattice as interstitial ions, and at high level it also substitute for W6+ sties. The existence of interstitial ions with relatively high mobility leads to non-negligible dc conductivity, whereas the substitutional impurity produces O23- color centers, which results in absorption at 420 nm, as well as holes hopping among oxygen ions in the Sb-O tetrahedra, that is the origin for the observed dielectric relaxation with an unusually low activation energy of 30±2 meV.

DFT+U Study of Chemical Impurities in PuO 2

DOE PAGES

Hernandez, Sarah C.; Holby, Edward F.

2016-05-24

In this paper, we employ density functional theory to explore the effects of impurities in the fluorite crystal structure of PuO 2. The impurities that were considered are known impurities that exist in metallic δ-phase Pu, including H, C, Fe, and Ga. These impurities were placed at various high-symmetry sites within the PuO 2 structure including an octahedral interstitial site, an interstitial site with coordination to two neighboring O atoms, an O substitutional site, and a Pu substitutional site. Incorporation energies were calculated to be energetically unfavorable for all sites except the Pu substitutional site. When impurities were placed inmore » a Pu substitutional site, complexes incorporating the impurities and O formed within the PuO 2 structure. The observed defect-oxygen structures were OH, CO 3, FeO 5, and GaO 3. The presence of these defects led to distortion of the surrounding O atoms within the structure, producing long-range disorder of O atoms. In contrast, perturbations of Pu atoms had a relatively short-range effect on the relaxed structures. These effects are demonstrated via radial distribution functions for O and Pu vacancies. Calculated electronic structure revealed hybridization of the impurity atom with the O valence states and a relative decrease in the Pu 5f states. Minor differences in band gaps were observed for the defected PuO 2 structures containing H, C, and Ga. Finally, Fe-containing structures, however, were calculated to have a significantly decreased band gap, where the implementation of a Hubbard U parameter on the Fe 3d orbitals will maintain the calculated PuO 2 band gap.« less

Computational study of the energetics and defect clustering tendencies for Y- and La-doped UO 2

DOE PAGES

Solomon, J. M.; Alexandrov, V.; Sadigh, B.; ...

2014-07-24

The energetics and defect-ordering tendencies in solid solutions of uoritestructured UO 2 with trivalent rare earth cations (M 3+=Y, La) are investigated computationally using a combination of ionic-pair-potential and densityfunctional- theory (DFT) based methods. Calculated enthalpies of formation with respect to constituent oxides show higher energetic stability for La solid solutions relative to Y, consistent with the di erences in experimentally measured solubility limits for the two systems. Additionally, calculations performed for di erent atomic con gurations show a preference for reduced (increased) oxygen vacancy coordination around La (Y) dopants. The current results are shown to be qualitatively consistent withmore » related calculations and calorimetry measurements in other trivalent-doped uorite-structured oxides, which show a tendency for increasing stability and increasing preference for higher oxygen coordination with increasing size of the trivalent impurity. The implications of these results are discussed in the context of the e ect of trivalent impurities on oxygen-ion mobilities in UO 2, which are relevant to the understanding of experimental observations concerning the e ect of trivalent ssion products on oxidative corrosion rates of spent nuclear fuel.« less

Determining factors for the presence of impurities in selectively collected biowaste.

PubMed

Puig-Ventosa, Ignasi; Freire-González, Jaume; Jofra-Sora, Marta

2013-05-01

The presence of impurities in biodegradable waste (biowaste) causes problems with the management of waste, among which are additional costs derived from the need to improve pre-treatment of biowaste, loss of treatment capacity and the difficulty selling treated biowaste as compost owing to its low quality. When treated biowaste is used for soil conditioning it can also cause soil pollution. Understanding the reasons why impurities are in biowaste and the factors affecting the percentage of impurities present can be used to determine ways to minimise these negative effects. This article attempts to identify the main causes for the presence of impurities in biowaste. In order to do so, it carries out an empirical analysis of the level of impurities in biowaste from municipal waste collection in two steps. First, a bivariate analysis focuses on significant correlations between the presence of impurities and several variables. Second, the construction of an explanatory model based on the significant relations obtained in the first step, and on literature research, are used to check the stated hypothesis. The estimates demonstrate that the collection system, the global levels of separate collection, the urban density of the municipality and the requirement to use compostable bags may be the main drivers of impurity levels in biowaste.

Long-time cavitation threshold of silica water mixture under acoustic drive

NASA Astrophysics Data System (ADS)

Bussonniére, Adrien; Liu, Qingxia; Tsai, Peichun Amy

2017-11-01

The low cavitation threshold of water observed experimentally has been attributed to the presence of pre-existing tiny bubbles stabilized by impurities. However, the origin and stability of these cavitation nuclei remain unresolved. We therefore investigate the long-time cavitation evolution of water seeded with micron-sized silica particles under the influences of several parameters. Experimentally, cavitation is induced by a High Intensity Focused Ultrasound and subsequently detected by monitoring the backscattered sound. Degassed or aerated solutions of different concentrations are subjected to acoustic pulses (with the amplitude ranging from 0.1 to 1.7 MPa and a fixed repetition frequency between 0.1 and 6.5 Hz). The cavitation threshold was measured by fitting the cavitation probability curve, averaged over 1000 pulses. Surprisingly, our results shown that the cavitation threshold stabilizes at a reproducible value after a few thousand pulses. Moreover, this long-time threshold was found to decrease with increasing particle concentration, pulse period, and initial oxygen level. In contrast to the depletion of nuclei expected under long acoustic cavitation, the results suggest stabilized nuclei population depending on concentration, oxygen level, and driving period.

Material Surface Characteristics and Plasma Performance in the Lithium Tokamak Experiment

NASA Astrophysics Data System (ADS)

Lucia, Matthew James

The performance of a tokamak plasma and the characteristics of the surrounding plasma facing component (PFC) material surfaces strongly influence each other. Despite this relationship, tokamak plasma physics has historically been studied more thoroughly than PFC surface physics. The disparity is particularly evident in lithium PFC research: decades of experiments have examined the effect of lithium PFCs on plasma performance, but the understanding of the lithium surface itself is much less complete. This latter information is critical to identifying the mechanisms by which lithium PFCs affect plasma performance. This research focused on such plasma-surface interactions in the Lithium Tokamak Experiment (LTX), a spherical torus designed to accommodate solid or liquid lithium as the primary PFC. Surface analysis was accomplished via the novel Materials Analysis and Particle Probe (MAPP) diagnostic system. In a series of experiments on LTX, the MAPP x-ray photoelectron spectroscopy (XPS) and thermal desorption spectroscopy (TDS) capabilities were used for in vacuo interrogation of PFC samples. This represented the first application of XPS and TDS for in situ surface analysis of tokamak PFCs. Surface analysis indicated that the thin (dLi ˜ 100nm) evaporative lithium PFC coatings in LTX were converted to Li2O due to oxidizing agents in both the residual vacuum and the PFC substrate. Conversion was rapid and nearly independent of PFC temperature, forming a majority Li2O surface within minutes and an entirely Li2O surface within hours. However, Li2O PFCs were still capable of retaining hydrogen and sequestering impurities until the Li2 O was further oxidized to LiOH, a process that took weeks. For hydrogen retention, Li2O PFCs retained H+ from LTX plasma discharges, but no LiH formation was observed. Instead, results implied that H+ was only weakly-bound, such that it almost completely outgassed as H 2 within minutes. For impurity sequestration, LTX plasma performance---ascertained from plasma current and density measurements---progressively improved as plasma carbon and oxygen impurity levels fell. This was true for PFC conditioning by vacuum baking and argon glow discharge cleaning, as well as by lithium evaporation. Some evidence suggested that impurity sequestration was more important than hydrogen retention in enhancing LTX plasma performance. In contrast with expectations for lithium PFCs, heating the Li2 O PFCs in LTX caused increased plasma impurity levels that tended to reduce plasma performance.

Development of RP UPLC-TOF/MS, stability indicating method for omeprazole and its related substances by applying two level factorial design; and identification and synthesis of non-pharmacopoeial impurities.

PubMed

Jadhav, Sushant Bhimrao; Kumar, C Kiran; Bandichhor, Rakeshwar; Bhosale, P N

2016-01-25

A new UPLC-TOF/MS compatible, reverse phase-stability indicating method was developed for determination of Omeprazole (OMP) and its related substances in pharmaceutical dosage forms by implementing Design of Experiment (DoE) i.e. two level full factorial Design (2(3)+3 center points=11 experiments) to understand the Critical Method Parameters (CMP) and its relation with Critical Method Attribute (CMA); to ensure robustness of the method. The separation of eleven specified impurities including conversion product of OMP related compound F (13) and G (14) i.e. Impurity-I (1), OMP related compound-I (11) and OMP 4-chloro analog (12) was achieved in a single method on Acquity BEH shield RP18 100 × 2.1 mm, 1.7 μm column, with inlet filter (0.2 μm) using gradient elution and detector wavelength at 305 nm and validated in accordance with ICH guidelines and found to be accurate, precise, reproducible, robust and specific. The drug was found to degrade extensively in heat, humidity and acidic conditions and forms unknown degradation products during stability studies. The same method was used for LC-MS analysis to identify m/z and fragmentation of maximum unknown impurities (Non-Pharmacopoeial) i.e. Impurity-I (1), Impurity-III (3), Impurity-V (5) and Impurity-VIII (9) formed during stability studies. Based on the results, degradation pathway for the drug has been proposed and synthesis of identified impurities i.e. impurities (Impurity-I (1), Impurity-III (3), Impurity-V (5) and Impurity-VIII (9)) are discussed in detail to ensure in-depth understanding of OMP and its related impurities and optimum performance during lifetime of the product. Copyright © 2015. Published by Elsevier B.V.

In-operando hard X-ray photoelectron spectroscopy study on the impact of current compliance and switching cycles on oxygen and carbon defects in resistive switching Ti/HfO{sub 2}/TiN cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sowinska, Malgorzata, E-mail: sowinska@ihp-microelectronics.com; Bertaud, Thomas; Walczyk, Damian

2014-05-28

In this study, direct experimental materials science evidence of the important theoretical prediction for resistive random access memory (RRAM) technologies that a critical amount of oxygen vacancies is needed to establish stable resistive switching in metal-oxide-metal samples is presented. In detail, a novel in-operando hard X-ray photoelectron spectroscopy technique is applied to non-destructively investigates the influence of the current compliance and direct current voltage sweep cycles on the Ti/HfO{sub 2} interface chemistry and physics of resistive switching Ti/HfO{sub 2}/TiN cells. These studies indeed confirm that current compliance is a critical parameter to control the amount of oxygen vacancies in themore » conducting filaments in the oxide layer during the RRAM cell operation to achieve stable switching. Furthermore, clear carbon segregation towards the Ti/HfO{sub 2} interface under electrical stress is visible. Since carbon impurities impact the oxygen vacancy defect population under resistive switching, this dynamic carbon segregation to the Ti/HfO{sub 2} interface is suspected to negatively influence RRAM device endurance. Therefore, these results indicate that the RRAM materials engineering needs to include all impurities in the dielectric layer in order to achieve reliable device performance.« less

First-Principles Study of Carbon and Vacancy Structures in Niobium

DOE PAGES

Ford, Denise C.; Zapol, Peter; Cooley, Lance D.

2015-04-03

The interstitial chemical impurities hydrogen, oxygen, nitrogen, and carbon are important for niobium metal production, and particularly for the optimization of niobium SRF technology. These atoms are present in refined sheets and can be absorbed into niobium during processing treatments, resulting in changes to the residual resistance and the performance of SRF cavities. A first-principles approach is taken to study the properties of carbon in niobium, and the results are compared and contrasted with the properties of the other interstitial impurities. The results indicate that C will likely form precipitates or atmospheres around defects rather than strongly bound complexes withmore » other impurities. Based on the analysis of carbon and hydrogen near niobium lattice vacancies and small vacancy chains and clusters, the formation of extended carbon chains and hydrocarbons is not likely to occur. Association of carbon with hydrogen atoms can, however, occur through the strain fields created by interstitial binding of the impurity atoms. In conclusion, calculated electronic densities of states indicate that interstitial C may have a similar effect as interstitial O on the superconducting transition temperature of Nb.« less

Stability and electronic properties of oxygen-doped ZnS polytypes: DFTB study

NASA Astrophysics Data System (ADS)

Popov, Ilya S.; Vorokh, Andrey S.; Enyashin, Andrey N.

2018-06-01

Synthesis from aqueous solutions is an affordable method for fabrication of II-VI semiconductors. However, application of this method often imposes a disorder of crystal lattice, manifesting as a rich variety of polytypes arising from wurtzite and zinc blende phases. The origin of this disordering still remains debatable. Here, the influence of the most likely impurity at water environment - substitutional oxygen - on the polytypic equilibrium of zinc sulphide is studied by means of density-functional tight-binding method. According to calculations, the inclusion of such oxygen does not affect the polytypic equilibrium. Apart of thermodynamic stability, the electronic and elastic properties of ZnS polytypes are studied as the function of oxygen distribution.

Isotope effects of trapped electron modes in the presence of impurities in tokamak plasmas

NASA Astrophysics Data System (ADS)

Shen, Yong; Dong, J. Q.; Sun, A. P.; Qu, H. P.; Lu, G. M.; He, Z. X.; He, H. D.; Wang, L. F.

2016-04-01

The trapped electron modes (TEMs) are numerically investigated in toroidal magnetized hydrogen, deuterium and tritium plasmas, taking into account the effects of impurity ions such as carbon, oxygen, helium, tungsten and others with positive and negative density gradients with the rigorous integral eigenmode equation. The effects of impurity ions on TEMs are investigated in detail. It is shown that impurity ions have substantially-destabilizing (stabilizing) effects on TEMs in isotope plasmas for {{L}ez}\\equiv {{L}ne}/{{L}nz}>0 (<0 ), opposite to the case of ion temperature gradient (ITG) driven modes. Detailed analyses of the isotope mass dependence for TEM turbulences in hydrogenic isotope plasmas with and without impurities are performed. The relations between the maximum growth rate of the TEMs with respect to the poloidal wave number and the ion mass number are given in the presence of the impurity ions. The results demonstrate that the maximum growth rates scale as {γ\\max}\\propto Mi-0.5 in pure hydrogenic plasmas. The scale depends on the sign of its density gradient and charge number when there is a second species of (impurity) ions. When impurity ions have density profiles peaking inwardly (i.e. {{L}ez}\\equiv {{L}ne}/{{L}nz}>0 ), the scaling also depends on ITG parameter {ηi} . The maximum growth rates scale as {γ\\max}\\propto M\\text{eff}-0.5 for the case without ITG ({ηi}=0 ) or the ITG parameter is positive ({ηi}>0 ) but the impurity ion charge number is low (Z≤slant 5.0 ). However, when {ηi}>0 and the impurity ion charge number is moderate (Z=6.0-8.0 ), the scaling law is found as {γ\\max}\\propto M\\text{eff}-1.0 . Here, Z is impurity ion charge number, and the effective mass number, {{M}\\text{eff}}=≤ft(1-{{f}z}\\right){{M}i}+{{f}z}{{M}z} , with {{M}i} and {{M}Z} being the mass numbers of the hydrogenic and impurity ions, respectively, and {{f}z}=Z{{n}0z}/{{n}0e} being the charge concentration of impurity ions. In addition, with regard to the case of {{L}ez}<0 , the maximum growth rate scaling is {γ\\max}\\propto Mi-0.5 . The possible relations of the results with experimental observations are discussed.

Determination of radionuclides and radiochemical impurities produced by in-house cyclotron irradiation and subsequent radiosynthesis of PET tracers.

PubMed

Ishiwata, Kiichi; Hayashi, Kunpei; Sakai, Masanari; Kawauchi, Sugio; Hasegawa, Hideaki; Toyohara, Jun

2017-01-01

To elucidate the radionuclides and radiochemical impurities included in radiosynthesis processes of positron emission tomography (PET) tracers. Target materials and PET tracers were produced using a cyclotron/synthesis system from Sumitomo Heavy Industry. Positron and γ-ray emitting radionuclides were quantified by measuring radioactivity decay and using the high-purity Ge detector, respectively. Radiochemical species in gaseous and aqueous target materials were analyzed by gas and ion chromatography, respectively. Target materials had considerable levels of several positron emitters in addition to the positron of interest, and in the case of aqueous target materials extremely low levels of many γ-emitters. Five 11 C-, 15 O-, or 18 F-labeled tracers produced from gaseous materials via chemical reactions had no radionuclidic impurities, whereas 18 F-FDG, 18 F-NaF, and 13 N-NH 3 produced from aqueous materials had several γ-emitters as well as impure positron emitters. 15 O-Labeled CO 2 , O 2 , and CO had a radionuclidic impurity 13 N-N 2 (0.5-0.7 %). Target materials had several positron emitters other than the positron of interest, and extremely low level γ-emitters in the case of aqueous materials. PET tracers produced from gaseous materials except for 15 O-labeled gases had no impure radionuclides, whereas those derived from aqueous materials contained acceptable levels of impure positron emitters and extremely low levels of several γ-emitters.

Controlling n-type doping in MoO 3

DOE PAGES

Peelaers, H.; Chabinyc, M. L.; Van de Walle, C. G.

2017-02-27

Here, we study the electronic properties of native defects and intentional dopant impurities in MoO 3, a widely used transparent conductor. Using first-principles hybrid functional calculations, we show that electron polarons can be self-trapped, but they can also bind to defects; thus, they play an important role in understanding the properties of doped MoO 3. Our calculations show that oxygen vacancies can cause unintentional n-type doping in MoO 3. Mo vacancies are unlikely to form. Tc and Re impurities on the Mo site and halogens (F, Cl, and Br) on the O site all act as shallow donors but trapmore » electron polarons. Fe, Ru, and Os impurities are amphoteric and will compensate n-type MoO 3. Mn dopants are also amphoteric, and they show interesting magnetic properties. These results support the design of doping approaches that optimally exploit functionality.« less

Effect of HEH[EHP] impurities on the ALSEP solvent extraction process

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holfeltz, Vanessa E.; Campbell, Emily L.; Peterman, Dean R.

In solvent extraction processes, organic phase impurities can negatively impact separation factors, hydrolytic performance, and overall system robustness. This affects the process-level viability of a separation concept and necessitates knowledge of the behavior and mechanisms to control impurities in the solvent. The most widespread way through which impurities are introduced into a system is through impure extractants and/or diluents used to prepare the solvent, and often development of new purification schemes to achieve the desired level of purity is needed. In this work, the acidic extractant, 2-ethylhexylphosphonic acid mono-2-ethylhexyl ester (HEH[EHP])—proposed for application in extractive processes aimed at separating trivalentmore » minor actinides from lanthanides and other fission products—is characterized with respect to its common impurities and their impact on Am(III) stripping in the Actinide Lanthanide SEParation (ALSEP) system. To control impurities in HEH[EHP], existing purification technologies commonly applied for the acidic organophosphorus reagents are reviewed, and a new method specific to HEH[EHP] purification is presented.« less

The effect of impurities elements on titanium alloy (Ti-6Al-4V) MIM sintered part properties

NASA Astrophysics Data System (ADS)

Ahmad, M. Azmirruddin; Jabir, M.; Johari, N.; Ibrahim, R.; Hamidi, N.

2017-12-01

The titanium alloys (Ti-6Al-4V) compact were fabricated by Metal Injection Molding (MIM). However, the real challenge of MIM processing for titanium alloy is its affinity to be contaminated by interstitial light elements such as oxygen and carbon which could degrade the mechanical properties of sintered titanium alloy such as its tensile strength and ductility. The sintering temperature effect on carbon and oxygen content that affects its physical and mechanical properties of the sintered titanium alloy was studied. The titanium MIM brown specimen was sintered at four different sintering temperatures which are 1100 °C, 1150 °C, 1200 °C and 1250 °C for 4 hours under furnace control atmosphere. The experimental result indicated that the specimen which has been made from 100% gas atomized powder have a relative density of 92.2 % - 97.6 %, the range of porosity percent around 2.38 %-3.84 %. Ultimate tensile strength of 873.11 MPa - 1007.19 MPa and ductility percent in range of 1.89 %-3.46 %. The titanium alloy MIM specimen which was sintered at 1150 °C contained 0.145 % of carbon and 0.143 % of oxygen possess the highest value of density and tensile strength, with value of 4.344 gcm-3 and 1007.2 MPa respectively. Meanwhile, the titanium alloy MIM specimen which was sintered at 1200 °C contains 0.130 % of carbon and 0.127 % of oxygen, has the highest percentage of ductility with 3.46 %. The carbon content level increased as the sintering temperature increased due to decomposition of high molecule weight of residue binder system which could not be eliminated during solvent extraction debinding process and sintered at low temperature. Contrarily, the oxygen content level indicates a decrease as the sintering temperature increased. Briefly, the sintering temperature could influence the physical and mechanical properties of titanium alloy MIM sintered specimen as it influences the oxygen and carbon content level in the alloys.

Measurements and modeling of transport and impurity radial profiles in the EXTRAP T2R reversed field pinch

NASA Astrophysics Data System (ADS)

Kuldkepp, M.; Brunsell, P. R.; Cecconello, M.; Dux, R.; Menmuir, S.; Rachlew, E.

2006-09-01

Radial impurity profiles of oxygen in the rebuilt reversed field pinch EXTRAP T2R [P. R. Brunsell et al., Plasma Phys. Control. Fusion 43, 1457 (2001)] have been measured with a multichannel spectrometer. Absolute ion densities for oxygen peak between 1-4×1010cm-3 for a central electron density of 1×1013cm-3. Transport simulations with the one-dimensional transport code STRAHL with a diffusion coefficient of 20m2 s-1 yield density profiles similar to those measured. Direct measurement of the ion profile evolution during pulsed poloidal current drive suggests that the diffusion coefficient is reduced by a factor ˜2 in the core but remains unaffected toward the edge. Core transport is not significantly affected by the radial magnetic field growth seen at the edge in discharges without feedback control. This indicates that the mode core amplitude remains the same while the mode eigenfunction increases at the edge.

Impurity rejection in the crystallization of ABT-510 as a method to establish starting material specifications.

PubMed

Tolle, John C; Becker, Calvin L; Califano, Jean C; Chang, Jane L; Gernhardt, Kevin; Napier, James J; Wittenberger, Steven J; Yuan, Judy

2009-01-01

Understanding impurity rejection in a drug substance crystallization process is valuable for establishing purity specifications for the starting materials used in the process. Impurity rejection has been determined for all known ABT-510 impurities and for many of the reasonable & conceivable impurities. Based on this study, a very high purity specification (e.g., > 99.7%) can be set for ABT-510 with a high level of confidence.

Discrete impurity band from surface danging bonds in nitrogen and phosphorus doped SiC nanowires

NASA Astrophysics Data System (ADS)

Li, Yan-Jing; Li, Shu-Long; Gong, Pei; Li, Ya-Lin; Cao, Mao-Sheng; Fang, Xiao-Yong

2018-04-01

The electronic structure and optical properties of the nitrogen and phosphorus doped silicon carbide nanowires (SiCNWs) are investigated using first-principle calculations based on density functional theory. The results show doping can change the type of the band gap and improve the conductivity. However, the doped SiCNWs form a discrete impurity levels at the Fermi energy, and the dispersion degree decreases with the diameter increasing. In order to reveal the root of this phenomenon, we hydrogenated the doped SiCNWs, found that the surface dangling bonds were saturated, and the discrete impurity levels are degeneracy, which indicates that the discrete impurity band of the doped SiCNWs is derived from the dangling bonds. The surface passivation can degenerate the impurity levels. Therefore, both doping and surface passivation can better improve the photoelectric properties of the SiCNWs. The result can provide additional candidates in producing nano-optoelectronic devices.

The Effect of Hydrogen Annealing on the Impurity Content of Alumina-Forming Alloys

NASA Technical Reports Server (NTRS)

Smialek, James L.

2000-01-01

Previously, the effect of hydrogen annealing on increasing the adhesion of Al2O3 scales had been related to the effective desulfurization that occurred during this process. The simultaneous reduction of other impurities has now been re-examined for up to 20 impurity elements in the case of five different alloys (NiCrAl, FeCrAl, PWA 1480, Rene'142, and Rene'N5). Hydrogen annealing produced measurable reductions in elemental concentration for B, C, Na, Mg, P, K, Sr, or Sn in varying degrees for at least one and up to three of these alloys. No single element was reduced by hydrogen annealing for all the alloys except sulfur. In many cases spalling occurred at low levels of these other impurities, while in other cases the scales were adherent at high levels of the impurities. No impurity besides sulfur was strongly correlated with adhesion.

Quantification of active pharmaceutical ingredient and impurities in sildenafil citrate obtained from the Internet.

PubMed

Veronin, Michael A; Nutan, Mohammad T; Dodla, Uday Krishna Reddy

2014-10-01

The accessibility of prescription drugs produced outside of the United States, most notably sildenafil citrate (innovator product, Viagra®), has been made much easier by the Internet. Of greatest concern to clinicians and policymakers is product quality and patient safety. The US Food and Drug Administration (FDA) has issued warnings to potential buyers that the safety of drugs purchased from the Internet cannot be guaranteed, and may present a health risk to consumers from substandard products. The objective of this study was to determine whether generic sildenafil citrate tablets from international markets obtained via the Internet are equivalent to the US innovator product regarding major aspects of pharmaceutical quality: potency, accuracy of labeling, and presence and level of impurities. This will help identify aspects of drug quality that may impact public health risks. A total of 15 sildenafil citrate tablets were obtained for pharmaceutical analysis: 14 generic samples from international Internet pharmacy websites and the US innovator product. According to US Pharmacopeial guidelines, tablet samples were tested using high-performance liquid chromatography for potency of active pharmaceutical ingredient (API) and levels of impurities (impurities A, B, C, and D). Impurity levels were compared with International Conference on Harmonisation (ICH) limits. Among the 15 samples, 4 samples possessed higher impurity B levels than the ICH qualification threshold, 8 samples possessed higher impurity C levels than the ICH qualification threshold, and 4 samples possessed more than 1% impurity quantity of maximum daily dose (MDD). For API, 6 of the samples failed to fall within the 5% assay limit. Quality assurance tests are often used to detect formulation defects of drug products during the manufacturing and/or storage process. Results suggest that manufacturing standards for sildenafil citrate generic drug products compared with the US innovator product are not equivalent with regards to potency and levels of impurities. These findings have implications for safety and effectiveness that should be addressed by clinicians to safeguard consumers who choose to purchase sildenafil citrate and foreign-manufactured drugs, in general, via the Internet.

Quantification of active pharmaceutical ingredient and impurities in sildenafil citrate obtained from the Internet

PubMed Central

Nutan, Mohammad T.; Dodla, Uday Krishna Reddy

2014-01-01

Background: The accessibility of prescription drugs produced outside of the United States, most notably sildenafil citrate (innovator product, Viagra®), has been made much easier by the Internet. Of greatest concern to clinicians and policymakers is product quality and patient safety. The US Food and Drug Administration (FDA) has issued warnings to potential buyers that the safety of drugs purchased from the Internet cannot be guaranteed, and may present a health risk to consumers from substandard products. Objective: The objective of this study was to determine whether generic sildenafil citrate tablets from international markets obtained via the Internet are equivalent to the US innovator product regarding major aspects of pharmaceutical quality: potency, accuracy of labeling, and presence and level of impurities. This will help identify aspects of drug quality that may impact public health risks. Methods: A total of 15 sildenafil citrate tablets were obtained for pharmaceutical analysis: 14 generic samples from international Internet pharmacy websites and the US innovator product. According to US Pharmacopeial guidelines, tablet samples were tested using high-performance liquid chromatography for potency of active pharmaceutical ingredient (API) and levels of impurities (impurities A, B, C, and D). Impurity levels were compared with International Conference on Harmonisation (ICH) limits. Results: Among the 15 samples, 4 samples possessed higher impurity B levels than the ICH qualification threshold, 8 samples possessed higher impurity C levels than the ICH qualification threshold, and 4 samples possessed more than 1% impurity quantity of maximum daily dose (MDD). For API, 6 of the samples failed to fall within the 5% assay limit. Conclusions: Quality assurance tests are often used to detect formulation defects of drug products during the manufacturing and/or storage process. Results suggest that manufacturing standards for sildenafil citrate generic drug products compared with the US innovator product are not equivalent with regards to potency and levels of impurities. These findings have implications for safety and effectiveness that should be addressed by clinicians to safeguard consumers who choose to purchase sildenafil citrate and foreign-manufactured drugs, in general, via the Internet. PMID:25360239

Photoluminescence of vapor and solution grown ZnTe single crystals

NASA Astrophysics Data System (ADS)

Biao, Y.; Azoulay, M.; George, M. A.; Burger, A.; Collins, W. E.; Silberman, E.; Su, C.-H.; Volz, M. E.; Szofran, F. R.; Gillies, D. C.

1994-04-01

ZnTe single crystals grown by horizontal physical vapor transport (PVT) and by vertical traveling heater method (THM) from a Te solution were characterized by photoluminescence (PL) at 10.6 K and by atomic force microscopy (AFM). Copper was identified by PL as a major impurity existing in both crystals, forming a substitutional acceptor, Cu Zn. The THM ZnTe crystals were found to contain more Cu impurity than the PVT ZnTe crystals. The formation of Cu Zn-V Te complexes and the effects of annealing, oxygen contamination and intentional Cu doping were also studied. Finally, the surface morphology analyzed by AFM was correlated to the PL results.

Magnetic properties of nitrogen-doped ZrO2: Theoretical evidence of absence of room temperature ferromagnetism

PubMed Central

Albanese, Elisa; Leccese, Mirko; Di Valentin, Cristiana; Pacchioni, Gianfranco

2016-01-01

N-dopants in bulk monoclinic ZrO2 and their magnetic interactions have been investigated by DFT calculations, using the B3LYP hybrid functional. The electronic and magnetic properties of the paramagnetic N species, substitutionals and interstitials, are discussed. Their thermodynamic stability has been estimated as a function of the oxygen partial pressure. At 300 K, N prefers interstitial sites at any range of oxygen pressure, while at higher temperatures (700–1000 K), oxygen poor-conditions facilitate substitutional dopants. We have considered the interaction of two N defects in various positions in order to investigate the possible occurrence of ferromagnetic ordering. A very small magnetic coupling constant has been calculated for several 2N-ZrO2 configurations, thus demonstrating that magnetic ordering can be achieved only at very low temperatures, well below liquid nitrogen. Furthermore, when N atoms replace O at different sites, resulting in slightly different positions of the corresponding N 2p levels, a direct charge transfer can occur between the two dopants with consequent quenching of the magnetic moment. Another mechanism that contributes to the quenching of the N magnetic moments is the interplay with oxygen vacancies. These effects contribute to reduce the concentration of magnetic impurities, thus limiting the possibility to establish magnetic ordering. PMID:27527493

Impurity incorporation, deposition kinetics, and microstructural evolution in sputtered Ta films

NASA Astrophysics Data System (ADS)

Whitacre, Jay Fredric

There is an increasing need to control the microstructure in thin sputtered Ta films for application as high-temperature coatings or diffusion barriers in microelectronic interconnect structures. To this end, the relationship between impurity incorporation, deposition kinetics, and microstructural evolution was examined for room-temperature low growth rate DC magnetron sputtered Ta films. Impurity levels present during deposition were controlled by pumping the chamber to various base pressures before growth. Ar pressures ranging from 2 to 20 mTorr were used to create contrasting kinetic environments in the sputter gas. This affected both the distribution of adatom kinetic energies at the substrate as well as the rate of impurity desorption from the chamber walls: at higher Ar pressures adatoms has lower kinetic energies, and there was an increase in impurity concentration. X-ray diffraction, high-resolution transmission electron microscopy (HREM), transmission electron diffraction (TED), scanning electron microscopy (SEM), secondary ion mass spectrometry (SIMS), and x-ray photoelectron. spectroscopy (XPS) were used to examine film crystallography, microstructure, and composition. A novel laboratory-based in-situ x-ray diffractometer was constructed. This new set-up allowed for the direct observation of microstructural evolution during growth. Films deposited at increasingly higher Ar pressures displayed a systematic decrease in grain size and degree of texturing, while surface morphology was found to vary from a nearly flat surface to a rough surface with several length scales of organization. In-situ x-ray results showed that the rate of texture evolution was found to be much higher in films grown using lower Ar pressures. These effects were studied in films less than 200 A thick using high resolution x-ray diffraction in conjunction with a synchrotron light source (SSRL B.L. 7-2). Films grown using higher Ar pressures (above 10 mTorr) with a pre-growth base pressure of 1 x 10--6 Torr had grains less than 10 nm in diameter and significant amorphous content Calculated radial distribution functions show a significant increase in average inter-atomic spacing in films grown using higher base pressures and Ar pressures. The amorphous content in the films was determined via comparison between ideal crystalline diffraction patterns and actual data. Thinner films grown at higher Ar pressures had relatively greater amorphous content. Real-time process control using the in-situ diffractometer was also demonstrated. The effects observed are discussed in the context of previous theories and experiments that document room-temperature sputter film growth. The changes in film microstructure observed were impurity mediated. Specifically, oxygen desorbed from the chamber walls during growth were incorporated into the film and subsequently limited grain development and texturing. A second phase consisting of amorphous Ta2O5 formed between the grain nuclei. Adatom kinetics played a role in determining surface morphology: at low Ar pressures (2 mTorr) significant adatom kinetic energies served to flattened the film surface, though impurity levels dominated grain development even in these conditions.

Impurity-induced deep centers in Tl 6SI 4

DOE PAGES

Shi, Hongliang; Lin, Wenwen; Kanatzidis, Mercouri G.; ...

2017-04-13

Tl 6SI 4 is a promising material for room-temperature semiconductor radiation detection applications. The history of the development of semiconductor radiation detection materials has demonstrated that impurities strongly affect the carrier transport and that material purification is a critically important step in improving the carrier transport and thereby the detector performance. Here, we report combined experimental and theoretical studies of impurities in Tl 6SI 4. Impurity concentrations in Tl 6SI 4 were analyzed by glow discharge mass spectrometry. Purification of the raw material by multi-pass vertical narrow zone refining was found to be effective in reducing the concentrations of mostmore » impurities. Density functional theory calculations were also performed to study the trapping levels introduced by the main impurities detected in experiments. We show that, among dozens of detected impurities, most are either electrically inactive or shallow. In the purified Tl 6SI 4 sample, only Bi has a significant concentration (0.2 ppm wt) and introduces deep electron trapping levels in the band gap. Lastly, improvement of the purification processes is expected to further reduce the impurity concentrations and their impact on carrier transport in Tl 6SI 4, leading to improved detector performance.« less

Analysis of the Effects of Impurities in Silicon. [to determine solar cell efficiency

NASA Technical Reports Server (NTRS)

Wohlgemuth, J. H.; Lafky, W. M.; Burkholder, J. H.

1979-01-01

A solar cell fabrication and analysis program to determine the effects on the resultant solar cell efficiency of impurities incorporated into silicon is conducted. Flight quality technologies and quality assurance are employed to assure that variations in cell performance are due to the impurities incorporated in the silicon. The type and level of impurity doping in each test lot is given and the mechanism responsible for the degradation of cell performance is identified and correlated to the doped impurities.

76 FR 70896 - Polyethylene Glycol; Tolerance Exemption

Federal Register 2010, 2011, 2012, 2013, 2014

2011-11-16

... a finite tolerance is not necessary to ensure that there is a reasonable certainty that no harm will... integral part of its composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed...

76 FR 69662 - Methacrylic Polymer; Tolerance Exemption

Federal Register 2010, 2011, 2012, 2013, 2014

2011-11-09

... result of pesticide use in residential settings. If EPA is able to determine that a finite tolerance is... part of its composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed...

Oxygen adsorption and incorporation at irradiated GaN(0001) and GaN(0001¯) surfaces: First-principles density-functional calculations

NASA Astrophysics Data System (ADS)

Sun, Qiang; Selloni, Annabella; Myers, T. H.; Doolittle, W. Alan

2006-11-01

Density functional theory calculations of oxygen adsorption and incorporation at the polar GaN(0001) and GaN(0001¯) surfaces have been carried out to explain the experimentally observed reduced oxygen concentration in GaN samples grown by molecular beam epitaxy in the presence of high energy (˜10keV) electron beam irradiation [Myers , J. Vac. Sci. Technol. B 18, 2295 (2000)]. Using a model in which the effect of the irradiation is to excite electrons from the valence to the conduction band, we find that both the energy cost of incorporating oxygen impurities in deeper layers and the oxygen adatom diffusion barriers are significantly reduced in the presence of the excitation. The latter effect leads to a higher probability for two O adatoms to recombine and desorb, and thus to a reduced oxygen concentration in the irradiated samples, consistent with experimental observations.

A defect model for UO2+x based on electrical conductivity and deviation from stoichiometry measurements

NASA Astrophysics Data System (ADS)

Garcia, Philippe; Pizzi, Elisabetta; Dorado, Boris; Andersson, David; Crocombette, Jean-Paul; Martial, Chantal; Baldinozzi, Guido; Siméone, David; Maillard, Serge; Martin, Guillaume

2017-10-01

Electrical conductivity of UO2+x shows a strong dependence upon oxygen partial pressure and temperature which may be interpreted in terms of prevailing point defects. A simulation of this property along with deviation from stoichiometry is carried out based on a model that takes into account the presence of impurities, oxygen interstitials, oxygen vacancies, holes, electrons and clusters of oxygen atoms. The equilibrium constants for each defect reaction are determined to reproduce the experimental data. An estimate of defect concentrations and their dependence upon oxygen partial pressure can then be determined. The simulations carried out for 8 different temperatures (973-1673 K) over a wide range of oxygen partial pressures are discussed and resulting defect equilibrium constants are plotted in an Arrhenius diagram. This provides an estimate of defect formation energies which may further be compared to other experimental data or ab-initio and empirical potential calculations.

Analysis of the effects of impurities in silicon

NASA Technical Reports Server (NTRS)

Wohlgemuth, J.; Giuliano, M. N.

1980-01-01

A solar cell fabrication and analysis program was conducted to determine the effects on the resultant solar cell efficiency of impurities intentionally incorporated into silicon. It was found that certain impurities such as titanium, tantalum, and vanadium were bad, even in very small concentrations. Cell performance appeared relatively tolerable to impurities such as copper, carbon, calcium, chromium, iron and nickel (in the concentration levels which were considered).

Imaging the effects of individual zinc impurity atoms on superconductivity in Bi2Sr2CaCu2O8+delta

PubMed

Pan; Hudson; Lang; Eisaki; Uchida; Davis

2000-02-17

Although the crystal structures of the copper oxide high-temperature superconductors are complex and diverse, they all contain some crystal planes consisting of only copper and oxygen atoms in a square lattice: superconductivity is believed to originate from strongly interacting electrons in these CuO2 planes. Substituting a single impurity atom for a copper atom strongly perturbs the surrounding electronic environment and can therefore be used to probe high-temperature superconductivity at the atomic scale. This has provided the motivation for several experimental and theoretical studies. Scanning tunnelling microscopy (STM) is an ideal technique for the study of such effects at the atomic scale, as it has been used very successfully to probe individual impurity atoms in several other systems. Here we use STM to investigate the effects of individual zinc impurity atoms in the high-temperature superconductor Bi2Sr2CaCu2O8+delta. We find intense quasiparticle scattering resonances at the Zn sites, coincident with strong suppression of superconductivity within approximately 15 A of the scattering sites. Imaging of the spatial dependence of the quasiparticle density of states in the vicinity of the impurity atoms reveals the long-sought four-fold symmetric quasiparticle 'cloud' aligned with the nodes of the d-wave superconducting gap which is believed to characterize superconductivity in these materials.

One- and two-channel Kondo model with logarithmic Van Hove singularity: A numerical renormalization group solution

NASA Astrophysics Data System (ADS)

Zhuravlev, A. K.; Anokhin, A. O.; Irkhin, V. Yu.

2018-02-01

Simple scaling consideration and NRG solution of the one- and two-channel Kondo model in the presence of a logarithmic Van Hove singularity at the Fermi level is given. The temperature dependences of local and impurity magnetic susceptibility and impurity entropy are calculated. The low-temperature behavior of the impurity susceptibility and impurity entropy turns out to be non-universal in the Kondo sense and independent of the s-d coupling J. The resonant level model solution in the strong coupling regime confirms the NRG results. In the two-channel case the local susceptibility demonstrates a non-Fermi-liquid power-law behavior.

Improvement of Linde Kryotechnik's internal purifier

NASA Astrophysics Data System (ADS)

Decker, Lutz; Meier, Albert; Wilhelm, Hanspeter

2014-01-01

With the recent shortage in supply of helium, recovery solutions have experienced a new focus with a tendency to recover streams with higher impurity content. This development calls for purifier systems operating efficiently and with low impact on liquefaction capacity for helium streams with impurity levels in the percentage range. Linde Kryotechnik has answered this demand by improving the performance of its purifier technology. Since 1983, its standardized helium liquefiers of the L- and former TCF-series type contain an internal purifier which already allows efficient impurity removal with minimized space demand. Along with a line dryer to absorb humidity, it is designed to remove air impurities up to 5 mol%. However, with increasing impurity level, liquefaction capacity reduced significantly being furthermore restricted to an upper level of approx. 180 l/h and continuous purification became limited in time. With the current redesign of this purifier, the impact on liquefaction capacity is now minimized without any limitation within the capacity range of the L-series plants. Continuous purification is hence ensured beyond previous maximum impurity content. This paper provides the key design changes and the achievable performance, which has been verified in the recent L-series plants delivered to customers.

Ferromagnetism induced by oxygen-vacancy complex in (Mn, in) codoped ZnO

NASA Astrophysics Data System (ADS)

Wu, Kongping; Gu, Shulin; Tang, Kun; Zhu, Shunming; Zhou, Mengran; Huang, Yourui; Xu, Mingxiang; Zhang, Rong; Zheng, Youdou

2012-07-01

Mn doped Zinc oxide (ZnO) thin films were prepared by metal organic chemical vapor deposition (MOCVD) technique. Structural characterizations by X-ray diffraction technique (XRD) and photoluminescence (PL) indicate the crystal quality of ZnO films. PL and Raman show a large fraction of oxygen vacancies (VO2+) are generated by vacuum annealed the film. The enhancement of ferromagnetism in post-annealed (Mn, In) codoped ZnO could result from VO2+ incorporation. The effect of VO2+ on the magnetic properties of (Mn, In) codoped ZnO has been studied by first-principles calculations. It is found that only In donor cannot induce ferromagnetism (FM) in Mn-doped ZnO. Besides, the presence of VO2+ makes the Mn empty 3d-t2g minority state broadened, and a t2g-VO2+ hybrid level at the conduction band minimum forms. The presence of VO2+ can lead to strong ferromagnetic coupling with the nearest neighboring Mn cation by BMP model based on defects reveal that the ferromagnetic exchange is mediated by the donor impurity state, which mainly consists of Mn 3d electrons trapped in oxygen vacancies.

Processing of silicon solar cells by ion implantation and laser annealing

NASA Technical Reports Server (NTRS)

Minnucci, J. A.; Matthei, K. W.; Greenwald, A. C.

1981-01-01

Methods to improve the radiation tolerance of silicon cells for spacecraft use are described. The major emphasis of the program was to reduce the process-induced carbon and oxygen impurities in the junction and base regions of the solar cell, and to measure the effect of reduced impurity levels on the radiation tolerance of cells. Substrates of 0.1, 1.0 and 10.0 ohm-cm float-zone material were used as starting material in the process sequence. High-dose, low-energy ion implantation was used to form the junction in n+p structures. Implant annealing was performed by conventional furnace techniques and by pulsed laser and pulsed electron beam annealing. Cells were tested for radiation tolerance at Spire and NASA-LeRC. After irradiation by 1 MeV electrons to a fluence of 10 to the 16th power per sq cm, the cells tested at Spire showed no significant process induced variations in radiation tolerance. However, for cells tested at Lewis to a fluence of 10 to the 15th power per sq cm, ion-implanted cells annealed in vacuum by pulsed electron beam consistently showed the best radiation tolerance for all cell resistivities.

ESR signals in quartz for the studies of earth surface processes

NASA Astrophysics Data System (ADS)

Toyoda, S.; Shimada, A., , Dr; Takada, M.

2017-12-01

Various ESR (electron spin resonance) signals are observed in quartz. As they are formed by natural radiation, the signals are useful in dating of geological events, such as volcanic eruption, faulting and sedimentation. It was also found that those paramagnetic defects can be fingerprints of sediments, to be used for studies in sediment provenance. The signal of the E1' center, unpaired electron at an oxygen vacancy, was first used for such studies. A method was proposed to estimate the number of the precursors (oxygen vacancies) from the E1' center intensity. The number of oxygen vacancies in quartz was found to have positive correlation with the crystallization age. Using this feature, studies were quite successful in aeolian dust. It was shown that the sources of aeolian dust deposited in northern part of Japanese Islands were different between in MIS1 and MIS 2. In combination with crystallinity index, the contributions of the dust components from three origins were quantitatively obtained. After these, the provenance studies on river sediments have started where the impurity centers in quartz were employed, which are the Al center, the Ti centers, and the Ge centers. Sediments of Kizu River, Mie to Nara prefectures in Central Japan are most extensively studied. Firstly, it was shown that each of possible sources of granitic quartz around the reaches has respective characteristics in the number of oxygen vacancies and the signal intensities of impurity centers. Secondary, by the artificial mixing experiments, the impurity signal intensities have the values consistent with the mixing ratio of the two samples of quartz with different intensities. At river junctions, the mixing ratios were calculated from the ESR signals. At some locations, the mixing ratio values obtained from one signal were consistent with the ones from another signal while at some locations they were not. The latter inconsistent results would indicate that the river sediments are inhomogeneous and complicated. Several results will be presented showing the source to sink changes in the ESR signal intensities along with the river. The signals are basically consistent with the possible sources in the river beds having the variation due to the inflow of the tributaries.

Ring-Opening Polymerization of Cyclic Hemiacetal Esters for the Preparation of Hydrolytically and Thermally Degradable Polymers

NASA Astrophysics Data System (ADS)

Neitzel, Angelika Susanne Elisabeth

During the course of tokamak operation, material is routinely eroded from plasma facing components and transported to other regions of the machine. This net-reshaping process will lead to many challenges in a high duty cycle magnetic fusion reactor, and is also highly relevant to the wall conditioning process in current experiments. Proper modeling of this mechanism requires a global treatment of the entire tokamak, and integration of tightly coupled plasma and surface processes. This thesis focuses on extending and applying the WallDYN mixed-material migration code [1] [2], which couples local erosion and deposition processes with plasma impurity transport in a non-iterative, self-consistent manner that maintains overall material balance. NSTX-U operated in 2016 with carbon PFCs, periodically conditioned with boron-containing films to suppress oxygen impurities. However, oxygen levels tended to return to a pre-conditioned state following repeated plasma exposure, and this occurred on a faster time scale when conditioning with less boron. This C/B/O migration is interpretively modeled with WallDYN, which successfully reproduces observed trends in oxygen evolution. A new model for spatially inhomogenous mixed material films has been developed for WallDYN, which allows for the differentiation between conditioning films of varying thicknesses. A boron coverage model for the NSTX-U glow discharge boronization process is also developed. These new capabilities improve WallDYN agreement with observed NSTX-U spectroscopic data by at least a factor of 2. As part of the integrated model, plasma backgrounds representing NSTX-U H-modes and L-modes are calculated using OSM-EIRENE, constrained by a combination of NSTX-U data and NSTX SOLPS calculations. The effect of modifying the assumed parallel SOL profile is examined, with the result that inner divertor-directed flows turn the outer divertor from a region of net boron deposition to one of net boron erosion. Plasma impurity transport calculations are carried out with DIVIMP, and mixed-material sputtering calculations are carried out for a range of possible surfaces with SDTRIMSP. WallDYN modeling of C/Li/O migration in NSTX is presented, utilizing OSM-EIRENE calculations of lithiated NSTX plasmas. An adatom model of temperature-enhanced sputtering has been added to WallDYN, and the effect of various surface temperature scenarios is examined. A sensitivity study of surface binding energies used in WallDYN sputtering calculations is carried out, finding that mixed material effects become dominant when the system contains both tightly- and weakly- bound elements (such as C and Li).

Impurity bound states in mesoscopic topological superconducting loops

NASA Astrophysics Data System (ADS)

Jin, Yan-Yan; Zha, Guo-Qiao; Zhou, Shi-Ping

2018-06-01

We study numerically the effect induced by magnetic impurities in topological s-wave superconducting loops with spin-orbit interaction based on spin-generalized Bogoliubov-de Gennes equations. In the case of a single magnetic impurity, it is found that the midgap bound states can cross the Fermi level at an appropriate impurity strength and the circulating spin current jumps at the crossing point. The evolution of the zero-energy mode can be effectively tuned by the located site of a single magnetic impurity. For the effect of many magnetic impurities, two independent midway or edge impurities cannot lead to the overlap of zero modes. The multiple zero-energy modes can be effectively realized by embedding a single Josephson junction with impurity scattering into the system, and the spin current displays oscillatory feature with increasing the layer thickness.

The phase state at high temperatures in the MOX-SiO 2 system

NASA Astrophysics Data System (ADS)

Nakamichi, S.; Kato, M.; Sunaoshi, T.; Uchida, T.; Morimoto, K.; Kashimura, M.; Kihara, Y.

2009-06-01

Influence of impurity Si on microstructure in a plutonium and uranium mixed oxide (MOX), which is used for fast breeder reactor fuel, was investigated, and phase state in 25% SiO 2 - (U 0.7Pu 0.3)O 2 was observed as a function of oxygen chemical potential. Compounds composed of Pu and Si with other elements were observed at grain boundaries of the MOX parent phase in the specimens after annealing. These compounds were not observed in the grain interior and the MOX phase was not affected significantly by impurity Si. It was found that the compounds tended to form more observably with decreasing O/M ratio and with increasing annealing temperatures.

Kinetic Monte Carlo simulations of fluorine and vacancies concentration at the CeO2(111) surface

NASA Astrophysics Data System (ADS)

Mattiello, S.; Kolling, S.; Heiliger, C.

2017-09-01

Recently, a new identification of the experimental depressions of scanning tunnelling microscopy images on the {{CeO}}2(111) surface as fluorine impurities has been proposed in Kullgren et al (2014 Phys. Rev. Lett. 112 156102). In particular, the high immobility of the depressions seems to be in contradiction with the low diffusion barrier for the oxygen vacancies. Consequently, the oxygen vacancies concentration has to disappear. The first aim of this paper is to confirm dynamically the recent interpretation of the experimental finding. For this purpose, we investigate the competition between fluorine and oxygen vacancies using two dimensional kinetic Monte Carlo simulations (kMC) as compared to an appropriate Langmuir model. We calculate the concentration of the vacancies and of the fluorine for the surface (111) of {{CeO}}2 for a UHV condition as a function of the fluorine-oxygen mixture in the gas phase as well as of the binding energies of fluorine and oxygen. We found that at a temperature of T=573 {{K}}, at which the experimental measurements were conducted, vacancies cannot exist. This confirms the possibility of fluorine impurities in Kullgren et al (2014 Phys. Rev. Lett. 112 156102). The second aim of the present paper is to perform a first dynamical estimation of the fluorine binding energy value {E}{Fl} that allows one to describe the experimental data in Pieper et al (2012 Phys. Chem. Chem. Phys. 14 15361). Using 2D-kMC simulations, we found {E}{Fl}\\in [-5.53,-5.27] {eV} which can be used for comparison to density functional theory calculations in further works.

Material Surface Characteristics and Plasma Performance in the Lithium Tokamak Experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lucia, Matthew James

The performance of a tokamak plasma and the characteristics of the surrounding plasma facing component (PFC) material surfaces strongly influence each other. Despite this relationship, tokamak plasma physics has historically been studied more thoroughly than PFC surface physics. The disparity is particularly evident in lithium PFC research: decades of experiments have examined the effect of lithium PFCs on plasma performance, but the understanding of the lithium surface itself is much less complete. This latter information is critical to identifying the mechanisms by which lithium PFCs affect plasma performance. This research focused on such plasma-surface interactions in the Lithium Tokamak Experimentmore » (LTX), a spherical torus designed to accommodate solid or liquid lithium as the primary PFC. Surface analysis was accomplished via the novel Materials Analysis and Particle Probe (MAPP) diagnostic system. In a series of experiments on LTX, the MAPP x-ray photoelectron spectroscopy (XPS) and thermal desorption spectroscopy (TDS) capabilities were used for in vacuo interrogation of PFC samples. This represented the first application of XPS and TDS for in situ surface analysis of tokamak PFCs. Surface analysis indicated that the thin (d ~ 100nm) evaporative lithium PFC coatings in LTX were converted to Li2O due to oxidizing agents in both the residual vacuum and the PFC substrate. Conversion was rapid and nearly independent of PFC temperature, forming a majority Li2O surface within minutes and an entirely Li2O surface within hours. However, Li2O PFCs were still capable of retaining hydrogen and sequestering impurities until the Li2O was further oxidized to LiOH, a process that took weeks. For hydrogen retention, Li2O PFCs retained H+ from LTX plasma discharges, but no LiH formation was observed. Instead, results implied that H+ was only weakly-bound, such that it almost completely outgassed as H2 within minutes. For impurity sequestration, LTX plasma performance—ascertained from plasma current and density measurements—progressively improved as plasma carbon and oxygen impurity levels fell. This was true for PFC conditioning by vacuum baking and argon glow discharge cleaning, as well as by lithium evaporation. Some evidence suggested that impurity sequestration was more important than hydrogen retention in enhancing LTX plasma performance. In contrast with expectations for lithium PFCs, heating the Li2O PFCs in LTX caused increased plasma impurity levels that tended to reduce plasma performance.« less

Neutron Radiation Characteristics of Plutonium Dioxide Fuel

NASA Technical Reports Server (NTRS)

Taherzadeh, M.

1972-01-01

The major sources of neutrons from plutonium dioxide nuclear fuel are considered in detail. These sources include spontaneous fission of several of the Pu isotopes, reactions with low Z impurities in the fuel, and reactions with O-18. For spontaneous fission neutrons a value of (1.95 plus or minus 0.07) X 1,000 n/s/q PuO2 is obtained. The neutron yield from (alpha, neutron) reactions with oxygen is calculated by integrating the reaction rate equation over all alpha particle energies and all center-of-mass angles. The results indicate a neutron emission rate of (1.42 plus or minus 0.32) X 10,000 n/s/q PuO2. The neutron yield from (alpha, neutron) reactions with low Z impurities in the fuel is presented in tabular form for one part per million of each impurity. The total neutron flux emitted from a particular fuel geometry is estimated by adding the neutron yield due to the induced fission to the other neutron sources.

Preparation of special purity Ge - S - I and Ge - Se - I glasses

NASA Astrophysics Data System (ADS)

Velmuzhov, A. P.; Sukhanov, M. V.; Shiryaev, V. S.; Kotereva, T. V.; Snopatin, G. E.; Churbanov, M. F.

2017-05-01

The paper considers the new approaches for the production of special pure Ge - S - I and Ge - Se - I glasses via the germanium(IV) iodide, germanium(II) sulfide, as well as the Ge2S3, Ge2S3I2 and Ge2Se3I2 glassy alloys. The glass samples containing 0.03-0.17 ppm(wt) hydrogen impurity in the form of SH-group, 0.04-0.15 ppm(wt) hydrogen impurity in the form of SeH-group, and 0.5-7.8 ppm(wt) oxygen impurity in the form of Ge-O were produced. Using a crucible technique, the single-index [GeSe4]95I5 glass fibers of 300-400 μm diameter were drawn. The minimum optical losses in the best fiber were 1.7 dB/m at a wavelength of 5.5 μm; the background optical losses were within 2-3 dB/m in the spectral range of 2.5-8 μm.

75 FR 44917 - Castor Oil, Ethoxylated, Dioleate; Tolerance Exemption

Federal Register 2010, 2011, 2012, 2013, 2014

2010-07-30

... of pesticide use in residential settings. If EPA is able to determine that a finite tolerance is not... of its composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed in...

75 FR 40751 - Castor Oil, Ethoxylated, Oleate; Tolerance Exemption

Federal Register 2010, 2011, 2012, 2013, 2014

2010-07-14

... a finite tolerance is not necessary to ensure that there is a reasonable certainty that no harm will... contain as an integral part of its composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other...

78 FR 20032 - Styrene-Ethylene-Propylene Block Copolymer; Tolerance Exemption

Federal Register 2010, 2011, 2012, 2013, 2014

2013-04-03

... of pesticide use in residential settings. If EPA is able to determine that a finite tolerance is not... integral part of its composition, the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed...

76 FR 77709 - Butyl acrylate-methacrylic acid-styrene polymer; Tolerance Exemption

Federal Register 2010, 2011, 2012, 2013, 2014

2011-12-14

... result of pesticide use in residential settings. If EPA is able to determine that a finite tolerance is... integral part of its composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed...

Chemical vapor deposition of fluorine-doped zinc oxide

DOEpatents

Gordon, Roy G.; Kramer, Keith; Liang, Haifan

2000-06-06

Fims of fluorine-doped zinc oxide are deposited from vaporized precursor compounds comprising a chelate of a dialkylzinc, such as an amine chelate, an oxygen source, and a fluorine source. The coatings are highly electrically conductive, transparent to visible light, reflective to infrared radiation, absorbing to ultraviolet light, and free of carbon impurity.

Electrical resistivity of liquid iron with high concentration of light element impurities

NASA Astrophysics Data System (ADS)

Wagle, F.; Steinle-Neumann, G.

2017-12-01

The Earth's outer core mainly consists of liquid iron, enriched with several weight percent of lighter elements, such as silicon, oxygen, sulfur or carbon. Electrical resistivities of alloys of this type determine the stability of the geodynamo. Both computational and experimental results show that resistivites of Fe-based alloys deviate significantly from values of pure Fe. Using optical conductivity values computed with the Kubo-Greenwood formalism for DFT-based molecular dynamics results, we analyze the high-P and T behavior of resitivities for Fe-alloys containing various concentrations of sulfur, oxygen and silicon. As the electron mean free path length in amorphous and liquid material becomes comparable to interatomic distances at high P and T, electron scattering is expected to be dominated by the short-range order, rather than T-dependent vibrational contributions, and we describe such correlations in our results. In analogy to macroscopic porous media, we further show that resistivity of a liquid metal-nonmetal alloy is determined to first order by the resistivity of the metallic matrix and the volume fraction of non-metallic impurities.

Impact of substrate off-angle on the m-plane GaN Schottky diodes

NASA Astrophysics Data System (ADS)

Yamada, Hisashi; Chonan, Hiroshi; Takahashi, Tokio; Shimizu, Mitsuaki

2018-04-01

We investigated the effects of the substrate off-angle on the m-plane GaN Schottky diodes. GaN epitaxial layers were grown by metal-organic chemical vapor deposition on m-plane GaN substrates having an off-angle of 0.1, 1.1, 1.7, or 5.1° toward [000\\bar{1}]. The surface of the GaN epitaxial layers on the 0.1°-off substrate consisted of pyramidal hillocks and contained oxygen (>1017 cm-3) and carbon (>1016 cm-3) impurities. The residual carbon and oxygen impurities decreased to <1016 cm-3 when the off-angle of the m-plane GaN substrate was increased. The leakage current of the 0.1°-off m-plane GaN Schottky diodes originated from the +c facet of the pyramidal hillocks. The leakage current was efficiently suppressed through the use of an off-angle that was observed to be greater than 1.1°. The off-angle of the m-plane GaN substrate is critical in obtaining high-performance Schottky diodes.

The Effect of Potassium Impurities Deliberately Introduced into Activated Carbon Cathodes on the Performance of Lithium-Oxygen Batteries

DOE PAGES

Zhai, Dengyun; Lau, Kah Chun; Wang, Hsien-Hau; ...

2015-12-02

Rechargeable lithium-air (Li-O 2) batteries have drawn much interest owing to their high energy density. We report on the effect of deliberately introducing potassium impurities into the cathode material on the electrochemical performance of a Li-O 2 battery. Small amounts of potassium introduced into the activated carbon (AC) cathode material in the synthesis process are found to have a dramatic effect on the performance of the Li-O 2 cell. An increased amount of potassium significantly increases capacity, cycle life, and round-trip efficiency. This improved performance is probably due to a larger amount of LiO 2 in the discharge product, whichmore » is a mixture of LiO 2 and Li 2O 2, resulting from the increase in the amount of potassium present. No substantial correlation with porosity or surface area in an AC cathode is found. Lastly, experimental and computational studies indicate that potassium can act as an oxygen reduction catalyst, which can account for the dependence of performance on the amount of potassium.« less

Research on rechargeable oxygen electrodes.

NASA Technical Reports Server (NTRS)

Giner, J.; Holleck, G.; Malachesky, P. A.

1970-01-01

A research program is described which consisted of studying the effects of electrode cycling in very pure KOH solutions, with and without controlled additions of impurities, on oxide formation, oxygen evolution kinetics, oxygen reduction kinetics (including hydrogen peroxide formation), and changes in electrode structure. Bright platinum, platinized platinum, and Teflon-bonded platinum black electrodes were studied. Three main problem areas are identified: the buildup of a refractory anodic layer on prolonged cycling, which leads to a degradation of performance; the dissolution and subsequent deposition of dendritic platinum in the separator, leading to short-circuit ing and loss of electrocatalyst; and the disruptive effect of bubbling during gas evolution on charge. Each of these problem areas is analyzed, and remedial solutions are proposed.

Crystal field parameters and energy levels scheme of trivalent chromium doped BSO

NASA Astrophysics Data System (ADS)

Petkova, P.; Andreici, E.-L.; Avram, N. M.

2014-11-01

The aim of this paper is to give an analysis of crystal field parameters and energy levels schemes for the above doped material, in order to give a reliable explanation for experimental data. The crystal field parameters have been modeled in the frame of Exchange Charge Model (ECM) of the crystal field theory, taken into account the geometry of systems, with actually site symmetry of the impurity ions. The effect of the charges of the ligands and covalence bonding between chromium cation and oxygen anions, in the cluster approach, also were taken into account. With the obtained values of the crystal field parameters we simulated the scheme of energy levels of chromium ions by diagonalizing the matrix of the Hamiltonian of the doped crystal. The obtained energy levels and estimated Racah parameters B and C were compared with the experimental spectroscopic data and discussed. Comparison with experiment shows that the results are quite satisfactory which justify the model and simulation scheme used for the title system.

Crystal field parameters and energy levels scheme of trivalent chromium doped BSO

DOE Office of Scientific and Technical Information (OSTI.GOV)

Petkova, P.; Andreici, E.-L.; Avram, N. M., E-mail: n1m2marva@yahoo.com

The aim of this paper is to give an analysis of crystal field parameters and energy levels schemes for the above doped material, in order to give a reliable explanation for experimental data. The crystal field parameters have been modeled in the frame of Exchange Charge Model (ECM) of the crystal field theory, taken into account the geometry of systems, with actually site symmetry of the impurity ions. The effect of the charges of the ligands and covalence bonding between chromium cation and oxygen anions, in the cluster approach, also were taken into account. With the obtained values of themore » crystal field parameters we simulated the scheme of energy levels of chromium ions by diagonalizing the matrix of the Hamiltonian of the doped crystal. The obtained energy levels and estimated Racah parameters B and C were compared with the experimental spectroscopic data and discussed. Comparison with experiment shows that the results are quite satisfactory which justify the model and simulation scheme used for the title system.« less

Native point defects in MoS2 and their influences on optical properties by first principles calculations

NASA Astrophysics Data System (ADS)

Saha, Ashim Kumar; Yoshiya, Masato

2018-03-01

Stability of native point defect species and optical properties are quantitatively examined through first principles calculations in order to identify possible native point defect species in MoS2 and its influences on electronic structures and resultant optical properties. Possible native point defect species are identified as functions of thermodynamic environment and location of Fermi-level in MoS2. It is found that sulphur vacancies can be introduced more easily than other point defect species which will create impurity levels both in bandgap and in valence band. Additionally, antisite Mo and/or Mo vacancies can be created depending on chemical potential of sulphur, both of which will create impurity levels in bandgap and in valence band. Those impurity levels result in pronounced photon absorption in visible light region, though each of these point defects alone has limited impact on the optical properties unless their concentration remained low. Thus, attention must be paid when intentional impurity doping is made to MoS2 to avoid unwanted modification of optical properties of MoS2. Those impurity may enable further exploitation of photovoltaic energy conversion at longer wavelength.

Quantum interference on electron scattering in graphene by carbon impurities in underlying h -BN

NASA Astrophysics Data System (ADS)

Kaneko, Tomoaki; Koshino, Mikito; Saito, Riichiro

2017-03-01

Electronic structures and transport properties of graphene on h -BN with carbon impurities are investigated by first-principles calculation and the tight-binding model. We show that the coupling between the impurity level and the graphene's Dirac cone sensitively depends on the impurity position, and in particular, it nearly vanishes when the impurity is located right below the center of the six membered ring of graphene. The Bloch phase factor at the Brillouin zone edge plays a decisive role in the cancellation of the hopping integrals. The impurity position dependence on the electronic structures of graphene on h -BN is investigated by the first-principles calculation, and its qualitative feature is well explained by a tight-binding model with graphene and a single impurity site. We also propose a simple one-dimensional chain-impurity model to analytically describe the role of the quantum interference in the position-dependent coupling.

The effect of secondary impurities on solar cell performance

NASA Technical Reports Server (NTRS)

Hill, D. E.; Gutsche, H. W.; Wang, M. S.; Gupta, K. P.; Tucker, W. F.; Dowdy, J. D.; Crepin, R. J.

1976-01-01

Czochralski and float zone sigle crystals of silicon were doped with the primary impurities B or P so that a resistivity of 0.5 ohm cm resulted, and in addition doped with certain secondary impurities including Al, C, Cr, Cu, Fe, Mg, Mn, Na, Ni, O, Ti, V, and Zr. The actual presence of these impurities was confirmed by analysis of the crystals. Solar cell performance was evaluated and found to be degraded most significantly by Ti, V, and Zr and to some extent by most of the secondary impurities considered. These results are of significance to the low cost silicon program, since any such process would have to yield at least tolerable levels of these impurities.

Oxygen related recombination defects in Ta{sub 3}N{sub 5} water splitting photoanode

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fu, Gao; Yu, Tao, E-mail: yscfei@nju.edu.cn, E-mail: yutao@nju.edu.cn; Zou, Zhigang

2015-10-26

A key route to improving the performance of Ta{sub 3}N{sub 5} photoelectrochemical film devices in solar driving water splitting to hydrogen is to understand the nature of the serious recombination of photo-generated carriers. Here, by using the temperature-dependent photoluminescence (PL) spectrum, we confirmed that for the Ta{sub 3}N{sub 5} films prepared by nitriding Ta{sub 2}O{sub 5} precursor, one PL peak at 561 nm originates from deep-level defects recombination of the oxygen-enriched Ta{sub 3}N{sub 5} phases, and another one at 580 nm can be assigned to band recombination of Ta{sub 3}N{sub 5} itself. Both of the two bulk recombination processes may decrease themore » photoelectrochemical performance of Ta{sub 3}N{sub 5}. It was difficult to remove the oxygen-enriched impurities in Ta{sub 3}N{sub 5} films by increasing the nitriding temperatures due to their high thermodynamically stability. In addition, a broadening PL peak between 600 and 850 nm resulting from oxygen related surface defects was observed by the low-temperature PL measurement, which may induce the surface recombination of photo-generated carriers and can be removed by increasing the nitridation temperature. Our results provided direct experimental evidence to understand the effect of oxygen-related crystal defects in Ta{sub 3}N{sub 5} films on its photoelectric performance.« less

Nanoscopic analysis of oxygen segregation at tilt boundaries in silicon ingots using atom probe tomography combined with TEM and ab initio calculations.

PubMed

Ohno, Y; Inoue, K; Fujiwara, K; Kutsukake, K; Deura, M; Yonenaga, I; Ebisawa, N; Shimizu, Y; Inoue, K; Nagai, Y; Yoshida, H; Takeda, S; Tanaka, S; Kohyama, M

2017-12-01

We have developed an analytical method to determine the segregation levels on the same tilt boundaries (TBs) at the same nanoscopic location by a joint use of atom probe tomography and scanning transmission electron microscopy, and discussed the mechanism of oxygen segregation at TBs in silicon ingots in terms of bond distortions around the TBs. The three-dimensional distribution of oxygen atoms was determined at the typical small- and large-angle TBs by atom probe tomography with a low impurity detection limit (0.01 at.% on a TB plane) simultaneously with high spatial resolution (about 0.4 nm). The three-dimensional distribution was correlated with the atomic stress around the TBs; the stress at large-angle TBs was estimated by ab initio calculations based on atomic resolution scanning transmission electron microscopy data and that at small-angle TBs were calculated with the elastic theory based on dark-field transmission electron microscopy data. Oxygen atoms would segregate at bond-centred sites under tensile stress above about 2 GPa, so as to attain a more stable bonding network by reducing the local stress. The number of oxygen atoms segregating in a unit TB area N GB (in atoms nm -2 ) was determined to be proportional to both the number of the atomic sites under tensile stress in a unit TB area n bc and the average concentration of oxygen atoms around the TB [O i ] (in at.%) with N GB ∼ 50 n bc [O i ]. © 2017 The Authors Journal of Microscopy © 2017 Royal Microscopical Society.

Probing the effects of defects on ferroelectricity in ferroelectric thin films

NASA Astrophysics Data System (ADS)

Zhu, Lin

Ferroelectric materials have been intensively studied due to their interesting properties such as piezoelectricity, ferroelectricity including spontaneous polarization, remnant polarization, hysteresis loop, and etc. In this study, effects of defects, thickness, and temperature on ferroelectric stability, hysteresis loop, and phase transition in ferroelectric thin films have been investigated using molecular dynamics simulations with first-principles effective Hamiltonian. Various types of defects are considered including oxygen vacancy, hydrogen contamination, and dead layer. We first study the effects of oxygen vacancy on ferroelectricity in PbTiO3 (PTO) thin films. An oxygen vacancy has been modeled as a +2q charged point defect which generates local strain and electrostatic fields. Atomic displacements induced by an oxygen vacancy were obtained by first-principles calculations and the corresponding strain field was fitted with elastic continuum model of a point defect. The obtained local strain and electrostatic fields are the inputs to the molecular dynamics (MD) simulations. We limited the oxygen vacancies in the interfacial layers between the film and electrodes. Oxygen vacancies reduce the spontaneous polarization and significantly increase the critical thickness below which the spontaneous polarization disappears. With the presence of oxygen vacancy only at one interface layer, PTO film exhibits asymmetric hysteresis loop which is consistent with experimental observations about the imprint effect. In the heating-up and cooling-down processes, oxygen vacancies weaken the phase transitions, but contribute tension along the thickness direction at high temperature. First-principles calculations are performed to determine the possible position, formation energy, and mobility of the interstitial hydrogen atom, and the calculated results are used as inputs to MD simulations in a large system. The hydrogen atom is able to move within one unit cell with small energy barriers. The energy difference between a hydrogen contaminated PTO and a pure PTO is considered as an energy penalty term induced by hydrogen contamination. Then, the effective Hamiltonian with the energy penalty is employed in MD simulations to investigate the effects of hydrogen contamination on the ferroelectric responses of PTO films. The hysteresis loops are presented and analyzed for PTO films with various concentrations of hydrogen impurities and thicknesses. Hydrogen contamination reduces the remnant polarization, especially for thin films. As the concentration of hydrogen impurities increases, the critical thickness increases. By analyzing the vertical cross section snapshots, it has been found that the hydrogen impurities near interfaces affect the polarization throughout the entire PTO film. To study the effect of the dead layer (depolarization field), the soft modes in the top and bottom layers are constrained to be zero, which gives rise to the reduced polarization and increased critical thickness. Negative capacitance is a new and hot topic, which was recently observed by experiment. It is a transient effect that correlated with depolarization field. Some preliminary results and application of negative capacitance are discussed.

Elemental Impurities in Pharmaceutical Excipients.

PubMed

Li, Gang; Schoneker, Dave; Ulman, Katherine L; Sturm, Jason J; Thackery, Lisa M; Kauffman, John F

2015-12-01

Control of elemental impurities in pharmaceutical materials is currently undergoing a transition from control based on concentrations in components of drug products to control based on permitted daily exposures in drug products. Within the pharmaceutical community, there is uncertainty regarding the impact of these changes on manufactures of drug products. This uncertainty is fueled in part by a lack of publically available information on elemental impurity levels in common pharmaceutical excipients. This paper summarizes a recent survey of elemental impurity levels in common pharmaceutical excipients as well as some drug substances. A widely applicable analytical procedure was developed and was shown to be suitable for analysis of elements that are subject to United States Pharmacopoeia Chapter <232> and International Conference on Harmonization's Q3D Guideline on Elemental Impurities. The procedure utilizes microwave-assisted digestion of pharmaceutical materials and inductively coupled plasma mass spectrometry for quantitative analysis of these elements. The procedure was applied to 190 samples from 31 different excipients and 15 samples from eight drug substances provided through the International Pharmaceutical Excipient Council of the Americas. The results of the survey indicate that, for the materials included in the study, relatively low levels of elemental impurities are present. © 2015 The Authors. Journal of Pharmaceutical Sciences published by Wiley Periodicals, Inc. and the American Pharmacists Association.

Analytical advances in pharmaceutical impurity profiling.

PubMed

Holm, René; Elder, David P

2016-05-25

Impurities will be present in all drug substances and drug products, i.e. nothing is 100% pure if one looks in enough depth. The current regulatory guidance on impurities accepts this, and for drug products with a dose of less than 2g/day identification of impurities is set at 0.1% levels and above (ICH Q3B(R2), 2006). For some impurities, this is a simple undertaking as generally available analytical techniques can address the prevailing analytical challenges; whereas, for others this may be much more challenging requiring more sophisticated analytical approaches. The present review provides an insight into current development of analytical techniques to investigate and quantify impurities in drug substances and drug products providing discussion of progress particular within the field of chromatography to ensure separation of and quantification of those related impurities. Further, a section is devoted to the identification of classical impurities, but in addition, inorganic (metal residues) and solid state impurities are also discussed. Risk control strategies for pharmaceutical impurities aligned with several of the ICH guidelines, are also discussed. Copyright © 2015 Elsevier B.V. All rights reserved.

Method for detecting trace impurities in gases

DOEpatents

Freund, Samuel M.; Maier, II, William B.; Holland, Redus F.; Beattie, Willard H.

1981-01-01

A technique for considerably improving the sensitivity and specificity of infrared spectrometry as applied to quantitative determination of trace impurities in various carrier or solvent gases is presented. A gas to be examined for impurities is liquefied and infrared absorption spectra of the liquid are obtained. Spectral simplification and number densities of impurities in the optical path are substantially higher than are obtainable in similar gas-phase analyses. Carbon dioxide impurity (.about.2 ppm) present in commercial Xe and ppm levels of Freon 12 and vinyl chloride added to liquefied air are used to illustrate the method.

Method for detecting trace impurities in gases

DOEpatents

Freund, S.M.; Maier, W.B. II; Holland, R.F.; Beattie, W.H.

A technique for considerably improving the sensitivity and specificity of infrared spectrometry as applied to quantitative determination of trace impurities in various carrier or solvent gases is presented. A gas to be examined for impurities is liquefied and infrared absorption spectra of the liquid are obtained. Spectral simplification and number densities of impurities in the optical path are substantially higher than are obtainable in similar gas-phase analyses. Carbon dioxide impurity (approx. 2 ppM) present in commercial Xe and ppM levels of Freon 12 and vinyl chloride added to liquefied air are used to illustrate the method.

Classical impurities and boundary Majorana zero modes in quantum chains

NASA Astrophysics Data System (ADS)

Müller, Markus; Nersesyan, Alexander A.

2016-09-01

We study the response of classical impurities in quantum Ising chains. The Z2 degeneracy they entail renders the existence of two decoupled Majorana modes at zero energy, an exact property of a finite system at arbitrary values of its bulk parameters. We trace the evolution of these modes across the transition from the disordered phase to the ordered one and analyze the concomitant qualitative changes of local magnetic properties of an isolated impurity. In the disordered phase, the two ground states differ only close to the impurity, and they are related by the action of an explicitly constructed quasi-local operator. In this phase the local transverse spin susceptibility follows a Curie law. The critical response of a boundary impurity is logarithmically divergent and maps to the two-channel Kondo problem, while it saturates for critical bulk impurities, as well as in the ordered phase. The results for the Ising chain translate to the related problem of a resonant level coupled to a 1d p-wave superconductor or a Peierls chain, whereby the magnetic order is mapped to topological order. We find that the topological phase always exhibits a continuous impurity response to local fields as a result of the level repulsion of local levels from the boundary Majorana zero mode. In contrast, the disordered phase generically features a discontinuous magnetization or charging response. This difference constitutes a general thermodynamic fingerprint of topological order in phases with a bulk gap.

Isolation, structural determination, synthesis and quantitative determination of impurities in Intron-A, leached from a silicone tubing.

PubMed

Chan, Tze-Ming; Pramanik, Birendra; Aslanian, Robert; Gullo, Vincent; Patel, Mahesh; Cronin, Bart; Boyce, Chris; McCormick, Kevin; Berlin, Mike; Zhu, Xiaohong; Buevich, Alexei; Heimark, Larry; Bartner, Peter; Chen, Guodong; Pu, Haiyan; Hegde, Vinod

2009-02-20

Investigation of unexpected levels of impurities in Intron product has revealed the presence of low levels of impurities leached from the silicone tubing (Rehau RAU-SIK) on the Bosch filling line. In order to investigate the effect of these compounds (1a, 1b and 2) on humans, they were isolated identified and synthesized. They were extracted from the tubing by stirring in Intron placebo at room temperature for 72 h and were enriched on a reverse phase CHP-20P column, eluting with gradient aqueous ACN and were separated by HPLC. Structural elucidation of 1a, 1b and 2 by MS and NMR studies demonstrated them to be halogenated biphenyl carboxylic acids. The structures were confirmed by independent synthesis. Levels of extractable impurities in first filled vials of actual production are estimated to be in the range of 0.01-0.55 microg/vial for each leached impurity. Potential toxicity of these extractables does not represent a risk for patients under the conditions of clinical use.

Effect of atomic disorder on the magnetic phase separation.

PubMed

Groshev, A G; Arzhnikov, A K

2018-05-10

The effect of disorder on the magnetic phase separation between the antiferromagnetic and incommensurate helical [Formula: see text] and [Formula: see text] phases is investigated. The study is based on the quasi-two-dimensional single-band Hubbard model in the presence of atomic disorder (the [Formula: see text] Anderson-Hubbard model). A model of binary alloy disorder is considered, in which the disorder is determined by the difference in energy between the host and impurity atomic levels at a fixed impurity concentration. The problem is solved within the theory of functional integration in static approximation. Magnetic phase diagrams are obtained as functions of the temperature, the number of electrons and impurity concentration with allowance for phase separation. It is shown that for the model parameters chosen, the disorder caused by impurities whose atomic-level energy is greater than that of the host atomic levels, leads to qualitative changes in the phase diagram of the impurity-free system. In the opposite case, only quantitative changes occur. The peculiarities of the effect of disorder on the phase separation regions of the quasi-two-dimensional Hubbard model are discussed.

Effect of atomic disorder on the magnetic phase separation

NASA Astrophysics Data System (ADS)

Groshev, A. G.; Arzhnikov, A. K.

2018-05-01

The effect of disorder on the magnetic phase separation between the antiferromagnetic and incommensurate helical and phases is investigated. The study is based on the quasi-two-dimensional single-band Hubbard model in the presence of atomic disorder (the Anderson–Hubbard model). A model of binary alloy disorder is considered, in which the disorder is determined by the difference in energy between the host and impurity atomic levels at a fixed impurity concentration. The problem is solved within the theory of functional integration in static approximation. Magnetic phase diagrams are obtained as functions of the temperature, the number of electrons and impurity concentration with allowance for phase separation. It is shown that for the model parameters chosen, the disorder caused by impurities whose atomic-level energy is greater than that of the host atomic levels, leads to qualitative changes in the phase diagram of the impurity-free system. In the opposite case, only quantitative changes occur. The peculiarities of the effect of disorder on the phase separation regions of the quasi-two-dimensional Hubbard model are discussed.

Numerical study of the Columbia high-beta device: Torus-II

DOE Office of Scientific and Technical Information (OSTI.GOV)

Izzo, R.

1981-01-01

The ionization, heating and subsequent long-time-scale behavior of the helium plasma in the Columbia fusion device, Torus-II, is studied. The purpose of this work is to perform numerical simulations while maintaining a high level of interaction with experimentalists. The device is operated as a toroidal z-pinch to prepare the gas for heating. This ionization of helium is studied using a zero-dimensional, two-fluid code. It is essentially an energy balance calculation that follows the development of the various charge states of the helium and any impurities (primarily silicon and oxygen) that are present. The code is an atomic physics model ofmore » Torus-II. In addition to ionization, we include three-body and radiative recombination processes.« less

Tunneling spectroscopy of a phosphorus impurity atom on the Ge(111)-(2 × 1) surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Savinov, S. V.; Oreshkin, A. I., E-mail: oreshkin@spmlab.phys.msu.su, E-mail: oreshkin@spmlab.ru; Oreshkin, S. I.

2015-06-15

We numerically model the Ge(111)-(2 × 1) surface electronic properties in the vicinity of a P donor impurity atom located near the surface. We find a notable increase in the surface local density of states (LDOS) around the surface dopant near the bottom of the empty surface state band π*, which we call a split state due to its limited spatial extent and energetic position inside the band gap. We show that despite the well-established bulk donor impurity energy level position at the very bottom of the conduction band, a surface donor impurity on the Ge(111)-(2 × 1) surface mightmore » produce an energy level below the Fermi energy, depending on the impurity atom local environment. It is demonstrated that the impurity located in subsurface atomic layers is visible in a scanning tunneling microscope (STM) experiment on the Ge(111)-(2 × 1) surface. The quasi-1D character of the impurity image, observed in STM experiments, is confirmed by our computer simulations with a note that a few π-bonded dimer rows may be affected by the presence of the impurity atom. We elaborate a model that allows classifying atoms on the experimental low-temperature STM image. We show the presence of spatial oscillations of the LDOS by the density-functional theory method.« less

An aging effect and its origin in GdBCO thin films

NASA Astrophysics Data System (ADS)

Schlesier, K.; Huhtinen, H.; Granroth, S.; Paturi, P.

2010-06-01

An aging effect investigation was made for GdBa2Cu3O7 (GdBCO) thin films grown on SrTiO3 (001) substrates with pulsed laser deposition (PLD) method from nanograined targets. The films were cut into two pieces where one piece was coated with gold cap layer while the other was left without coating. Both pieces were kept in ambient air during the half year measurement period. Magnetization measurements as well as phase purity, lattice parameter, oxygen effect and depth structure determination with x-ray diffraction (XRD) were made in one month interval. For structure and oxygen content, x-ray photoelectron spectroscopy measurements (XPS) were done in the beginning and in the end of the period. A reduction of the critical temperature and the critical current density, Jc, was found in the gold coated GdBCO film in ambient air in course of time. A smaller decrease of Jc was detected in uncoated GdBCO. No development of impurity phase, increase of a-orientation or reduction of the pinning structure was detected in uncoated GdBCO. However, a small development of impurity phase was found in gold coated GdBCO. The diminution of Tc and Jc is concluded to originate from oxygen release. No such a phenomenon was found in YBa2Cu3O7. We conclude that gold is not a proper cap layer at least for some applications.

Quasiparticle properties at microwave frequencies in the underdoped YBa2Cu3O7-δ thin films

NASA Astrophysics Data System (ADS)

Hsing, Lai

2004-03-01

Microstrip ring resonators with quality factor (Q) over 10^4 at temperature 5 K were fabricated using the double-side YBa_2Cu_3O_7-δ (YBCO) films deposited on LaAlO3 (LAO) substrates. By placing a narrow gap in the ring resonator, the original fundamental resonating mode (3.61 GHz) splits into two modes (1.80 GHz and 5.33 GHz) with distinct resonating frequencies. The samples allow us to determine the temperature and the frequency dependences of penetration depth and microwave conductivity for various underdoped-cuprates by using Drude formula and the modified two-fluid model. The natures of the order parameter of high-Tc superconductivity in the underdoped cases are shown to be of d-wave type in an exact manner. In particular, the Fermi-liquid correction factor α ^2 and the vertex correction factor β from the model, proposed by Wen and Lee, can be estimated that α ^2 is doping independent in the underdoped regime and β decreases as oxygen content is decreasing in our experiment data. All these results are independent of frequencies as well. The results reveal that the interaction between quasiparticles is insensitive dependence of the impurity concentrations due to oxygen deficiency on the CuO chain and the impurity potential for forward scattering approaches the same as back scattering with more oxygen deficiency.

Magnetic field effects on the local electronic structure near a single impurity in Graphene

NASA Astrophysics Data System (ADS)

Yang, Ling; Zhu, Jian-Xin; Tsai, Shan-Wen

2011-03-01

Impurities in graphene can have a significant effect on the local electronic structure of graphene when the Fermi level is near the Dirac point. We study the problem of an isolated impurity in a single layer graphene in the presence of a perpendicular magnetic field. We use a linearization approximation for the energy dispersion and employ a T-matrix formalism to calculate the Green's function. We investigate the effect of an external magnetic field on the Friedel oscillations and impurity-induced resonant states. Different types of impurities, such as vacancies, substitutional impurities, and adatoms, are also considered. LY and SWT acknowledge financial support from NSF(DMR-0847801)and from the UC Lab Fees Research Program.

Level Anticrossing of Impurity States in Semiconductor Nanocrystals

PubMed Central

Baimuratov, Anvar S.; Rukhlenko, Ivan D.; Turkov, Vadim K.; Ponomareva, Irina O.; Leonov, Mikhail Yu.; Perova, Tatiana S.; Berwick, Kevin; Baranov, Alexander V.; Fedorov, Anatoly V.

2014-01-01

The size dependence of the quantized energies of elementary excitations is an essential feature of quantum nanostructures, underlying most of their applications in science and technology. Here we report on a fundamental property of impurity states in semiconductor nanocrystals that appears to have been overlooked—the anticrossing of energy levels exhibiting different size dependencies. We show that this property is inherent to the energy spectra of charge carriers whose spatial motion is simultaneously affected by the Coulomb potential of the impurity ion and the confining potential of the nanocrystal. The coupling of impurity states, which leads to the anticrossing, can be induced by interactions with elementary excitations residing inside the nanocrystal or an external electromagnetic field. We formulate physical conditions that allow a straightforward interpretation of level anticrossings in the nanocrystal energy spectrum and an accurate estimation of the states' coupling strength. PMID:25369911

Chemical vapor deposition of Mo thin films from Mo(CO){sub 6}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, P.; Bond, J.; Westmore, T.

1995-12-01

Low levels of carbon and/or oxygen contamination in metallic thin films significantly alter the physical and chemical properties of these films often rendering them useless for any commercial applications. These impurities are often observed in films grown by a technique called metallorganic chemical vapor deposition (MOCVD). MOCVD films are grown by heating a substrate in the presence of a metallorganic precursor. We wish to identify the source(s) of contamination in films produced from the Group VIB metal hexacarbonyls, M(CO){sub 6}. Towards attaining this goal we have initiated studies on the elemental composition of thin films deposited by MOCVD using Mo(CO){submore » 6} as the precursor. The results obtained so far indicate that the level of contamination of the films partially depends on the deposition temperature. Our results will be compared to published work on films deposited by laser assisted CVD from Mo(CO){sub 6}.« less

Improvements to active material for VRLA batteries

NASA Astrophysics Data System (ADS)

Prengaman, R. David

In the past several years, there have been many developments in the materials for lead-acid batteries. Silver in grid alloys for high temperature climates in SLI batteries has increased the silver content of the recycled lead stream. Concern about silver and other contaminants in lead for the active material for VRLA batteries led to the initiation of a study by ALABC at CSIRO. The study evaluated the effects of many different impurities on the hydrogen and oxygen evolution currents in float service for flooded and VRLA batteries at different temperatures and potentials. The study results increased the understanding about the effects of various impurities in lead for use in active material, as well as possible performance and life improvements in VRLA batteries. Some elements thought to be detrimental have been found to be beneficial. Studies have now uncovered the effects of the beneficial elements as well as additives to both the positive and negative active material in increasing battery capacity, extending life and improving recharge. Glass separator materials have also been re-examined in light of the impurities study. Old glass compositions may be revived to give improved battery performance via compositional changes to the glass chemistry. This paper reviews these new developments and outline suggestions for improved battery performance based on unique impurities and additives.

78 FR 7275 - 2-Pyrrolidone, 1-Ethenyl-, Polymer With Ethenol; Tolerance Exemption

Federal Register 2010, 2011, 2012, 2013, 2014

2013-02-01

... result of pesticide use in residential settings. If EPA is able to determine that a finite tolerance is... integral part of its composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed...

78 FR 4792 - Epoxy Polymer; Exemption From the Requirement of a Tolerance

Federal Register 2010, 2011, 2012, 2013, 2014

2013-01-23

... a finite tolerance is not necessary to ensure that there is a reasonable certainty that no harm will... contain as an integral part of its composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other...

77 FR 65834 - Residues of Fatty Acids, Tall-Oil, Ethoxylated Propoxylated; Tolerance Exemption

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-31

... in residential settings. If EPA is able to determine that a finite tolerance is not necessary to... integral part of its composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed...

78 FR 55644 - Styrene, Copolymers with Acrylic Acid and/or Methacrylic Acid; Tolerance Exemption

Federal Register 2010, 2011, 2012, 2013, 2014

2013-09-11

... in residential settings. If EPA is able to determine that a finite tolerance is not necessary to... composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed in 40 CFR 723.250(d...

78 FR 6213 - Styrene-2-Ethylhexyl Acrylate Copolymer; Tolerance Exemption

Federal Register 2010, 2011, 2012, 2013, 2014

2013-01-30

.... If EPA is able to determine that a finite tolerance is not necessary to ensure that there is a... composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed in 40 CFR 723.250(d...

76 FR 69659 - Methacrylic Acid-Methyl Methacrylate-Polyethylene Glycol Monomethyl Ether Methacrylate Graft...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-11-09

... in residential settings. If EPA is able to determine that a finite tolerance is not necessary to... elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed in 40 CFR 723.250(d)(2)(ii). 4. The...

75 FR 4288 - Oxirane, 2-Methyl-, Polymer with Oxirane, Dimethyl Ether; Tolerance Exemption

Federal Register 2010, 2011, 2012, 2013, 2014

2010-01-27

... a finite tolerance is not necessary to ensure that there is a reasonable certainty that no harm will... composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed in 40 CFR 723.250(d...

78 FR 70878 - Octadecanoic Acid, 12-Hydroxy-, Homopolymer, Ester With 2-Methyloxirane Polymer With Oxirane...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-11-27

... a finite tolerance is not necessary to ensure that there is a reasonable certainty that no harm will... of its composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed in...

77 FR 65831 - Polymers; exemptions from the requirement of a tolerance.

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-31

... result of pesticide use in residential settings. If EPA is able to determine that a finite tolerance is... composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed in 40 CFR 723.250(d...

75 FR 52269 - Acetic Acid Ethenyl Ester, Polymer With Oxirane; Tolerance Exemption

Federal Register 2010, 2011, 2012, 2013, 2014

2010-08-25

... result of pesticide use in residential settings. If EPA is able to determine that a finite tolerance is... contain as an integral part of its composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other...

Development and Application of Novel Diagnostics for Arc-Jet Characterization

NASA Technical Reports Server (NTRS)

Hanson, R. K.

2002-01-01

This NASA-Ames University Consortium Project has focused on the design and demonstration of optical absorption sensors using tunable diode laser to target atomic copper impurities from electrode erosion in thc arc-heater metastable electronic excited states of molecular nitrogen, atomic argon, aid atomic oxygen in the arcjet plume. Accomplishments during this project include: 1. Design, construction, and assembly of optical access to the arc-heater gas flow. 2. Design of diode laser sensor for copper impurities in the arc-heater flow. 3 . Diode laser sensor design and test in laboratory plasmas for metastable Ar(3P), O(5S), N(4P), and N2(A). 4. Diode laser sensor demonstration measurements in the test cell to monitor species in the arc-jet plume.

Bibliography on contaminants and solubility of organic compounds in oxygen

NASA Technical Reports Server (NTRS)

Ordin, P. M. (Compiler)

1975-01-01

A compilation of a number of document citations is presented which contains information on contaminants in oxygen. Topics covered include contaminants and solubility of organic compounds in oxygen, reaction characteristics of organic compounds with oxygen, and sampling and detection limits of impurities. Each citation in the data bank contains many items of information about the document. Some of the items are title, author, abstract, corporate source, description of figures pertinent to hazards or safety, key references, and descriptors (keywords) by which the document can be retrieved. Each citation includes an evaluation of the technical contents as to being good/excellent, acceptable, or poor. The descriptors used to define the contents of the documents and subsequently used in the computerized search operations were developed for the cryogenic fluid safety by experts in the cryogenics field.

Detection of surface impurity phases in high T.sub.C superconductors using thermally stimulated luminescence

DOEpatents

Cooke, D. Wayne; Jahan, Muhammad S.

1989-01-01

Detection of surface impurity phases in high-temperature superconducting materials. Thermally stimulated luminescence has been found to occur in insulating impurity phases which commonly exist in high-temperature superconducting materials. The present invention is sensitive to impurity phases occurring at a level of less than 1% with a probe depth of about 1 .mu.m which is the region of interest for many superconductivity applications. Spectroscopic and spatial resolution of the emitted light from a sample permits identification and location of the impurity species. Absence of luminescence, and thus of insulating phases, can be correlated with low values of rf surface resistance.

Cryogenic Laser Calorimetry for Impurity Analysis

NASA Technical Reports Server (NTRS)

Swimm, R. T.

1985-01-01

The results of a one-year effort to determine the applicability of laser-calorimetric spectroscopy to the study of deep-level impurities in silicon are presented. Critical considerations for impurity analysis by laser-calorimetric spectroscopy are discussed, the design and performance of a cryogenic laser calorimeter is described, and measurements of background absorption in high-purity silicon are presented.

Fano-shaped impurity spectral density, electric-field-induced in-gap state, and local magnetic moment of an adatom on trilayer graphene

NASA Astrophysics Data System (ADS)

Zhang, Zu-Quan; Li, Shuai; Lü, Jing-Tao; Gao, Jin-Hua

2017-08-01

Recently, the existence of local magnetic moment in a hydrogen adatom on graphene was confirmed experimentally [González-Herrero et al., Science 352, 437 (2016), 10.1126/science.aad8038]. Inspired by this breakthrough, we theoretically investigate the top-site adatom on trilayer graphene (TLG) by solving the Anderson impurity model via self-consistent mean field method. The influence of the stacking order, the adsorption site, and external electric field are carefully considered. We find that, due to its unique electronic structure, the situation of TLG is drastically different from that of the monolayer graphene. First, the adatom on rhombohedral stacked TLG (r-TLG) can have a Fano-shaped impurity spectral density, instead of the normal Lorentzian-like one, when the impurity level is around the Fermi level. Second, the impurity level of the adatom on r-TLG can be tuned into an in-gap state by an external electric field, which strongly depends on the direction of the applied electric field and can significantly affect the local magnetic moment formation. Finally, we systematically calculate the impurity magnetic phase diagrams, considering various stacking orders, adsorption sites, doping, and electric field. We show that, because of the in-gap state, the impurity magnetic phase of r-TLG will obviously depend on the direction of the applied electric field as well. All our theoretical results can be readily tested in experiment, and may give a comprehensive understanding about the local magnetic moment of an adatom on TLG.

Low-energy Model for Strongly Correlated Oxides

NASA Astrophysics Data System (ADS)

Liu, Shiu

We provide a detailed derivation of the low-energy model for site-diluted strongly correlated oxides, an example being Zn-diluted La2CuO 4, in the limit of low doping together with a study of the ground-state properties of that model. The generally complicated Hamiltonian on the energy scale of the most relevant atomic orbitals is systematically downfolded to an effective model containing only spin-spin interactions using several techniques. In our study, beginning with the site-diluted three-band Hubbard model for La2ZnxCu(1- x)O4, we first determine the hybridized electronic states of CuO4 and ZnO4 plaquettes within the CuO2 planes utilizing Wannier-orthogonalization of oxygen orbitals and cell-perturbation of the Hamiltonian of each plaquett. Qualitatively, we find that the hybridization of zinc and oxygen orbitals can result in an impurity state with the energy epsilon, which is lower than the effective Hubbard gap U. Then we apply canonical transformation in the limit of the effective hopping integral t << epsilon, U, to obtain the low-energy, spin-only Hamiltonian, which includes terms of the order t2/U, t4/epsilon3, and t 4/Uepsilon2. In other words, besides the usual diluted nearest-neighbor superexchange J-terms of order t2/U, the low-energy model contains impurity-mediated, further-neighbor frustrating interactions among the Cu spins surrounding Zn-sites in an otherwise unfrustrated antiferromagnetic background. These terms, denoted as J'Zn and J''Zn , are of order t4/epsilon3 and can be substantial when epsilon ˜ U/2, the latter value corresponding to the realistic CuO2 parameters. The other further-neighbor Cu spin interactions are of order t 4/U3, which are neglected in both pure and diluted systems, because they are much lesser than J'Zn and J''Zn and independent of impurity concentration. In order to verify this spin-only model, we subsequently apply the T-matrix approach to study the effect of impurities on the antiferromagnetic order parameter. Previous theoretical T-matrix and quantum Monte Carlo (QMC) studies, which include only the dilution effect of impurities, show a large discrepancy with experimental neutron scattering and nuclear quadrupole resonance (NQR) data in the doping dependence of the staggered magnetization at low doping. We demonstrate that this discrepancy is eliminated by including zinc orbitals in the three-band Hubbard model and by including impurity-induced frustrations into the effective spin model with realistic CuO2 parameters. Recent experimental study shows a significantly stronger suppression of spin stiffness in the case of Zn-doped La2CuO4 compared to the Mg-doped case and thus gives a strong support to our theory. Different site-diluting dopants with different electron configurations affect the magnetism of the whole system differently. We argue that the available impurity orbitals are crucial in deriving theoretical models for the site-diluted systems and the proposed impurity-induced frustrations should be important in other strongly correlated oxides and charge-transfer insulators.

Chemical, Structural, and Microstructural Changes in Metallic and Silicon-Based Coating Materials Exposed to Iodine Vapor

NASA Technical Reports Server (NTRS)

Costa, Gustavo C. C.; Benavides, Gabriel F.; Smith, Timothy D.

2017-01-01

The chemical, structural and microstructural behavior of steels (304, 316 and A36), titanium-aluminum alloy (Ti-Al, (6Al-4V)), aluminum-magnesium alloy (Al-Mg, 6061), and coatings (Silcolloy and Dursan (SilcoTek Corporation)) were probed after exposure to iodine laminar flow. Exposures were carried out in a custom-built Iodine Vapor RIG (IVR) at 300 degrees C to an iodine laminar vapor flow of 1 mg min(exp. -1), carried by 145 mL-min(exp. -1) argon gas, for 5, 15 and 30 days. Samples were characterized before and after the experiment by gravimetric analysis, X-ray diffraction (XRD) and cross section electron microscopy analysis coupled with energy dispersive X-ray spectroscopy (EDS). All steels exposed for 30 days formed scales consisting mainly of metal (Cr, Fe, Ni) oxides showing different chemistry, microstructure and crystalline phases. Elemental iodine was only detected by EDS analysis in the scales of stainless steels 304 and 316. After 30 days, the Ti-Al exhibited no detectable scale, suggesting only a very thin film was formed. A scale consisting mainly of aluminum, iodine, and oxygen formed on the Al-Mg sample exposed to 30 days. Some pockets rich in magnesium, iodine and oxygen also formed in this Al-Mg alloy. Stainless steel 316, low carbon steel A36 and Ti-Al alloy coated with Silcolloy and stainless steel 304 coated with Dursan that were exposed for 30 days exhibited no oxidation. Stainless steel 304 coated with Silcolloy exposed for 30 days did not exhibit corrosion although the sample gained weight and the coating exhibited expansion. The weight gain per area performance of the materials exposed in iodine lamina flow containing oxygen at impurity level for 10, 15 and 30 days are reported from the lowest to the highest weight gain per area as follows: Steels: Less than 316 less than 304 less than A36; Ti-Al-Mg based alloys: Al-Mg less than Ti-Al: Considering the experimental uncertainties, no weight change was observed for Stainless steel 316, low carbon steel A36 and Ti-Al alloy coated with Silcolloy and stainless steel 304 coated with Dursan. The corrosion of the alloys is catalyzed by iodine in the presence of oxygen as impurity.

Cold crucible Czochralski for solar cells

NASA Technical Reports Server (NTRS)

Trumble, T. M.

1982-01-01

The efficiency and radiation resistance of present silicon solar cells are a function of the oxygen and carbon impurities and the boron doping used to provide the proper resistivity material. The standard Czochralski process used grow single crystal silicon contaminates the silicon stock material due to the use of a quartz crucible and graphite components. The use of a process which replaces these elements with a water cooled copper to crucible has provided a major step in providing gallium doped (100) crystal orientation, low oxygen, low carbon, silicon. A discussion of the Cold Crucible Czochralski process and recent float Zone developments is provided.

Oxygen vacancy-induced room-temperature ferromagnetism in D—D neutron irradiated single-crystal TiO2 (001) rutile

NASA Astrophysics Data System (ADS)

Xu, Nan-Nan; Li, Gong-Ping; Pan, Xiao-Dong; Wang, Yun-Bo; Chen, Jing-Sheng; Bao, Liang-Man

2014-10-01

Remarkable room temperature ferromagnetism in pure single-crystal rutile TiO2 (001) samples irradiated by D—D neutron has been investigated. By combining X-ray diffraction and positron annihilation lifetime, the contracted lattice has been clearly identified in irradiated TiO2, where Ti4+ ions can be easily reduced to the state of Ti3+. As there were no magnetic impurities that could contaminate the samples during the whole procedure, some Ti3+ ions reside on interstitial or substituted sites accompanied by oxygen vacancies should be responsible for the ferromagnetism.

Cold crucible Czochralski for solar cells

NASA Astrophysics Data System (ADS)

Trumble, T. M.

The efficiency and radiation resistance of present silicon solar cells are a function of the oxygen and carbon impurities and the boron doping used to provide the proper resistivity material. The standard Czochralski process used grow single crystal silicon contaminates the silicon stock material due to the use of a quartz crucible and graphite components. The use of a process which replaces these elements with a water cooled copper to crucible has provided a major step in providing gallium doped (100) crystal orientation, low oxygen, low carbon, silicon. A discussion of the Cold Crucible Czochralski process and recent float Zone developments is provided.

Deep donor state of the copper acceptor as a source of green luminescence in ZnO

NASA Astrophysics Data System (ADS)

Lyons, J. L.; Alkauskas, A.; Janotti, A.; Van de Walle, C. G.

2017-07-01

Copper impurities have long been linked with green luminescence (GL) in ZnO. Copper is known to introduce an acceptor level close to the conduction band of ZnO, and the GL has conventionally been attributed to transitions involving an excited state which localizes holes on neighboring oxygen atoms. To date, a theoretical description of the optical properties of such deep centers has been difficult to achieve due to the limitations of functionals in the density functional theory. Here, we employ a screened hybrid density functional to calculate the properties of Cu in ZnO. In agreement with the experiment, we find that CuZn features an acceptor level near the conduction band of ZnO. However, we find that CuZn also gives rise to a deep donor level 0.46 eV above the valence band of ZnO; the calculated optical transitions involving this state agree well with the GL observed in ZnO:Cu.

Absorption Coefficient of Alkaline Earth Halides.

DTIC Science & Technology

1980-04-01

not observed at low energy level , are developed at high power levels . No matter how low the absorption is. the effect is objectionable at high-energy... levels . As a natural consequence, the magnitude of the absorption coefficient is the key parameter in selecting laser window materials. Over the past...Presence of impurities can complicate the exponential tail. particularly at low absorption levels . The impurities may enter 12 the lattice singly or

Using high throughput screening to define virus clearance by chromatography resins.

PubMed

Connell-Crowley, Lisa; Larimore, Elizabeth A; Gillespie, Ron

2013-07-01

High throughput screening (HTS) of chromatography resins can accelerate downstream process development by rapidly providing information on product and impurity partitioning over a wide range of experimental conditions. In addition to the removal of typical product and process-related impurities, chromatography steps are also used to remove potential adventitious viral contaminants and non-infectious retrovirus-like particles expressed by rodent cell lines used for production. This article evaluates the feasibility of using HTS in a 96-well batch-binding format to study removal of the model retrovirus xenotropic murine leukemia virus (xMuLV) from product streams. Two resins were examined: the anion exchange resin Q Sepharose Fast Flow™ (QSFF) and Capto adhere™, a mixed mode resin. QSFF batch-binding HTS data was generated using two mAbs at various pHs, NaCl concentrations, and levels of impurities. Comparison of HTS data to that generated using the column format showed good agreement with respect to virus retentation at different pHs, NaCl concentrations and impurity levels. Results indicate that NaCl concentration and impurity level, but not pH, are key parameters that can impact xMuLV binding to both resins. Binding of xMuLV to Capto adhere appeared to tolerate higher levels of NaCl and impurity than QSFF, and showed some product-specific impact on binding that was not observed with QSFF. Overall, the results demonstrate that the 96-well batch-binding HTS technique can be an effective tool for rapidly defining conditions for robust virus clearance on chromatographic resins. Copyright © 2013 Wiley Periodicals, Inc.

Identification of process related trace level impurities in the actinide decorporation agent 3,4,3-LI(1,2-HOPO): Nozzle–skimmer fragmentation via ESI LC–QTOFMS

DOE PAGES

Panyala, Nagender R.; Sturzbecher-Hoehne, Manuel; Abergel, Rebecca J.

2014-08-12

We report that 3,4,3-LI(1,2-HOPO) is a chelating ligand and decorporation agent that can remove radioactive lanthanides and actinides from the body. Identification of trace impurities in drug samples is gaining much interest due to their significant influence on drug activity. In this study, trace impurities were detected in manufactured lots of 3,4,3-LI(1,2-HOPO) by a developed method of Liquid Chromatography coupled with photo-diode array UV detection and Electrospray Ionization-Quadrupole Time of Flight Mass spectrometry (LC-QTOFMS), via induced-in-source or collision-induced mass fragmentation (Nozzle-Skimmer Fragmentation). Molecular ions were fragmented within the nozzle-skimmer region of electrospray ionization (ESI) mass spectrometer equipped with a Timemore » of Flight detector. Eight major (detected at levels higher than a 0.1% threshold) and seven minor trace impurities were identified. The respective structures of these impurities were elucidated via analysis of the generated fragment ions using mass fragmentation and elemental composition software. Proposed structures of impurities were further confirmed via isotopic modeling.« less

Annealing and anomalous high-energy electron irradiation effects in low-cost silicon N+P solar cells

NASA Technical Reports Server (NTRS)

Garlick, G. F. J.; Kachare, A. H.

1981-01-01

Silicon solar cells of N(+)P type were subjected to 1 MeV electron irradiation (up to 10 to the 16th electrons/sq cm) and then annealed at 450 C for 20 min or annealed with no electron irradiation. Electron irradiation resulted in a degradation of longer wavelength cell response, but produced a marked enhancement of response at shorter wavelengths with a peak change of 40% at 0.44 microns. Subsequent thermal anneal at 450 C reduced the long-wavelength degradation, but enhancement at shorter wavelengths persisted. Excitation at the shorter wavelengths was in the N(+)-diffused layer and in the junction region of the cell. Anneal of unirradiated cells produced shorter-wavelength enhancement with a similar peaking at 0.44 microns, but with a relative change of only 20%. More enhancement was produced in the longer wavelength region (up to 0.8 microns). These effects in the different cell regions are explained by a decrease in the interstitial oxygen-impurity complexes (deep recombination levels) and the formation of substantial oxygen-silicon vacancy centers (donors).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Calo, J.M.; Suuberg, E.M.; Hradil, G.

This project is concerned with the study of the nature and behavior of ''active sites'' in char gasification. The research strategy involves use of model chars produced from the phenol-formaldehyde family of resins. These materials have been chosen since they have structural features similar to those in coals, but are much ''cleaner'' in that the concentration of potentially catalytic impurities can be maintained at low levels. It should be borne in mind that the objective of this work is to study non-catalytic gasification processes. In the previous quarterly report, we presented evidence that low temperature oxygen chemisorption does not providemore » a site-specific titration of active sites in chars; the uptake of oxygen by a cleaned char surface was unquestionably shown to be a function of temperature and oxygen partial pressure, and the importance of these variables differs from char to char. The fact that ''active surface area'' (ASA) determined by various arbitrary methods does seem to generally correlate with reactivity, seems to suggest that reactivities under various gasification and chemisorption conditions are correlated but that mechanisitic inferences cannot necessarily be drawn from such data. In the present report, we have extended the study of low temperature oxidation of chars, considering mass loss as well as oxygen uptake, since the two processes are essentially inseparable under a wide range of conditions. This work represents more than a simple attempt at trying to learn more about the oxygen chemisorption technique; rather it offers the opportunity to study the mechanism of oxygen attack on char under conditions that allow for better understanding of the fundamental processes. For these reasons, this work was performed in the pyrogasifier reactor (developed for CO/sub 2/ gasification reactivity studies), and complements the ongoing work in the TGA apparatus. 6 refs., 9 figs., 1 tab.« less

Influence of the ordering of impurities on the appearance of an energy gap and on the electrical conductance of graphene.

PubMed

Repetsky, S P; Vyshyvana, I G; Kruchinin, S P; Bellucci, Stefano

2018-06-14

In the one-band model of strong coupling, the influence of substitutional impurity atoms on the energy spectrum and electrical conductance of graphene is studied. It is established that the ordering of substitutional impurity atoms on nodes of the crystal lattice causes the appearance of a gap in the energy spectrum of graphene with width η|δ| centered at the point yδ, where η is the parameter of ordering, δ is the difference of the scattering potentials of impurity atoms and carbon atoms, and y is the impurity concentration. The maximum value of the parameter of ordering is [Formula: see text]. For the complete ordering of impurity atoms, the energy gap width equals [Formula: see text]. If the Fermi level falls in the region of the mentioned gap, then the electrical conductance [Formula: see text] at the ordering of graphene, i.e., the metal-dielectric transition arises. If the Fermi level is located outside the gap, then the electrical conductance increases with the parameter of order η by the relation [Formula: see text]. At the concentration [Formula: see text], as the ordering of impurity atoms η →1, the electrical conductance of graphene [Formula: see text], i.e., the transition of graphene in the state of ideal electrical conductance arises.

Probing carbon impurities in hexagonal boron nitride epilayers

NASA Astrophysics Data System (ADS)

Uddin, M. R.; Li, J.; Lin, J. Y.; Jiang, H. X.

2017-05-01

Carbon doped hexagonal boron nitride epilayers have been grown by metal organic chemical vapor deposition. Photocurrent excitation spectroscopy has been utilized to probe the energy levels associated with carbon impurities in hexagonal boron nitride (h-BN). The observed transition peaks in photocurrent excitation spectra correspond well to the energy positions of the bandgap, substitutional donors (CB, carbon impurities occupying boron sites), and substitutional acceptors (CN, carbon impurities occupying nitrogen sites). From the observed transition peak positions, the derived energy level of CB donors in h-BN is ED ˜ 0.45 eV, which agrees well with the value deduced from the temperature dependent electrical resistivity. The present study further confirms that the room temperature bandgap of h-BN is about 6.42-6.45 eV, and the CN deep acceptors have an energy level of about 2.2-2.3 eV. The results also infer that carbon doping introduces both shallow donors (CB) and deep acceptors (CN) via self-compensation, and the energy level of carbon donors appears to be too deep to enable carbon as a viable candidate as an n-type dopant in h-BN epilayers.

75 FR 50926 - 2-propenoic acid, 2-methyl-, C12-16-alkyl esters, telomers with 1-dodecanethiol, polyethylene...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-08-18

... result of pesticide use in residential settings. If EPA is able to determine that a finite tolerance is... of its composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed in...

76 FR 7703 - 1,4-Benzenedicarboxylic Acid, Dimethyl Ester, Polymer With 1,4-Butanediol, Adipic Acid, and...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-02-11

... of pesticide use in residential settings. If EPA is able to determine that a finite tolerance is not... part of its composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed...

78 FR 76567 - Tall Oil, Polymer With Polyethylene Glycol and Succinic Anhydride Monopolyisobutylene Derivs...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-12-18

... of pesticide use in residential settings. If EPA is able to determine that a finite tolerance is not... elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed in 40 CFR 723.250(d)(2)(ii). 4. The...

76 FR 41135 - 2-Propenoic acid, 2-methyl-, phenylmethyl ester, polymer with 2-propenoic acid and sodium 2...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-07-13

... a finite tolerance is not necessary to ensure that there is a reasonable certainty that no harm will... integral part of its composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed...

76 FR 52875 - 2-Propenoic Acid, Polymer With Ethenylbenzene and (1-methylethenyl) Benzene, Sodium Salt...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-08-24

... a finite tolerance is not necessary to ensure that there is a reasonable certainty that no harm will... composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed in 40 CFR 723.250(d...

77 FR 20314 - 2-Propenoic Acid, 2-Methyl-, 2-Ethylhexyl Ester, Telomer With 1-Dodecanethiol, Ethenylbenzene and...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-04-04

... result of pesticide use in residential settings. If EPA is able to determine that a finite tolerance is... composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed in 40 CFR 723.250(d...

Performance Improvement of V-Fe-Cr-Ti Solid State Hydrogen Storage Materials in Impure Hydrogen Gas.

PubMed

Ulmer, Ulrich; Oertel, Daria; Diemant, Thomas; Bonatto Minella, Christian; Bergfeldt, Thomas; Dittmeyer, Roland; Behm, R Jürgen; Fichtner, Maximilian

2018-01-17

Two approaches of engineering surface structures of V-Ti-based solid solution hydrogen storage alloys are presented, which enable improved tolerance toward gaseous oxygen (O 2 ) impurities in hydrogen (H 2 ) gas. Surface modification is achieved through engineering lanthanum (La)- or nickel (Ni)-rich surface layers with enhanced cyclic stability in an H 2 /O 2 mixture. The formation of a Ni-rich surface layer does not improve the cycling stability in H 2 /O 2 mixtures. Mischmetal (Mm, a mixture of La and Ce) agglomerates are observed within the bulk and surface of the alloy when small amounts of this material are added during arc melting synthesis. These agglomerates provide hydrogen-transparent diffusion pathways into the bulk of the V-Ti-Cr-Fe hydrogen storage alloy when the remaining oxidized surface is already nontransparent for hydrogen. Thus, the cycling stability of the alloy is improved in an O 2 -containing hydrogen environment as compared to the same alloy without addition of Mm. The obtained surface-engineered storage material still absorbs hydrogen after 20 cycles in a hydrogen-oxygen mixture, while the original material is already deactivated after 4 cycles.

Modified silicon carbide whiskers

DOEpatents

Tiegs, Terry N.; Lindemer, Terrence B.

1991-01-01

Silicon carbide whisker-reinforced ceramic composites are fabricated in a highly reproducible manner by beneficating the surfaces of the silicon carbide whiskers prior to their usage in the ceramic composites. The silicon carbide whiskers which contain considerable concentrations of surface oxides and other impurities which interact with the ceramic composite material to form a chemical bond are significantly reduced so that only a relatively weak chemical bond is formed between the whisker and the ceramic material. Thus, when the whiskers interact with a crack propagating into the composite the crack is diverted or deflected along the whisker-matrix interface due to the weak chemical bonding so as to deter the crack propagation through the composite. The depletion of the oxygen-containing compounds and other impurities on the whisker surfaces and near surface region is effected by heat treating the whiskers in a suitable oxygen sparaging atmosphere at elevated temperatures. Additionally, a sedimentation technique may be utilized to remove whiskers which suffer structural and physical anomalies which render them undesirable for use in the composite. Also, a layer of carbon may be provided on the surface of the whiskers to further inhibit chemical bonding of the whiskers to the ceramic composite material.

Modified silicon carbide whiskers

DOEpatents

Tiegs, T.N.; Lindemer, T.B.

1991-05-21

Silicon carbide whisker-reinforced ceramic composites are fabricated in a highly reproducible manner by beneficating the surfaces of the silicon carbide whiskers prior to their usage in the ceramic composites. The silicon carbide whiskers which contain considerable concentrations of surface oxides and other impurities which interact with the ceramic composite material to form a chemical bond are significantly reduced so that only a relatively weak chemical bond is formed between the whisker and the ceramic material. Thus, when the whiskers interact with a crack propagating into the composite the crack is diverted or deflected along the whisker-matrix interface due to the weak chemical bonding so as to deter the crack propagation through the composite. The depletion of the oxygen-containing compounds and other impurities on the whisker surfaces and near surface region is effected by heat treating the whiskers in a suitable oxygen sparging atmosphere at elevated temperatures. Additionally, a sedimentation technique may be utilized to remove whiskers which suffer structural and physical anomalies which render them undesirable for use in the composite. Also, a layer of carbon may be provided on the surface of the whiskers to further inhibit chemical bonding of the whiskers to the ceramic composite material.

Ceramic composites reinforced with modified silicon carbide whiskers and method for modifying the whiskers

DOEpatents

Tiegs, Terry N.; Lindemer, Terrence B.

1991-01-01

Silicon carbide whisker-reinforced ceramic composites are fabricated in a highly reproducible manner by beneficating the surfaces of the silicon carbide whiskers prior to their usage in the ceramic composites. The silicon carbide whiskers which contain considerable concentrations of surface oxides and other impurities which interact with the ceramic composite material to form a chemical bond are significantly reduced so that only a relatively weak chemical bond is formed between the whisker and the ceramic material. Thus, when the whiskers interact with a crack propagating into the composite the crack is diverted or deflected along the whisker-matrix interface due to the weak chemical bonding so as to deter the crack propagation through the composite. The depletion of the oxygen-containing compounds and other impurities on the whisker surfaces and near surface region is effected by heat treating the whiskers in a suitable oxygen sparaging atmosphere at elevated temperatures. Additionally, a sedimentation technique may be utilized to remove whiskers which suffer structural and physical anomalies which render them undesirable for use in the composite. Also, a layer of carbon may be provided on the surface of the whiskers to further inhibit chemical bonding of the whiskers to the ceramic composite material.

Ceramic composites reinforced with modified silicon carbide whiskers and method for modifying the whiskers

DOEpatents

Tiegs, T.N.; Lindemer, T.B.

1991-02-19

Silicon carbide whisker-reinforced ceramic composites are fabricated in a highly reproducible manner by beneficating the surfaces of the silicon carbide whiskers prior to their usage in the ceramic composites. The silicon carbide whiskers which contain considerable concentrations of surface oxides and other impurities which interact with the ceramic composite material to form a chemical bond are significantly reduced so that only a relatively weak chemical bond is formed between the whisker and the ceramic material. Thus, when the whiskers interact with a crack propagating into the composite the crack is diverted or deflected along the whisker-matrix interface due to the weak chemical bonding so as to deter the crack propagation through the composite. The depletion of the oxygen-containing compounds and other impurities on the whisker surfaces and near surface region is effected by heat treating the whiskers in a suitable oxygen sparging atmosphere at elevated temperatures. Additionally, a sedimentation technique may be utilized to remove whiskers which suffer structural and physical anomalies which render them undesirable for use in the composite. Also, a layer of carbon may be provided on the surface of the whiskers to further inhibit chemical bonding of the whiskers to the ceramic composite material.

Ceramic composites reinforced with modified silicon carbide whiskers

DOEpatents

Tiegs, Terry N.; Lindemer, Terrence B.

1990-01-01

Silicon carbide whisker-reinforced ceramic composites are fabricated in a highly reproducible manner by beneficating the surfaces of the silicon carbide whiskers prior to their usage in the ceramic composites. The silicon carbide whiskers which contain considerable concentrations of surface oxides and other impurities which interact with the ceramic composite material to form a chemical bond are significantly reduced so that only a relatively weak chemical bond is formed between the whisker and the ceramic material. Thus, when the whiskers interact with a crack propagating into the composite the crack is diverted or deflected along the whisker-matrix interface due to the weak chemical bonding so as to deter the crack propagation through the composite. The depletion of the oxygen-containing compounds and other impurities on the whisker surfaces and near surface region is effected by heat treating the whiskers in a suitable oxygen sparaging atmosphere at elevated temperatures. Additionally, a sedimentation technique may be utilized to remove whiskers which suffer structural and physical anomalies which render them undesirable for use in the composite. Also, a layer of carbon may be provided on the surface of the whiskers to further inhibit chemical bonding of the whiskers to the ceramic composite material.

Removal of organic impurities in waste glycerol from biodiesel production process through the acidification and coagulation processes.

PubMed

Xie, Qiao-Guang; Taweepreda, Wirach; Musikavong, Charongpun; Suksaroj, Chaisri

2012-01-01

Treatment of waste glycerol, a by-product of the biodiesel production process, can reduce water pollution and bring significant economic benefits for biodiesel facilities. In the present study, hydrochloric acid (HCl) was used as acidification to convert soaps into salts and free fatty acids which were recovered after treatment. The pH value, dosages of polyaluminum chloride (PACl) and dosage of polyacrylamide (PAM) were considered to be the factors that can influence coagulation efficiency. The pH value of waste glycerol was adjusted to a pH range of 3-9. The PACl and PAM added were in the range of 1-6 g/L and 0.005-0.07 g/L. The results showed best coagulation efficiency occurs at pH 4 when dosage of PACl and PAM were 2 and 0.01 g/L. The removal of chemical oxygen demand (COD), biochemical oxygen demand (BOD(5)), total suspended solids (TSS) and soaps were 80, 68, 97 and 100%, respectively. The compositions of organic matters in the treated waste glycerol were glycerol (288 g/L), methanol (3.8 g/L), and other impurities (0.3 g/L).

The oxycoal process with cryogenic oxygen supply.

PubMed

Kather, Alfons; Scheffknecht, Günter

2009-09-01

Due to its large reserves, coal is expected to continue to play an important role in the future. However, specific and absolute CO2 emissions are among the highest when burning coal for power generation. Therefore, the capture of CO2 from power plants may contribute significantly in reducing global CO2 emissions. This review deals with the oxyfuel process, where pure oxygen is used for burning coal, resulting in a flue gas with high CO2 concentrations. After further conditioning, the highly concentrated CO2 is compressed and transported in the liquid state to, for example, geological storages. The enormous oxygen demand is generated in an air-separation unit by a cryogenic process, which is the only available state-of-the-art technology. The generation of oxygen and the purification and liquefaction of the CO2-enriched flue gas consumes significant auxiliary power. Therefore, the overall net efficiency is expected to be lowered by 8 to 12 percentage points, corresponding to a 21 to 36% increase in fuel consumption. Oxygen combustion is associated with higher temperatures compared with conventional air combustion. Both the fuel properties as well as limitations of steam and metal temperatures of the various heat exchanger sections of the steam generator require a moderation of the temperatures during combustion and in the subsequent heat-transfer sections. This is done by means of flue gas recirculation. The interdependencies among fuel properties, the amount and the temperature of the recycled flue gas, and the resulting oxygen concentration in the combustion atmosphere are investigated. Expected effects of the modified flue gas composition in comparison with the air-fired case are studied theoretically and experimentally. The different atmosphere resulting from oxygen-fired combustion gives rise to various questions related to firing, in particular, with regard to the combustion mechanism, pollutant reduction, the risk of corrosion, and the properties of the fly ash or the deposits that form. In particular, detailed nitrogen and sulphur chemistry was investigated by combustion tests in a laboratory-scale facility. Oxidant staging, in order to reduce NO formation, turned out to work with similar effectiveness as for conventional air combustion. With regard to sulphur, a considerable increase in the SO2 concentration was found, as expected. However, the H2S concentration in the combustion atmosphere increased as well. Further results were achieved with a pilot-scale test facility, where acid dew points were measured and deposition probes were exposed to the combustion environment. Besides CO2 and water vapour, the flue gas contains impurities like sulphur species, nitrogen oxides, argon, nitrogen, and oxygen. The CO2 liquefaction is strongly affected by these impurities in terms of the auxiliary power requirement and the CO2 capture rate. Furthermore, the impurity of the liquefied CO2 is affected as well. Since the requirements on the liquid CO2 with regard to geological storage or enhanced oil recovery are currently undefined, the effects of possible flue gas treatment and the design of the liquefaction plant are studied over a wide range.

The oxycoal process with cryogenic oxygen supply

NASA Astrophysics Data System (ADS)

Kather, Alfons; Scheffknecht, Günter

2009-09-01

Due to its large reserves, coal is expected to continue to play an important role in the future. However, specific and absolute CO2 emissions are among the highest when burning coal for power generation. Therefore, the capture of CO2 from power plants may contribute significantly in reducing global CO2 emissions. This review deals with the oxyfuel process, where pure oxygen is used for burning coal, resulting in a flue gas with high CO2 concentrations. After further conditioning, the highly concentrated CO2 is compressed and transported in the liquid state to, for example, geological storages. The enormous oxygen demand is generated in an air-separation unit by a cryogenic process, which is the only available state-of-the-art technology. The generation of oxygen and the purification and liquefaction of the CO2-enriched flue gas consumes significant auxiliary power. Therefore, the overall net efficiency is expected to be lowered by 8 to 12 percentage points, corresponding to a 21 to 36% increase in fuel consumption. Oxygen combustion is associated with higher temperatures compared with conventional air combustion. Both the fuel properties as well as limitations of steam and metal temperatures of the various heat exchanger sections of the steam generator require a moderation of the temperatures during combustion and in the subsequent heat-transfer sections. This is done by means of flue gas recirculation. The interdependencies among fuel properties, the amount and the temperature of the recycled flue gas, and the resulting oxygen concentration in the combustion atmosphere are investigated. Expected effects of the modified flue gas composition in comparison with the air-fired case are studied theoretically and experimentally. The different atmosphere resulting from oxygen-fired combustion gives rise to various questions related to firing, in particular, with regard to the combustion mechanism, pollutant reduction, the risk of corrosion, and the properties of the fly ash or the deposits that form. In particular, detailed nitrogen and sulphur chemistry was investigated by combustion tests in a laboratory-scale facility. Oxidant staging, in order to reduce NO formation, turned out to work with similar effectiveness as for conventional air combustion. With regard to sulphur, a considerable increase in the SO2 concentration was found, as expected. However, the H2S concentration in the combustion atmosphere increased as well. Further results were achieved with a pilot-scale test facility, where acid dew points were measured and deposition probes were exposed to the combustion environment. Besides CO2 and water vapour, the flue gas contains impurities like sulphur species, nitrogen oxides, argon, nitrogen, and oxygen. The CO2 liquefaction is strongly affected by these impurities in terms of the auxiliary power requirement and the CO2 capture rate. Furthermore, the impurity of the liquefied CO2 is affected as well. Since the requirements on the liquid CO2 with regard to geological storage or enhanced oil recovery are currently undefined, the effects of possible flue gas treatment and the design of the liquefaction plant are studied over a wide range.

Clusterization Effects in III-V Nitrides: Nitrogen Vacancies, and Si and Mg Impurities in Aluminum Nitride and Gallium Nitride

NASA Astrophysics Data System (ADS)

Gubanov, V. A.; Pentaleri, E. A.; Boekema, C.; Fong, C. Y.; Klein, B. M.

1997-03-01

We have investigated clusterization of nitrogen vacancies and Si and Mg doping impurities in zinc-blende aluminum nitride (c-AlN) and gallium nitride (c-GaN) by the tight-binding LMTO technique. The calculations used 128-site supercells. Si and Mg atoms replacing ions in both the cation and anion sublattices of the host lattices of the host crystals have been considered. The Mg impurity at cation sites is found to form partially occupied states at the valence-band edge, and may result in p-type conductivity. When Si substitutes for Ga, the impurity band is formed at the conduction-band edge, resulting in n-type conductivity. Si impurities at cation sites, and Mg impurity at anion sites are able to form resonance states in the gap. The influence of impurity clusterization in the host lattice and interstitial sites on electronic properties of c-AlN and c-GaN crystals are modeled. The changes in vacancy- and impurity-state energies, bonding type, localization, density of states at the Fermi level in different host lattices, their dependence on impurity/vacancy concentration are analyzed and compared with the experimental data.

Properties of Oxygenates Found in Upgraded Biomass Pyrolysis Oil as Components of Spark and Compression Ignition Engine Fuels

DOE PAGES

McCormick, Robert L.; Ratcliff, Matthew A.; Christensen, Earl; ...

2015-03-01

We examined xxygenates present in partially hydroprocessed lignocellulosic-biomass pyrolysis oils for their impact on the performance properties of gasoline and diesel. These included: methyltetrahydrofuran, 2,5-dimethylfuran (DMF), 2-hexanone, 4-methylanisole, phenol, p-cresol, 2,4-xylenol, guaiacol, 4-methylguaiacol, 4-methylacetophenone, 4-propylphenol, and 4-propylguaiacol. Literature values indicate that acute toxicity for these compounds falls within the range of the components in petroleum-derived fuels. On the basis of the available data, 4-methylanisole and by extension other methyl aryl ethers appear to be the best drop-in fuel components for gasoline because they significantly increase research octane number and slightly reduce vapor pressure without significant negative fuel property effects. Amore » significant finding is that DMF can produce high levels of gum under oxidizing conditions. If the poor stability results observed for DMF could be addressed with a stabilizer additive or removal of impurities, it could also be considered a strong drop-in fuel candidate. The low solubility of phenol and p-cresol (and by extension, the two other cresol isomers) in hydrocarbons and the observation that phenol is also highly extractable into water suggest that these molecules cannot likely be present above trace levels in drop-in fuels. The diesel boiling range oxygenates all have low cetane numbers, which presents challenges for blending into diesel fuel. Moreover, there were some beneficial properties observed for the phenolic oxygenates in diesel, including increasing conductivity, lubricity, and oxidation stability of the diesel fuel. Oxygenates other than phenol and cresol, including other phenolic compounds, showed no negative impacts at the low blend levels examined here and could likely be present in an upgraded bio-oil gasoline or diesel blendstock at low levels to make a drop-in fuel. On the basis of solubility parameter theory, 4-methylanisole and DMF showed less interaction with elastomers than ethanol, while phenolic compounds showed somewhat greater interaction. This effect is not large, especially at low blend levels, and is also less significant as the size and number of alkyl substituents on the phenol ring increase.« less

Process of electrolysis and fractional crystallization for aluminum purification

DOEpatents

Dawless, R.K.; Bowman, K.A.; Mazgaj, R.M.; Cochran, C.N.

1983-10-25

A method is described for purifying aluminum that contains impurities, the method including the step of introducing such aluminum containing impurities to a charging and melting chamber located in an electrolytic cell of the type having a porous diaphragm permeable by the electrolyte of the cell and impermeable to molten aluminum. The method includes further the steps of supplying impure aluminum from the chamber to the anode area of the cell and electrolytically transferring aluminum from the anode area to the cathode through the diaphragm while leaving impurities in the anode area, thereby purifying the aluminum introduced into the chamber. The method includes the further steps of collecting the purified aluminum at the cathode, and lowering the level of impurities concentrated in the anode area by subjecting molten aluminum and impurities in said chamber to a fractional crystallization treatment wherein eutectic-type impurities crystallize and precipitate out of the aluminum. The eutectic impurities that have crystallized are physically removed from the chamber. The aluminum in the chamber is now suited for further purification as provided in the above step of electrolytically transferring aluminum through the diaphragm. 2 figs.

Process of electrolysis and fractional crystallization for aluminum purification

DOEpatents

Dawless, Robert K.; Bowman, Kenneth A.; Mazgaj, Robert M.; Cochran, C. Norman

1983-10-25

A method for purifying aluminum that contains impurities, the method including the step of introducing such aluminum containing impurities to a charging and melting chamber located in an electrolytic cell of the type having a porous diaphragm permeable by the electrolyte of the cell and impermeable to molten aluminum. The method includes further the steps of supplying impure aluminum from the chamber to the anode area of the cell and electrolytically transferring aluminum from the anode area to the cathode through the diaphragm while leaving impurities in the anode area, thereby purifying the aluminum introduced into the chamber. The method includes the further steps of collecting the purified aluminum at the cathode, and lowering the level of impurities concentrated in the anode area by subjecting molten aluminum and impurities in said chamber to a fractional crystallization treatment wherein eutectic-type impurities crystallize and precipitate out of the aluminum. The eutectic impurities that have crystallized are physically removed from the chamber. The aluminum in the chamber is now suited for further purification as provided in the above step of electrolytically transferring aluminum through the diaphragm.

Contamination control methods for gases used in the microlithography process

NASA Astrophysics Data System (ADS)

Rabellino, Larry; Applegarth, Chuck; Vergani, Giorgio

2002-07-01

Sensitivity to contamination continues to increase as the technology shrinks from 365 nm I-line lamp illumination to 13.4 nm Extreme Ultraviolet laser activated plasma. Gas borne impurities can be readily distributed within the system, remaining both suspended in the gas and attached to critical surfaces. Effects from a variety of contamination, some well characterized and others not, remain a continuing obstacle for stepper manufacturers and users. Impurities like oxygen, moisture and hydrocarbons in parts per billion levels can absorb light, reducing the light intensity and subsequently reducing the consistence of the process. Moisture, sulfur compounds, ammonia, acid compounds and organic compounds such as hydrocarbons can deposit on lens or mirror surfaces affecting image quality. Regular lens replacement or removal for cleaning is a costly option and in-situ cleaning processes must be carefully managed to avoid recontamination of the system. The contamination can come from outside the controlled environment (local gas supply, piping system, & leaks), or from the materials moving into the controlled environment; or contamination may be generated inside the controlled environment as a result of the process itself. The release of amines can occur as a result of the degassing of the photo-resists. For the manufacturer and user of stepper equipment, the challenge is not in predictable contamination, but the variable or unpredictable contamination in the process. One type of unpredictable contamination may be variation in the environmental conditions when producing the nitrogen gas and Clean Dry Air (CDA). Variation in the CDA, nitrogen and xenon may range from parts per billion to parts per million. The risk due to uncontrolled or unmonitored variation in gas quality can be directly related to product defects. Global location can significantly affect the gas quality, due to the ambient air quality (for nitrogen and CDA), production methods, gas handling equipment maintenance, transportation and storage processes. Fortunately, technology has been developed which can remove the killer impurities from these processes. This paper will review processes, and purification media that can be used in the photolithography processes, and detail the advances in purification technologies for removal of hydrocarbons, oxygen (where applicable), moisture, carbon dioxide, carbon monoxide, hydrogen, nitrogen (where applicable), sulfur compounds, ammonia and acid compounds from process gases such as nitrogen, CDA, argon, krypton and xenon.

Hydrogen passivation of silicon(100) used as templates for low-temperature epitaxy and oxidation

NASA Astrophysics Data System (ADS)

Atluri, Vasudeva Prasad

Epitaxial growth, oxidation and ohmic contacts require surfaces as free as possible of physical defects and chemical contaminants, especially, oxygen and hydrocarbons. Wet chemical cleaning typically involves a RCA clean to remove contaminants by stripping the native oxide and regrowing a chemical oxide with only trace levels of carbon and metallic impurities. Low temperature epitaxy, T<800sp° C, limits the thermal budget for the desorption of impurities and surface oxides, and can be performed on processed structures. But, silicon dioxide cannot be desorbed at temperatures lower than 800sp°C. Recently, hydrogen passivation of Si(111) has been reported to produce stable and ordered surfaces at low temperatures. Hydrogen can then be desorbed between 200sp°C and 600sp°C prior to deposition. In this work, Si(100) is passivated via a solution of hydrofluoric acid in alcohol (methanol, ethanol, or isopropyl alcohol) with HF concentrations between 0.5 to 10%. A rinse in water or alcohol is performed after etching to remove excess fluorine. This work investigates wet chemical cleaning of Si(100) to produce ordered, hydrogen-terminated, oxygen- and carbon-free surfaces to be used as templates for low temperature epitaxial growth and rapid thermal oxidation. Ion beam analysis, Tapping mode atomic force microscopy, Fourier transform infrared spectroscopy, Secondary ion mass spectroscopy, Chemical etching, Capacitance-voltage measurements and Ellipsometry are used to measure, at the surface and interface, impurities concentration, residual disorder, crystalline order, surface topography, roughness, chemical composition, defects density, electrical characteristics, thickness, and refractive index as a function of cleaning conditions for homoepitaxial silicon growth and oxidation. The wetting characteristics of the Si(100) surfaces are measured with a tilting plate technique. Different materials are analyzed by ion beam analysis for use as hydrogen standards in elastic recoil detection of hydrogen on sample surfaces. The results obtained in this study provide a quantitative optimization of passivation of Si(100) surfaces and their use as templates for low temperature epitaxy and rapid thermal oxidation. Ion beam analysis shows that the total coverage of H increases during passivation of Si(100) via HF in alcohol, while Fourier transform infrared spectroscopy indicates that more complex termination than the formation of simple silicon hydrides occurs.

Adjacent Fe-Vacancy Interactions as the Origin of Room Temperature Ferromagnetism in (In(1-x)Fe(x))2O3.

PubMed

Green, R J; Regier, T Z; Leedahl, B; McLeod, J A; Xu, X H; Chang, G S; Kurmaev, E Z; Moewes, A

2015-10-16

Dilute magnetic semiconductors (DMSs) show great promise for applications in spin-based electronics, but in most cases continue to elude explanations of their magnetic behavior. Here, we combine quantitative x-ray spectroscopy and Anderson impurity model calculations to study ferromagnetic Fe-substituted In2O3 films, and we identify a subset of Fe atoms adjacent to oxygen vacancies in the crystal lattice which are responsible for the observed room temperature ferromagnetism. Using resonant inelastic x-ray scattering, we map out the near gap electronic structure and provide further support for this conclusion. Serving as a concrete verification of recent theoretical results and indirect experimental evidence, these results solidify the role of impurity-vacancy coupling in oxide-based DMSs.

Adjacent Fe-Vacancy Interactions as the Origin of Room Temperature Ferromagnetism in (In1 -xFex )2O3

NASA Astrophysics Data System (ADS)

Green, R. J.; Regier, T. Z.; Leedahl, B.; McLeod, J. A.; Xu, X. H.; Chang, G. S.; Kurmaev, E. Z.; Moewes, A.

2015-10-01

Dilute magnetic semiconductors (DMSs) show great promise for applications in spin-based electronics, but in most cases continue to elude explanations of their magnetic behavior. Here, we combine quantitative x-ray spectroscopy and Anderson impurity model calculations to study ferromagnetic Fe-substituted In2 O3 films, and we identify a subset of Fe atoms adjacent to oxygen vacancies in the crystal lattice which are responsible for the observed room temperature ferromagnetism. Using resonant inelastic x-ray scattering, we map out the near gap electronic structure and provide further support for this conclusion. Serving as a concrete verification of recent theoretical results and indirect experimental evidence, these results solidify the role of impurity-vacancy coupling in oxide-based DMSs.

Study of silicon doped with zinc ions and annealed in oxygen

DOE Office of Scientific and Technical Information (OSTI.GOV)

Privezentsev, V. V., E-mail: v.privezentsev@mail.ru; Kirilenko, E. P.; Goryachev, A. N.

2017-02-15

The results of studies of the surface layer of silicon and the formation of precipitates in Czochralski n-Si (100) samples implanted with {sup 64}Zn{sup +} ions with an energy of 50 keV and a dose of 5 × 10{sup 16} cm{sup –2} at room temperature and then oxidized at temperatures from 400 to 900°C are reported. The surface is visualized using an electron microscope, while visualization of the surface layer is conducted via profiling in depth by elemental mapping using Auger electron spectroscopy. The distribution of impurity ions in silicon is analyzed using a time-of-flight secondary-ion mass spectrometer. Using X-raymore » photoelectron spectroscopy, the chemical state of atoms of the silicon matrix and zinc and oxygen impurity atoms is studied, and the phase composition of the implanted and annealed samples is refined. After the implantation of zinc, two maxima of the zinc concentration, one at the wafer surface and the other at a depth of 70 nm, are observed. In this case, nanoparticles of the Zn metal phase and ZnO phase, about 10 nm in dimensions, are formed at the surface and in the surface layer. After annealing in oxygen, the ZnO · Zn{sub 2}SiO{sub 4} and Zn · ZnO phases are detected near the surface and at a depth of 50 nm, respectively.« less

A model relating radiated power and impurity concentrations during Ne, N and Ar injection in Tore Supra

NASA Astrophysics Data System (ADS)

Hogan, J.; Demichelis, C.; Monier-Garbet, P.; Guirlet, R.; Hess, W.; Schunke, B.

2000-10-01

A model combining the MIST (core symmetric) and BBQ (SOL asymmetric) codes is used to study the relation between impurity density and radiated power for representative cases from Tore Supra experiments on strong radiation regimes using the ergodic divertor. Transport predictions of external radiation are compared with observation to estimate the absolute impurity density. BBQ provides the incoming distribution of recycling impurity charge states for the radial transport calculation. The shots studied use the ergodic divertor and high ICRH power. Power is first applied and then the extrinsic impurity (Ne, N or Ar) is injected. Separate time dependent intrinsic (C and O) impurity transport calculations match radiation levels before and during the high power and impurity injection phases. Empirical diffusivities are sought to reproduce the UV (CV R, I lines), CVI Lya, OVIII Lya, Zeff, and horizontal bolometer data. The model has been used to calculate the relative radiative efficiency (radiated power / extrinsically contributed electron) for the sample database.

Effect of oxygen impurities on properties of the ternary superconductor SnMo/sub 6/S/sub 8/: Extended x-ray-absorption fine-structure determination of bond distances and local-density cluster calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guenzburger, D.; Ellis, D.E.; Montano, P.A.

1985-10-01

Electronic structure calculations were performed for clusters representing the Chevrel-phase SnMo/sub 6/S/sub 8/, with and without oxygen doping. In order to obtain the local structure around the Sn atom, extended x-ray-absorption fine-structure (EXAFS) measurements were made with synchro- tron radiation. The interatomic distances obtained experimentally were used in the calculations. The effect of oxygen doping on the Moessbauer isomer shift and quadrupole splitting values of /sup 119/Sn was investigated theoretically and compared with reported experimental values. The effect of oxygen substitution on the density of states at the Fermi energy of the (Mo/sub 6/S/sub 8/)/sup 2 -/ cluster was alsomore » studied. The results suggest that oxygen doping does not alter significantly the electronic structure of SnMo/sub 6/S/sub 8/.« less

Enhanced Oxygen Diffusion Within the Internal Oxidation Zone of Alloy 617 in Controlled Impurity Helium Environments from 1023 K to 1123 K (750 °C to 850 °C)

NASA Astrophysics Data System (ADS)

Gulsoy, Gokce; Was, Gary S.

2015-04-01

Alloy 617 was exposed to He-CO-CO2 environments with of either 9 or 1320 at temperatures from 1023 K to 1123 K (750 °C to 850 °C) to determine the oxygen diffusion coefficients within the internal oxidation zone of the alloy. The oxygen diffusion coefficients determined based on both intergranular and transgranular oxidation rates were several orders of magnitude greater than those reported in pure nickel and in nickel-based binary alloys, indicating that the rapid internal aluminum oxidation of Alloy 617 was primarily due to enhanced oxygen diffusion along the incoherent Al2O3-alloy interfaces. The range of activation energy values determined for oxygen diffusion associated with the intergranular aluminum oxidation was from 149.6 to 154.7 kJ/mol, and that associated with the transgranular aluminum oxidation was from 244.7 to 283.5 kJ/mol.

Corrosion phenomena in sodium-potassium coolant resulting from solute interaction in multicomponent solution

NASA Astrophysics Data System (ADS)

Krasin, V. P.; Soyustova, S. I.

2018-03-01

The solubility of Fe, Cr, Ni, V, Mn and Mo in sodium-potassium melt has been calculated using the mathematical framework of pseudo-regular solution model. The calculation results are compared with available published experimental data on mass transfer of components of austenitic stainless steel in sodium-potassium loop under non-isothermal conditions. It is shown that the parameters of pair interaction of oxygen with transition metal can be used to predict the corrosion behavior of structural materials in sodium-potassium melt in the presence of oxygen impurity. The results of calculation of threshold concentration of oxygen of ternary oxide formation of sodium with transitional metals (Fe, Cr, Ni, V, Mn, Mo) are given in conditions when pure solid metal comes in contact with sodium-potassium melt.

Ab initio calculations of deep-level carrier nonradiative recombination rates in bulk semiconductors.

PubMed

Shi, Lin; Wang, Lin-Wang

2012-12-14

Nonradiative carrier recombination is of both applied and fundamental interest. Here a novel algorithm is introduced to calculate such a deep level nonradiative recombination rate using the ab initio density functional theory. This algorithm can calculate the electron-phonon coupling constants all at once. An approximation is presented to calculate the phonon modes for one impurity in a large supercell. The neutral Zn impurity site together with a N vacancy is considered as the carrier-capturing deep impurity level in bulk GaN. Its capture coefficient is calculated as 5.57 × 10(-10)cm(3)/s at 300 K. We found that there is no apparent onset of such a nonradiative process as a function of temperature.

Correlation between Charge Contrast Imaging and the Distribution of Some Trace Level Impurities in Gibbsite

NASA Astrophysics Data System (ADS)

Baroni, Travis C.; Griffin, Brendan J.; Browne, James R.; Lincoln, Frank J.

2000-01-01

Charge contrast images (CCI) of synthetic gibbsite obtained on an environmental scanning electron microscope gives information on the crystallization process. Furthermore, X-ray mapping of the same grains shows that impurities are localized during the initial stages of growth and that the resulting composition images have features similar to these observed in CCI. This suggests a possible correlation between impurity distributions and the emission detected during CCI. X-ray line profiles, simulating the spatial distribution of impurities derived from the Monte Carlo program CASINO, have been compared with experimental line profiles and give an estimate of the localization. The model suggests that a main impurity, Ca, is depleted from the solution within approximately 3 4 [mu]m of growth.

Bragg x-ray survey spectrometer for ITER.

PubMed

Varshney, S K; Barnsley, R; O'Mullane, M G; Jakhar, S

2012-10-01

Several potential impurity ions in the ITER plasmas will lead to loss of confined energy through line and continuum emission. For real time monitoring of impurities, a seven channel Bragg x-ray spectrometer (XRCS survey) is considered. This paper presents design and analysis of the spectrometer, including x-ray tracing by the Shadow-XOP code, sensitivity calculations for reference H-mode plasma and neutronics assessment. The XRCS survey performance analysis shows that the ITER measurement requirements of impurity monitoring in 10 ms integration time at the minimum levels for low-Z to high-Z impurity ions can largely be met.

Method and apparatus for detecting and measuring trace impurities in flowing gases

DOEpatents

Taylor, Gene W.; Dowdy, Edward J.

1979-01-01

Trace impurities in flowing gases may be detected and measured by a dynamic atomic molecular emission spectrograph utilizing as its energy source the energy transfer reactions of metastable species, atomic or molecular, with the impurities in the flowing gas. An electronically metastable species which maintains a stable afterglow is formed and mixed with the flowing gas in a region downstream from and separate from the region in which the metastable species is formed. Impurity levels are determined quantitatively by the measurement of line and/or band intensity as a function of concentration employing emission spectroscopic techniques.

Method and apparatus for measuring purity of noble gases

DOEpatents

Austin, Robert

2008-04-01

A device for detecting impurities in a noble gas includes a detection chamber and a source of pulsed ultraviolet light. The pulse of the ultraviolet light is transferred into the detection chamber and onto a photocathode, thereby emitting a cloud of free electrons into the noble gas within the detection chamber. The cloud of electrons is attracted to the opposite end of the detection chamber by a high positive voltage potential at that end and focused onto a sensing anode. If there are impurities in the noble gas, some or all of the electrons within the cloud will bond with the impurity molecules and not reach the sensing anode. Therefore, measuring a lower signal at the sensing anode indicates a higher level of impurities while sensing a higher signal indicates fewer impurities. Impurities in the range of one part per billion can be measured by this device.

Unsteady-state transfer of impurities during crystal growth of sucrose in sugarcane solutions

NASA Astrophysics Data System (ADS)

Martins, P. M.; Ferreira, A.; Polanco, S.; Rocha, F.; Damas, A. M.; Rein, P.

2009-07-01

In this work, we present growth rate data of sucrose crystals in the presence of impurities that can be used by both sugar technologists and crystal growth scientists. Growth rate curves measured in a pilot-scale evaporative crystallizer suggest a period of slow growth that follows the seeding of crystals into supersaturated technical solutions. The observed trend was enhanced by adding typical sugarcane impurities such as starch, fructose or dextran to the industrial syrups. Maximum growth rates of sucrose resulted at intermediate rather than high supersaturation levels in the presence of the additives. The effects of the additives on the sucrose solubility and sucrose mass transfer in solution were taken into account to explain the observed crystal growth kinetics. A novel mechanism was identified of unsteady-state adsorption of impurities at the crystal surface and their gradual replacement by the crystallizing solute towards the equilibrium occupation of the active sites for growth. Specifically designed crystallization experiments at controlled supersaturation confirmed this mechanism by showing increasing crystal growth rates with time until reaching a steady-state value for a given supersaturation level and impurity content.

Impurity bound states in fully gapped d-wave superconductors with subdominant order parameters

PubMed Central

Mashkoori, Mahdi; Björnson, Kristofer; Black-Schaffer, Annica M.

2017-01-01

Impurities in superconductors and their induced bound states are important both for engineering novel states such as Majorana zero-energy modes and for probing bulk properties of the superconducting state. The high-temperature cuprates offer a clear advantage in a much larger superconducting order parameter, but the nodal energy spectrum of a pure d-wave superconductor only allows virtual bound states. Fully gapped d-wave superconducting states have, however, been proposed in several cuprate systems thanks to subdominant order parameters producing d + is- or d + id′-wave superconducting states. Here we study both magnetic and potential impurities in these fully gapped d-wave superconductors. Using analytical T-matrix and complementary numerical tight-binding lattice calculations, we show that magnetic and potential impurities behave fundamentally different in d + is- and d + id′-wave superconductors. In a d + is-wave superconductor, there are no bound states for potential impurities, while a magnetic impurity produces one pair of bound states, with a zero-energy level crossing at a finite scattering strength. On the other hand, a d + id′-wave symmetry always gives rise to two pairs of bound states and only produce a reachable zero-energy level crossing if the normal state has a strong particle-hole asymmetry. PMID:28281570

In situ characterization of the oxidative degradation of a polymeric light emitting device

NASA Astrophysics Data System (ADS)

Cumpston, B. H.; Parker, I. D.; Jensen, K. F.

1997-04-01

Light-emitting devices with polymeric emissive layers have great promise for the production of large-area, lightweight, flexible color displays, but short lifetimes currently limit applications. We address mechanisms of bulk polymer degradation in these devices and show through in situ Fourier transform infrared characterization of working light-emitting devices with active layers of poly[2-methoxy,5-(2'-ethyl-hexoxy)-1,4-phenylene vinylene] that oxygen is responsible for the degradation of the polymer film. A mechanism is given based on the formation of singlet oxygen from oxygen impurities in the film via energy transfer from a nonradiative exciton. Fourier transform infrared and x-ray photoelectron spectroscopy results are consistent with the mechanism, involving singlet oxygen attack followed by free radical processes. We further show that oxygen readily diffuses into the active polymer layer, changing the electrical characteristics of the film even at low concentrations. Thus, polyphenylene-vinylene-based light-emitting devices will self-destruct during operation if fabricated without special attention to eliminating oxygen contamination during fabrication and device operation.

Environmental Resistance in the Mars Atmosphere

NASA Astrophysics Data System (ADS)

Pint, Bruce A.; Tortorelli, Peter F.

2005-02-01

The atmosphere of Mars is ~6mbar of total pressure (compared to ~1 bar on Earth) and 95%CO2. Thermodynamic calculations have been made of the partial pressure of oxygen as a function of temperature assuming various impurities in the remaining 5%. These oxygen pressures are sufficient to oxidize most common metals in the 900-1300K range. Therefore, oxidation resistance will be a concern for materials of construction in a high temperature fission reactor on Mars. An additional environmental resistance consideration is internal carburization during exposures in CO2. The effect of low pressure CO2 exposures on the mechanical properties of austenitic alloys is being investigated.

Subsurface segregation of yttria in yttria stabilized zirconia

NASA Astrophysics Data System (ADS)

de Ridder, M.; van Welzenis, R. G.; van der Gon, A. W. Denier; Brongersma, H. H.; Wulff, S.; Chu, W.-F.; Weppner, W.

2002-09-01

The segregation behavior in 3 and 10 mol % polycrystalline yttria stabilized zirconia (YSZ), calcined at temperatures ranging from 300 to 1600 degC, is characterized using low-energy ion scattering (LEIS). In order to be able to separate the Y and Zr LEIS signals, YSZ samples have been prepared using isotopically enriched 94ZrO2 instead of natural zirconia. The samples are made via a special precipitation method at a low temperature. The segregation to the outermost surface layer is dominated by impurities. The increased impurity levels are restricted to this first layer, which underlines the importance of the use of LEIS for this study. For temperatures of 1000 degC and higher, the oxides of the impurities Na, Si, and Ca even cover the surface completely. The performance of a device like the solid oxide fuel cell which has an YSZ electrolyte and a working temperature around 1000 degC, will, therefore, be strongly hampered by these impurities. The reduction of impurities, to prevent accumulation at the surface, will only be effective if the total impurity bulk concentration can be reduced below the 10 ppm level. Due to the presence of the impurities, yttria cannot accumulate in the outermost layer. It does so, in contrast to the general belief, in the subsurface layer and to much higher concentrations than the values reported previously. The difference in the interfacial free energies of Y2O3 and ZrO2 is determined to be -21plus-or-minus3 kJ/mol.

Numerical renormalization group calculation of impurity internal energy and specific heat of quantum impurity models

NASA Astrophysics Data System (ADS)

Merker, L.; Costi, T. A.

2012-08-01

We introduce a method to obtain the specific heat of quantum impurity models via a direct calculation of the impurity internal energy requiring only the evaluation of local quantities within a single numerical renormalization group (NRG) calculation for the total system. For the Anderson impurity model we show that the impurity internal energy can be expressed as a sum of purely local static correlation functions and a term that involves also the impurity Green function. The temperature dependence of the latter can be neglected in many cases, thereby allowing the impurity specific heat Cimp to be calculated accurately from local static correlation functions; specifically via Cimp=(∂Eionic)/(∂T)+(1)/(2)(∂Ehyb)/(∂T), where Eionic and Ehyb are the energies of the (embedded) impurity and the hybridization energy, respectively. The term involving the Green function can also be evaluated in cases where its temperature dependence is non-negligible, adding an extra term to Cimp. For the nondegenerate Anderson impurity model, we show by comparison with exact Bethe ansatz calculations that the results recover accurately both the Kondo induced peak in the specific heat at low temperatures as well as the high-temperature peak due to the resonant level. The approach applies to multiorbital and multichannel Anderson impurity models with arbitrary local Coulomb interactions. An application to the Ohmic two-state system and the anisotropic Kondo model is also given, with comparisons to Bethe ansatz calculations. The approach could also be of interest within other impurity solvers, for example, within quantum Monte Carlo techniques.

Electronic Structure of p- and n-Type Doping Impurities in Cubic Gallium Nitride

NASA Astrophysics Data System (ADS)

Pentaleri, E. A.; Gubanov, V. A.; Fong, C. Y.; Klein, B. M.

1996-03-01

LMTO-TB calculations were performed to investigate the electronic structure of C, Be, Mg, Si, Zn, and Cd substitutional impurities in cubic GaN (c-GaN). The calculations used 128-site supercells consisting of 64-atoms. Empty spheres of two types occupied the remaining sites. Semi-core Ga 3d states were treated explicitly as valence states. Both amphoteric substitutions were considered for C and Si impurities, while only cation-site substitutions were considered for Be, Mg, Zn, and Cd. All metal impurities formed partially occupied impurity states at the VB edge, which may result in p-type conductivity. C and Si impurities substituted at anion sites form sharp resonances in the gap, and are inactive in creating either p- or n-type carriers. Likewise, cation-site C substitutions introduce to the middle of the band gap strongly localized states that are inactive in carrier formation. Cation-site Si substitutions form an impurity sub-band at the CB edge, leading to n-type conductivity. The DOS at the Fermi level for each impurity-doped c-GaN crystal is used to estimate the most effective p-type doping impurities. The wave-function composition, space, and energy localization is analyzed for different impurities via projections onto the orbital basis and atomic coordinational spheres, and by examining calculated charge-density distributions.

Luminescent Method for Porcelain Identification

NASA Astrophysics Data System (ADS)

Platova, R. A.; Rassulov, V. A.; Platov, Yu. T.

2018-05-01

Porcelain identification according to the material type (hard, soft, and bone) was reduced to a system of classification functions that were constructed based on interrelationships of luminescence band intensities of optically active impurity centers (Fe3+ and Mn2+), a molecular center ({UO}_2^{2+}) , and intrinsic defects (O*, oxygen center). Porcelains with different compositions and calcination conditions had different combinations and intensity ratios of bands of optically active centers.

Oxidation of hydrogen halides to elemental halogens

DOEpatents

Rohrmann, Charles A.; Fullam, Harold T.

1985-01-01

A process for oxidizing hydrogen halides having substantially no sulfur impurities by means of a catalytically active molten salt is disclosed. A mixture of the subject hydrogen halide and an oxygen bearing gas is contacted with a molten salt containing an oxidizing catalyst and alkali metal normal sulfates and pyrosulfates to produce an effluent gas stream rich in the elemental halogen and substantially free of sulfur oxide gases.

75 FR 4292 - 2-Propenoic acid, 2-ethylhexyl ester, polymer with ethenylbenzene and 2-methylpropyl 2-methyl-2...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-01-27

... of pesticide use in residential settings. If EPA is able to determine that a finite tolerance is not... elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed in 40 CFR 723.250(d)(2)(ii). 4. The...

75 FR 6583 - Poly(oxy-1,2-ethanediyl), α-hydro-ω-hydroxy-, polymer with 1, 1′-methylene-bis-[4...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-02-10

... in residential settings. If EPA is able to determine that a finite tolerance is not necessary to... composition the atomic elements carbon, hydrogen, and oxygen. 3. The polymer does not contain as an integral part of its composition, except as impurities, any element other than those listed in 40 CFR 723.250(d...

Impact of Pharmaceutical Impurities in Ecstasy Tablets: Gas Chromatography-Mass Spectrometry Study

PubMed Central

Jalali, Amir; Hatamie, Amir; Saferpour, Tahere; Khajeamiri, Alireza; Safa, Tahere; Buazar, Foad

2016-01-01

In this study, a simple and reliable method by gas chromatograph–mass spectrometry (GC–MS) was developed for the fast and regular identification of 3, 4-MDMA impurities in ecstasy tablets. In so doing, 8 samples of impurities were extracted by diethyl ether under alkaline condition and then analyzed by GC–MS. The results revealed high MDMA levels ranging from 37.6% to 57.7%. The GC-MS method showed that unambiguous identification can be achieved for MDMA from 3, 4-methylenedioxyamphetamine (MDA), Amphetamine (AM), methamphetamine (MA) and ketamine (Keta) compounds, respectively. The experimental results indicated the acceptable time window without interfering peaks. It is found that GC-MS was provided a suitable and rapid identification approach for MDMA (Ecstacy) tablets, particularly in the Forensic labs. Consequently, the intense MDMA levels would support the police to develop a simple quantification of impurity in Ecstasy tablets. PMID:27610162

Reduced Moment-Based Models for Oxygen Precipitates and Dislocation Loops in Silicon

NASA Astrophysics Data System (ADS)

Trzynadlowski, Bart

The demand for ever smaller, higher-performance integrated circuits and more efficient, cost-effective solar cells continues to push the frontiers of process technology. Fabrication of silicon devices requires extremely precise control of impurities and crystallographic defects. Failure to do so not only reduces performance, efficiency, and yield, it threatens the very survival of commercial enterprises in today's fiercely competitive and price-sensitive global market. The presence of oxygen in silicon is an unavoidable consequence of the Czochralski process, which remains the most popular method for large-scale production of single-crystal silicon. Oxygen precipitates that form during thermal processing cause distortion of the surrounding silicon lattice and can lead to the formation of dislocation loops. Localized deformation caused by both of these defects introduces potential wells that trap diffusing impurities such as metal atoms, which is highly desirable if done far away from sensitive device regions. Unfortunately, dislocations also reduce the mechanical strength of silicon, which can cause wafer warpage and breakage. Engineers must negotiate this and other complex tradeoffs when designing fabrication processes. Accomplishing this in a complex, modern process involving a large number of thermal steps is impossible without the aid of computational models. In this dissertation, new models for oxygen precipitation and dislocation loop evolution are described. An oxygen model using kinetic rate equations to evolve the complete precipitate size distribution was developed first. This was then used to create a reduced model tracking only the moments of the size distribution. The moment-based model was found to run significantly faster than its full counterpart while accurately capturing the evolution of oxygen precipitates. The reduced model was fitted to experimental data and a sensitivity analysis was performed to assess the robustness of the results. Source code for both models is included. A moment-based model for dislocation loop formation from {311} defects in ion-implanted silicon was also developed and validated against experimental data. Ab initio density functional theory calculations of stacking faults and edge dislocations were performed to extract energies and elastic properties. This allowed the effect of applied stress on the evolution of {311} defects and dislocation loops to be investigated.

Explanation of the conductivity minimum in tin- and tellurium-doped bismuth

NASA Astrophysics Data System (ADS)

Roy, Arpita; Banerjee, Dipali; Bhattacharya, Ramendranarayan

1995-01-01

The presence of a minimum observed in the variation of conductivity of bismuth with impurity concentrations at a constant temperature (4.2 K) has remained unexplained for a long time. An attempt to explain this anomalous behavior is reported here. In order to do so, a calculation has been made to find the change in the number of free carriers in bismuth with the addition of impurities (donors or acceptors). The calculation has been made using simple parabolic bands. It is known that when tin or tellurium atoms are added as impurities to bismuth all of the atoms are ionized. It has been found here that the number of free carriers initially shows a slow rate of decrease (for donors) or a slow rate of increase (for acceptors) as the impurity concentration is increased, as long as the impurity concentration is small, i.e., as long as the shift of the Fermi level is small. For a higher impurity concentration the number of carriers increases at a rate equal to that of the impurity concentration. This finding, combined with the scattering by impurity ions, could explain the anomalous behavior satisfactorily.

Dynamic conductivity modified by impurity resonant states in doping three-dimensional Dirac semimetals

NASA Astrophysics Data System (ADS)

Li, Shuai; Wang, Chen; Zheng, Shi-Han; Wang, Rui-Qiang; Li, Jun; Yang, Mou

2018-04-01

The impurity effect is studied in three-dimensional Dirac semimetals in the framework of a T-matrix method to consider the multiple scattering events of Dirac electrons off impurities. It has been found that a strong impurity potential can significantly restructure the energy dispersion and the density of states of Dirac electrons. An impurity-induced resonant state emerges and significantly modifies the pristine optical response. It is shown that the impurity state disturbs the common longitudinal optical conductivity by creating either an optical conductivity peak or double absorption jumps, depending on the relative position of the impurity band and the Fermi level. More importantly, these conductivity features appear in the forbidden region between the Drude and interband transition, completely or partially filling the Pauli block region of optical response. The underlying physics is that the appearance of resonance states as well as the broadening of the bands leads to a more complicated selection rule for the optical transitions, making it possible to excite new electron-hole pairs in the forbidden region. These features in optical conductivity provide valuable information to understand the impurity behaviors in 3D Dirac materials.

The influence of impurities on the crystal structure and mechanical properties of additive manufactured U–14at.% Nb

DOE PAGES

Wu, Amanda S.; Brown, Donald W.; Clausen, Bjørn; ...

2017-03-01

Uranium-niobium alloys can exist with significantly different microstructures and mechanical properties, heavily influenced by thermomechanical processing history and impurities. In this study, the influence of Ti and other impurities is studied on uranium-14 at.% niobium additively manufactured using laser powder bed fusion. In two different metallic impurity levels were investigated and a Nb equivalent (Nbeq) composition is defined to represent the impurities. Furthermore, in-situ neutron diffraction during compression loading shows that increased Nbeq promotes the formation of γ°-tetragonal phase at the expense of α''-monoclinic phase, resulting in 2 × higher yield strength than water quenched α'' and a strain inducedmore » transformation to α'' with superelastic strains to 4.5%.« less

The influence of impurities on the crystal structure and mechanical properties of additive manufactured U–14at.% Nb

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Amanda S.; Brown, Donald W.; Clausen, Bjørn

Uranium-niobium alloys can exist with significantly different microstructures and mechanical properties, heavily influenced by thermomechanical processing history and impurities. In this study, the influence of Ti and other impurities is studied on uranium-14 at.% niobium additively manufactured using laser powder bed fusion. In two different metallic impurity levels were investigated and a Nb equivalent (Nbeq) composition is defined to represent the impurities. Furthermore, in-situ neutron diffraction during compression loading shows that increased Nbeq promotes the formation of γ°-tetragonal phase at the expense of α''-monoclinic phase, resulting in 2 × higher yield strength than water quenched α'' and a strain inducedmore » transformation to α'' with superelastic strains to 4.5%.« less

Semiconducting behavior of substitutionally doped bilayer graphene

NASA Astrophysics Data System (ADS)

Mousavi, Hamze; Khodadadi, Jabbar; Grabowski, Marek

2018-02-01

In the framework of the Green's functions approach, random tight-binding model and using the coherent potential approximation, electronic characteristics of the bilayer graphene are investigated by exploring various forms of substitutional doping of a single or both layers of the system by either boron and (or) nitrogen atoms. The results for displacement of the Fermi level resemble the behavior of acceptor or donor doping in a conventional semiconductor, dependent on the impurity type and concentration. The particular pattern of doping of just one layer with one impurity type is most efficient for opening a gap within the energy bands which could be tuned directly by impurity concentration. Doping both layers at the same time, each with one impurity type, leads to an anomaly whereby the gap decreases with increasing impurity concentration.

Accurate determination of non-metallic impurities in high purity tetramethylammonium hydroxide using inductively coupled plasma tandem mass spectrometry

NASA Astrophysics Data System (ADS)

Fu, Liang; Xie, Hualin; Shi, Shuyun; Chen, Xiaoqing

2018-06-01

The content of non-metallic impurities in high-purity tetramethylammonium hydroxide (HPTMAH) aqueous solution has an important influence on the yield, electrical properties and reliability of the integrated circuit during the process of chip etching and cleaning. Therefore, an efficient analytical method to directly quantify the content of non-metallic impurities in HPTMAH aqueous solutions is necessary. The present study was aimed to develop a novel method that can accurately determine seven non-metallic impurities (B, Si, P, S, Cl, As, and Se) in an aqueous solution of HPTMAH by inductively coupled plasma tandem mass spectrometry (ICP-MS/MS). The samples were measured using a direct injection method. In the MS/MS mode, oxygen and hydrogen were used as reaction gases in the octopole reaction system (ORS) to eliminate mass spectral interferences during the analytical process. The detection limits of B, Si, P, S, Cl, As, and Se were 0.31, 0.48, 0.051, 0.27, 3.10, 0.008, and 0.005 μg L-1, respectively. The samples were analyzed by the developed method and the sector field inductively coupled plasma mass spectrometry (SF-ICP-MS) was used for contrastive analysis. The values of these seven elements measured using ICP-MS/MS were consistent with those measured by SF-ICP-MS. The proposed method can be utilized to analyze non-metallic impurities in HPTMAH aqueous solution. Table S2 Multiple potential interferences on the analytes. Table S3 Parameters of calibration curve and the detection limit (DL). Table S4 Results obtained for 25% concentration high-purity grade TMAH aqueous solution samples (μg L-1, mean ± standard deviation, n = 10).

Final Technical Report: Effects of Impurities on Fuel Cell Performance and Durability

DOE Office of Scientific and Technical Information (OSTI.GOV)

James G. Goodwin, Jr.; Hector Colon-Mercado; Kitiya Hongsirikarn

2011-11-11

The main objectives of this project were to investigate the effect of a series of potential impurities on fuel cell operation and on the particular components of the fuel cell MEA, to propose (where possible) mechanism(s) by which these impurities affected fuel cell performance, and to suggest strategies for minimizing these impurity effects. The negative effect on Pt/C was to decrease hydrogen surface coverage and hydrogen activation at fuel cell conditions. The negative effect on Nafion components was to decrease proton conductivity, primarily by replacing/reacting with the protons on the Bronsted acid sites of the Nafion. Even though already wellmore » known as fuel cell poisons, the effects of CO and NH3 were studied in great detail early on in the project in order to develop methodology for evaluating poisoning effects in general, to help establish reproducibility of results among a number of laboratories in the U.S. investigating impurity effects, and to help establish lower limit standards for impurities during hydrogen production for fuel cell utilization. New methodologies developed included (1) a means to measure hydrogen surface concentration on the Pt catalyst (HDSAP) before and after exposure to impurities, (2) a way to predict conductivity of a Nafion membranes exposed to impurities using a characteristic acid catalyzed reaction (methanol esterification of acetic acid), and, more importantly, (3) application of the latter technique to predict conductivity on Nafion in the catalyst layer of the MEA. H2-D2 exchange was found to be suitable for predicting hydrogen activation of Pt catalysts. The Nafion (ca. 30 wt%) on the Pt/C catalyst resides primarily on the external surface of the C support where it blocks significant numbers of micropores, but only partially blocks the pore openings of the meso- and macro-pores wherein lie the small Pt particles (crystallites). For this reason, even with 30 wt% Nafion on the Pt/C, few Pt sites are blocked and, hence, are accessible for hydrogen activation. Of the impurities studied, CO, NH3, perchloroethylene (also known as tetrachloroethylene), tetrahydrofuran, diborane, and metal cations had significant negative effects on the components in a fuel cell. While CO has no effect on the Nafion, it significantly poisons the Pt catalyst by adsorbing and blocking hydrogen activation. The effect can be reversed with time once the flow of CO is stopped. NH3 has no effect on the Pt catalyst at fuel cell conditions; it poisons the proton sites on Nafion (by forming NH4+ cations), decreasing drastically the proton conductivity of Nafion. This poisoning can slowly be reversed once the flow of NH3 is stopped. Perchloroethylene has a major effect on fuel cell performance. Since it has little/no effect on Nafion conductivity, its poisoning effect is on the Pt catalyst. However, this effect takes place primarily for the Pt catalyst at the cathode, since the presence of oxygen is very important for this poisoning effect. Tetrahydrofuran was shown not to impact Nafion conductivity; however, it does affect fuel cell performance. Therefore, its primary effect is on the Pt catalyst. The effect of THF on fuel cell performance is reversible. Diborane also can significant affect fuel cell performance. This effect is reversible once diborane is removed from the inlet streams. H2O2 is not an impurity usually present in the hydrogen or oxygen streams to a fuel cell. However, it is generated during fuel cell operation. The presence of Fe cations in the Nafion due to system corrosion and/or arising from MEA production act to catalyze the severe degradation of the Nafion by H2O2. Finally, the presence of metal cation impurities (Na+, Ca 2+, Fe3+) in Nafion from MEA preparation or from corrosion significantly impacts its proton conductivity due to replacement of proton sites. This effect is not reversible. Hydrocarbons, such as ethylene, might be expected to affect Pt or Nafion but do not at a typical fuel cell temperature of 80oC. In the presence of large quantities of hydrogen on the anode side, ethylene is converted to ethane which is very nonreactive. More surprisingly, even more reactive hydrocarbons such as formic acid and acetaldehyde do not appear to react enough with the strong Bronsted acid sites on Nafion at such low temperatures to affect Nafion conductivity properties. These results clearly identify a number of impurities which can have a detrimental impact on fuel cell performance, although some are reversible. Obviously, fuel cells exposed to impurities/poisons which are reversible can recover their original performance capabilities once the impurity flow is stopped. Impurities with irreversible effects should be either minimized in the feed streams, if possible, or new catalytic materials or ion conductors will need to be used to minimize their impact.« less

Chemical trend of acceptor levels of Be, Mg, Zn, and Cd in GaAs, GaP, InP and GaN

NASA Astrophysics Data System (ADS)

Wang, Hao; Chen, An-Ban

2000-03-01

We are investigating the “shallow” acceptor levels in the III-nitride semiconductors theoretically. The k·p Hamiltonians and a model central-cell impurity potential have been used to evaluate the ordering of the ionization energies of impurities Be, Mg, Zn, and Cd in GaN. The impurity potential parameters were obtained from studying the same set of impurities in GaAs. These parameters were then transferred to the calculation for other hosts, leaving only one adjustable screening parameter for each host. This procedure was tested in GaP and InP and remarkably good results were obtained. When applied to GaN, this procedure produced a consistent set of acceptor levels with different k·p Hamiltonians. The calculated ionization energies for Be, Mg, Zn and Cd acceptors in GaN are respectively145, 156, 192, and 312 meV for the zincblende structure, and 229, 250, 320, and 510 meV for the wurtzite structure. These and other results will be discussed.

Oxygen potential of uranium--plutonium oxide as determined by controlled- atmosphere thermogravimetry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Swanson, Gerald C.

1975-10-01

The oxygen-to-metal atom ratio, or O/M, of solid solution uranium- plutonium oxide reactor fuel is a measure of the concentration of crystal defects in the oxide which affect many fuel properties, particularly, fuel oxygen potential. Fabrication of a high-temperature oxygen electrode, employing an electro-active tip of oxygen-deficient solid-state electrolyte, intended to confirm gaseous oxygen potentials is described. Uranium oxide and plutonium oxide O/M reference materials were prepared by in situ oxidation of high purity metals in the thermobalance. A solid solution uranium-plutonium oxide O/M reference material was prepared by alloying the uranium and plutonium metals in a yttrium oxide cruciblemore » at 1200°C and oxidizing with moist He at 250°C. The individual and solid solution oxides were isothermally equilibrated with controlled oxygen potentials between 800 and 1300°C and the equilibrated O/ M ratios calculated with corrections for impurities and buoyancy effects. Use of a reference oxygen potential of -100 kcal/mol to produce an O/M of 2.000 is confirmed by these results. However, because of the lengthy equilibration times required for all oxides, use of the O/M reference materials rather than a reference oxygen potential is recommended for O/M analysis methods calibrations.« less

Impact of hydration state and molecular oxygen on the chemical stability of levothyroxine sodium.

PubMed

Hamad, Mazen Lee; Engen, William; Morris, Kenneth R

2015-05-01

Levothyroxine sodium is an important medication used primarily for treating patients with hypothyroidism. Levothyroxine sodium tablets have been recalled many times since their 1955 introduction to the US market. These recalls resulted from the failure of lots to meet their content uniformity and potency specifications. The purpose of this study is to test the hypothesis that the chemical stability of levothyroxine sodium pentahydrate is compromised upon exposing the dehydrated substance to molecular oxygen. The impact of temperature, oxygen and humidity storage conditions on the stability of solid-state levothyroxine sodium was examined. After exposure to these storage conditions for selected periods of time, high performance liquid chromatography (HPLC) was used to quantify the formation of impurities. The results showed that levothyroxine sodium samples degraded significantly over a 32-day test period when subjected to dry conditions in the presence of molecular oxygen. However, dehydrated samples remained stable when oxygen was removed from the storage chamber. Furthermore, hydrated samples were stable in the presence of oxygen and in the absence of oxygen. These results reveal conditions that will degrade levothyroxine sodium pentahydrate and elucidate measures that can be taken to stabilize the drug substance.

Facile preparation of highly pure KF-ZrF4 molten salt

NASA Astrophysics Data System (ADS)

Zong, Guoqiang; Cui, Zhen-Hua; Zhang, Zhi-Bing; Zhang, Long; Xiao, Ji-Chang

2018-03-01

The preparation of highly pure KF-ZrF4 (FKZr) molten salt, a potential secondary coolant in molten salt reactors, was realized simply by heating a mixture of (NH4)2ZrF6 and KF. X-ray diffraction analysis indicated that the FKZr molten salt was mainly composed of KZrF5 and K2ZrF6. The melting point of the prepared FKZr molten salt was 420-422 °C under these conditions. The contents of all metal impurities were lower than 20 ppm, and the content of oxygen was lower than 400 ppm. This one-step protocol avoids the need for a tedious procedure to prepare ZrF4 and for an additional purification process to remove oxide impurities, and is therefore a convenient, efficient and economic preparation method for high-purity FKZr molten salt.

Carbon, oxygen and intrinsic defect interactions in germanium-doped silicon

NASA Astrophysics Data System (ADS)

Londos, C. A.; Sgourou, E. N.; Chroneos, A.; Emtsev, V. V.

2011-10-01

Production and annealing of oxygen-vacancy (VO) and oxygen-carbon (CiOi, CiOiI) defects in germanium-doped Czochralski-grown silicon (Cz-Si) containing carbon are investigated. All the samples were irradiated with 2 MeV fast electrons. Radiation-produced defects are studied using infrared spectroscopy by monitoring the relevant bands in optical spectra. For the VO defects, it is established that the doping with Ge affects the thermal stability of VO (830 cm-1) defects as well as their fraction converted to VO2 (888 cm-1) defects. In Ge-free samples containing carbon, it was found that carbon impurity atoms do not affect the thermal stability of VO defects, although they affect the fraction of VO defects that is converted to VO2 complexes. Considering the oxygen-carbon complexes, it is established that the annealing of the 862 cm-1 band associated with the CiOi defects is accompanied with the emergence of the 1048 cm-1 band, which has earlier been assigned to the CsO2i center. The evolution of the CiOiI bands is also traced. Ge doping does not seem to affect the thermal stability of the CiOi and CiOiI defects. Density functional theory (DFT) calculations provide insights into the stability of the defect clusters (VO, CiOi, CiOiI) at an atomic level. Both experimental and theoretical results are consistent with the viewpoint that Ge affects the stability of the VO but does not influence the stability of the oxygen-carbon clusters. DFT calculations demonstrate that C attracts both Oi and VO pairs predominately forming next nearest neighbor clusters in contrast to Ge where the interactions with Oi and VO are more energetically favorable at nearest neighbor configurations.

The Role of Sodium in Tuning Product Distribution in Syngas Conversion by Rh Catalysts

DOE PAGES

Yang, Nuoya; Liu, Xinyan; Asundi, Arun S.; ...

2017-10-23

Alkali metal oxides commonly exist as impurities or promoters in syngas conversion catalysts and can significantly influence the activity and selectivity towards higher oxygenate products. In this study, we investigate the effects of sodium oxide on silica-supported Rh catalysts by experimentally introducing different amounts of sodium and monitoring the change in reactivity and CO adsorption behavior. The experimental results combined with density functional theory (DFT) calculations show that sodium selectively blocks step/defect sites on Rh surfaces, leading to reduced activity but higher C 2 oxygenate selectivity. DFT calculations also suggest that sodium present on Rh terrace sites can facilitate COmore » dissociation, potentially increasing C 2 oxygenate production. The overall activity and selectivity toward various products can be changed significantly based on the degree of site blocking by the added sodium.« less

The Role of Sodium in Tuning Product Distribution in Syngas Conversion by Rh Catalysts

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Nuoya; Liu, Xinyan; Asundi, Arun S.

Alkali metal oxides commonly exist as impurities or promoters in syngas conversion catalysts and can significantly influence the activity and selectivity towards higher oxygenate products. In this study, we investigate the effects of sodium oxide on silica-supported Rh catalysts by experimentally introducing different amounts of sodium and monitoring the change in reactivity and CO adsorption behavior. The experimental results combined with density functional theory (DFT) calculations show that sodium selectively blocks step/defect sites on Rh surfaces, leading to reduced activity but higher C 2 oxygenate selectivity. DFT calculations also suggest that sodium present on Rh terrace sites can facilitate COmore » dissociation, potentially increasing C 2 oxygenate production. The overall activity and selectivity toward various products can be changed significantly based on the degree of site blocking by the added sodium.« less

Percolation Magnetism in Ferroelectric Nanoparticles

NASA Astrophysics Data System (ADS)

Golovina, Iryna S.; Lemishko, Serhii V.; Morozovska, Anna N.

2017-06-01

Nanoparticles of potassium tantalate (KTaO3) and potassium niobate (KNbO3) were synthesized by oxidation of metallic tantalum in molten potassium nitrate with the addition of potassium hydroxide. Magnetization curves obtained on these ferroelectric nanoparticles exhibit a weak ferromagnetism, while these compounds are nonmagnetic in a bulk. The experimental data are used as a start point for theoretical calculations. We consider a microscopic mechanism that leads to the emerging of a ferromagnetic ordering in ferroelectric nanoparticles. Our approach is based on the percolation of magnetic polarons assuming the dominant role of the oxygen vacancies. It describes the formation of surface magnetic polarons, in which an exchange interaction between electrons trapped in oxygen vacancies is mediated by magnetic impurity Fe3+ ions. The dependences of percolation radius on concentration of the oxygen vacancies and magnetic defects are determined in the framework of percolation theory.

Application Of Optical Processing For Growth Of Silicon Dioxide

DOEpatents

Sopori, Bhushan L.

1997-06-17

A process for producing a silicon dioxide film on a surface of a silicon substrate. The process comprises illuminating a silicon substrate in a substantially pure oxygen atmosphere with a broad spectrum of visible and infrared light at an optical power density of from about 3 watts/cm.sup.2 to about 6 watts/cm.sup.2 for a time period sufficient to produce a silicon dioxide film on the surface of the silicon substrate. An optimum optical power density is about 4 watts/cm.sup.2 for growth of a 100.ANG.-300.ANG. film at a resultant temperature of about 400.degree. C. Deep level transient spectroscopy analysis detects no measurable impurities introduced into the silicon substrate during silicon oxide production and shows the interface state density at the SiO.sub.2 /Si interface to be very low.

Atomistic mechanisms of ReRAM cell operation and reliability

NASA Astrophysics Data System (ADS)

Pandey, Sumeet C.

2018-01-01

We present results from first-principles-based modeling that captures functionally important physical phenomena critical to cell materials selection, operation, and reliability for resistance-switching memory technologies. An atomic-scale description of retention, the low- and high-resistance states (RS), and the sources of intrinsic cell-level variability in ReRAM is discussed. Through the results obtained from density functional theory, non-equilibrium Green’s function, molecular dynamics, and kinetic Monte Carlo simulations; the role of variable-charge vacancy defects and metal impurities in determining the RS, the LRS-stability, and electron-conduction in such RS is reported. Although, the statistical electrical characteristics of the oxygen-vacancy (Ox-ReRAM) and conductive-bridging RAM (M-ReRAM) are notably different, the underlying similar electrochemical phenomena describing retention and formation/dissolution of RS are being discussed.

Recombination reactions of 5-eV O(3P) atoms on a MgF2 surface

NASA Technical Reports Server (NTRS)

Orient, O. J.; Chutjian, A.; Murad, E.

1990-01-01

A source of hyperthermal, ground-state, impurity-free, atomic oxygen of an energy variable in the range 2-100 eV has been developed. Experimental results are presented of emission spectra in the wavelength range 250-850 nm produced by collisions of 5-eV O(3P) atoms with adsorbed NO and CO molecules on a MgF2 surface.

Toxicity of nano- and micro-sized ZnO particles in human lung epithelial cells

NASA Astrophysics Data System (ADS)

Lin, Weisheng; Xu, Yi; Huang, Chuan-Chin; Ma, Yinfa; Shannon, Katie B.; Chen, Da-Ren; Huang, Yue-Wern

2009-01-01

This is the first comprehensive study to evaluate the cytotoxicity, biochemical mechanisms of toxicity, and oxidative DNA damage caused by exposing human bronchoalveolar carcinoma-derived cells (A549) to 70 and 420 nm ZnO particles. Particles of either size significantly reduced cell viability in a dose- and time-dependent manner within a rather narrow dosage range. Particle mass-based dosimetry and particle-specific surface area-based dosimetry yielded two distinct patterns of cytotoxicity in both 70 and 420 nm ZnO particles. Elevated levels of reactive oxygen species (ROS) resulted in intracellular oxidative stress, lipid peroxidation, cell membrane leakage, and oxidative DNA damage. The protective effect of N-acetylcysteine on ZnO-induced cytotoxicity further implicated oxidative stress in the cytotoxicity. Free Zn2+ and metal impurities were not major contributors of ROS induction as indicated by limited free Zn2+ cytotoxicity, extent of Zn2+ dissociation in the cell culture medium, and inductively-coupled plasma-mass spectrometry metal analysis. We conclude that (1) exposure to both sizes of ZnO particles leads to dose- and time-dependent cytotoxicity reflected in oxidative stress, lipid peroxidation, cell membrane damage, and oxidative DNA damage, (2) ZnO particles exhibit a much steeper dose-response pattern unseen in other metal oxides, and (3) neither free Zn2+ nor metal impurity in the ZnO particle samples is the cause of cytotoxicity.

Effect of nonmagnetic impurities on s+/- superconductivity in the presence of incipient bands

NASA Astrophysics Data System (ADS)

Chen, Xiao; Mishra, Vivek; Maiti, Saurabh; Hirschfeld, Peter

Several Fe chalcogenide superconductors without hole pockets at the Fermi level display high temperature superconductivity, in apparent contradiction to naive spin fluctuation pairing arguments. Recently, scanning tunneling microscopy measurements have measured the influence of impurities on some of these materials, and claimed that non-magnetic impurities do not create in-gap states, leading to the conclusion that the gap must be s+ +, i.e. conventional s wave with no gap sign change. Here we present various ways sign-changing gaps can be consistent with the absence of such bound states. In particular, we calculate the bound states for an s+/- system with a hole pocket below the Fermi level, and show that the nonmagnetic impurity bound state energy generically tracks the gap edge in the system, thereby rendering it unobservable. A failure to observe a bound state in the case of a nonmagnetic impurity can therefore not be used as an argument to exclude sign-changing pairing states. XC, SM and PJH were supported by NSF-DMR-1407502. VM was supported by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy.

Spin-dependent tunneling recombination in heterostructures with a magnetic layer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Denisov, K. S., E-mail: denisokonstantin@gmail.com; Rozhansky, I. V.; Averkiev, N. S.

We propose a mechanism for the generation of spin polarization in semiconductor heterostructures with a quantum well and a magnetic impurity layer spatially separated from it. The spin polarization of carriers in a quantum well originates from spin-dependent tunneling recombination at impurity states in the magnetic layer, which is accompanied by a fast linear increase in the degree of circular polarization of photoluminescence from the quantum well. Two situations are theoretically considered. In the first case, resonant tunneling to the spin-split sublevels of the impurity center occurs and spin polarization is caused by different populations of resonance levels in themore » quantum well for opposite spin projections. In the second, nonresonant case, the spin-split impurity level lies above the occupied states of electrons in the quantum well and plays the role of an intermediate state in the two-stage coherent spin-dependent recombination of an electron from the quantum well and a hole in the impurity layer. The developed theory allows us to explain both qualitatively and quantitatively the kinetics of photoexcited electrons in experiments with photoluminescence with time resolution in Mn-doped InGaAs heterostructures.« less

Analysis of refill liquids for electronic cigarettes.

PubMed

Etter, Jean-François; Zäther, Eva; Svensson, Sofie

2013-09-01

To assess levels of nicotine, nicotine degradation products and some specific impurities in commercial refill liquids for electronic cigarettes. We analyzed 20 models of 10 of the most popular brands of refill liquids, using gas and liquid chromatography. We assessed nicotine content, content of the known nicotine degradation products and impurities, and presence of ethylene glycol and diethylene glycol. The nicotine content in the bottles corresponded closely to the labels on the bottles. The levels of nicotine degradation products represented 0-4.4% of those for nicotine, but for most samples the level was 1-2%. Cis-N-oxide, trans-N-oxide, myosmine, anatabine and anabasine were the most common additional compounds found. Neither ethylene glycol nor diethylene glycol were detected. The nicotine content of electronic cigarette refill bottles is close to what is stated on the label. Impurities are detectable in several brands above the level set for nicotine products in the European Pharmacopoeia, but below the level where they would be likely to cause harm. © 2013 Society for the Study of Addiction.

Recent trends in the impurity profile of pharmaceuticals

PubMed Central

Pilaniya, Kavita; Chandrawanshi, Harish K.; Pilaniya, Urmila; Manchandani, Pooja; Jain, Pratishtha; Singh, Nitin

2010-01-01

Various regulatory authorities such as the International Conference on Harmonization (ICH), the United States Food and Drug administration (FDA), and the Canadian Drug and Health Agency (CDHA) are emphasizing on the purity requirements and the identification of impurities in Active Pharmaceutical Ingredients (APIs). The various sources of impurity in pharmaceutical products are — reagents, heavy metals, ligands, catalysts, other materials like filter aids, charcoal, and the like, degraded end products obtained during \\ after manufacturing of bulk drugs from hydrolysis, photolytic cleavage, oxidative degradation, decarboxylation, enantiomeric impurity, and so on. The different pharmacopoeias such as the British Pharmacopoeia, United State Pharmacopoeia, and Indian Pharmacopoeia are slowly incorporating limits to allowable levels of impurities present in APIs or formulations. Various methods are used to isolate and characterize impurities in pharmaceuticals, such as, capillary electrophoresis, electron paramagnetic resonance, gas–liquid chromatography, gravimetric analysis, high performance liquid chromatography, solid-phase extraction methods, liquid–liquid extraction method, Ultraviolet Spectrometry, infrared spectroscopy, supercritical fluid extraction column chromatography, mass spectrometry, Nuclear magnetic resonance (NMR) spectroscopy, and RAMAN spectroscopy. Among all hyphenated techniques, the most exploited techniques for impurity profiling of drugs are Liquid Chromatography (LC)-Mass Spectroscopy (MS), LC-NMR, LC-NMR-MS, GC-MS, and LC-MS. This reveals the need and scope of impurity profiling of drugs in pharmaceutical research. PMID:22247862

Negative quantum capacitance induced by midgap states in single-layer graphene.

PubMed

Wang, Lin; Wang, Yang; Chen, Xiaolong; Zhu, Wei; Zhu, Chao; Wu, Zefei; Han, Yu; Zhang, Mingwei; Li, Wei; He, Yuheng; Xiong, Wei; Law, Kam Tuen; Su, Dangsheng; Wang, Ning

2013-01-01

We demonstrate that single-layer graphene (SLG) decorated with a high density of Ag adatoms displays the unconventional phenomenon of negative quantum capacitance. The Ag adatoms act as resonant impurities and form nearly dispersionless resonant impurity bands near the charge neutrality point (CNP). Resonant impurities quench the kinetic energy and drive the electrons to the Coulomb energy dominated regime with negative compressibility. In the absence of a magnetic field, negative quantum capacitance is observed near the CNP. In the quantum Hall regime, negative quantum capacitance behavior at several Landau level positions is displayed, which is associated with the quenching of kinetic energy by the formation of Landau levels. The negative quantum capacitance effect near the CNP is further enhanced in the presence of Landau levels due to the magnetic-field-enhanced Coulomb interactions.

Negative Quantum Capacitance Induced by Midgap States in Single-layer Graphene

PubMed Central

Wang, Lin; Wang, Yang; Chen, Xiaolong; Zhu, Wei; Zhu, Chao; Wu, Zefei; Han, Yu; Zhang, Mingwei; Li, Wei; He, Yuheng; Xiong, Wei; Law, Kam Tuen; Su, Dangsheng; Wang, Ning

2013-01-01

We demonstrate that single-layer graphene (SLG) decorated with a high density of Ag adatoms displays the unconventional phenomenon of negative quantum capacitance. The Ag adatoms act as resonant impurities and form nearly dispersionless resonant impurity bands near the charge neutrality point (CNP). Resonant impurities quench the kinetic energy and drive the electrons to the Coulomb energy dominated regime with negative compressibility. In the absence of a magnetic field, negative quantum capacitance is observed near the CNP. In the quantum Hall regime, negative quantum capacitance behavior at several Landau level positions is displayed, which is associated with the quenching of kinetic energy by the formation of Landau levels. The negative quantum capacitance effect near the CNP is further enhanced in the presence of Landau levels due to the magnetic-field-enhanced Coulomb interactions. PMID:23784258

Geochemical studies of fluoride and other water quality parameters of ground water in Dhule region Maharashtra, India.

PubMed

Patil, Dilip A; Deshmukh, Prashant K; Fursule, Ravindra A; Patil, Pravin O

2010-07-01

This study has been carried out to find out the water pollutants and to test the suitability of water for drinking and irrigation purposes in Dhule and surrounding areas in Maharashtra State in India. The analysis was carried out for the parameters pH, DO (dissolved oxygen), BOD (biological oxygen demand), Cl-, NO3-, F-, S(2)-, total alkalinity, total solid, total dissolved solids (TDS), total suspended solids (TSS), total hardness, calcium, magnesium, carbonate and noncarbonate hardness, and concentrations of calcium and magnesium. These parameters were compared against the standards laid down by World Health Organization (WHO) and Indian Council of Medical Research (ICMR) for drinking water quality. High levels of NO(3)-, Cl-, F-, S(2)-, total solid, TDS, TSS, total hardness, magnesium and calcium have been found in the collected samples. From these observations, it has been found that fluoride is present as per the permissible limit (WHO 2003) in some of the villages studied, but both fluoride and nitrate levels are unacceptable in drinking water samples taken from several villages in Dhule. This is a serious problem and, therefore, requires immediate attention. Excess of theses impurities in water causes many diseases in plants and animals. This study has been carried out to find out the water pollutants and to test the suitability of water for drinking and irrigation purposes in Dhule and surrounding areas in Maharashtra.

Effect of Cobalt Concentration and Oxygen Vacancy on Magnetism of Co Doped ZnO Nanorods.

PubMed

Li, Congli; Che, Ping; Sun, Changyan; Li, Wenjun

2016-03-01

Zn(1-x)Co(x)O (x = 0-0.07) single-crystalline nanorods were prepared by a modified microemulsion route. The crystalline structure, morphology, optical, and hysteresis loop at low and room temperature of as-prepared materials were characterized by XRD, TEM, PL spectra, and magnetic measurement respectively. The nanorods are 80-250 nm in diameter and about 3 μm in length. X-ray diffraction data, TEM images confirm that the materials synthesized in optimal conditions are ZnO:Co single crystalline solid solution without any impurities related to Co. The PL spectra show that the ferromagnetic samples exhibit strong Zn interstitials and oxygen vacancy emission indicating defects may stabilize ferromagnetic order in the obtained diluted magnetic semiconductors. Magnetic measurements show that the Zn(1-x)Co(x)O nanorods exist obvious ferromagnetic characteristics with T(c) above 300 K. M(s) and coercivities first increase and then decrease with dopant concentration increasing, reaching the highest for 3% doping level. The structural and magnetic properties of these samples support the hypothesis that the FM of DMS nanorods is due to a defect mediated mechanism instead of cobalt nanoclusters and carrier mediated.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuraptsev, A. S., E-mail: aleksej-kurapcev@yandex.ru; Sokolov, I. M.

We develop a consistent quantum theory of the collective effects that take place when electromagnetic radiation interacts with a dense ensemble of impurity centers embedded in a transparent dielectric and placed in a Fabry–Perot cavity. We have calculated the spontaneous decay dynamics of an excited impurity atom as a specific example of applying the developed general theory. We analyze the dependence of the decay rate on the density of impurity centers and the sample sizes as well as on the characteristic level shifts of impurity atoms caused by the internal fields of the dielectric. We show that a cavity canmore » affect significantly the pattern of collective processes, in particular, the lifetimes of collective states.« less

NaK Plugging Meter Design for the Feasibility Test Loops

NASA Technical Reports Server (NTRS)

Pearson, J. Boise; Godfroy, Thomas J.; Reid, Robert S.; Polzin, Kurt A.

2008-01-01

The design and predicted performance of a plugging meter for use in the measurement of NaK impurity levels are presented. The plugging meter is incorporated into a Feasibility Test Loop (FTL), which is a small pumped-NaK loop designed to enable the rapid, small-scale evaluation of techniques such as in situ purification methods and to permit the measurement of bulk material transport effects (not mechanisms) under flow conditions that are representative of a fission surface power reactor. The FTL operates at temperatures similar to those found in a reactor, with a maximum hot side temperature of 900 K and a corresponding cold side temperature of 860 K. In the plugging meter a low flow rate bypass loop is cooled until various impurities (primarily oxides) precipitate out of solution. The temperatures at which these impurities precipitate are indicative of the level of impurities in the NaK. The precipitates incrementally plug a small orifice in the bypass loop, which is detected by monitoring changes in the liquid metal flow rate.

Impurity profiling of trinitrotoluene using vacuum-outlet gas chromatography-mass spectrometry.

PubMed

Brust, Hanneke; Willemse, Sander; Zeng, Tuoyu; van Asten, Arian; Koeberg, Mattijs; van der Heijden, Antoine; Bolck, Annabel; Schoenmakers, Peter

2014-12-29

In this work, a reliable and robust vacuum-outlet gas chromatography-mass spectrometry (GC-MS) method is introduced for the identification and quantification of impurities in trinitrotoluene (TNT). Vacuum-outlet GC-MS allows for short analysis times; the analysis of impurities in TNT was performed in 4min. This study shows that impurity profiling of TNT can be used to investigate relations between TNT samples encountered in forensic casework. A wide variety of TNT samples were analyzed with the developed method. Dinitrobenzene, dinitrotoluene, trinitrotoluene and amino-dinitrotoluene isomers were detected at very low levels (<1wt.%) by applying the MS in selected-ion monitoring (SIM) mode. Limits of detection ranged from 6ng/mL for 2,6-dinitrotoluene to 43ng/mL for 4-amino-2,6-dinitrotoluene. Major impurities in TNT were 2,4-dinitrotoluene and 2,3,4-trinitrotoluene. Impurity profiles based on seven compounds showed to be useful to TNT samples from different sources. Statistical analysis of these impurity profiles using likelihood ratios demonstrated the potential to investigate whether two questioned TNT samples encountered in forensic casework are from the same source. Copyright © 2014 Elsevier B.V. All rights reserved.

Characterization and Mitigation of ICRF Antenna - Plasma Edge Interaction

NASA Astrophysics Data System (ADS)

Hong, Rongjie; Tynan, George; Wukitch, Steve; Lin, Yijun; Terry, Jim; Chilenski, M.; Golfinopoulos, T.; Hubbard, A.; Mumgaard, R. T.; Perkins, R.; Reinke, M. L.; Alcator C-Mod Team

2017-10-01

Recent experiments reveal that RF-induced potentials (VRF) in the SOL and impurity source at the antenna can be reduced to background levels via optimizing the power ratio between the inner and outer current straps, Pcent /Pout . Experiments indicate the antenna impurity source reduction for the field aligned antenna is due to geometrical alignment rather than electrical symmetry. Additional experiments performed without an optimized Pcent /Pout showed that VRF and the associated convection cells do not influence the impurity penetration or core impurity confinement. These results suggest the core impurity contamination associated with ICRF heating is dominated by an increased impurity source rather than a change in impurity transport. Further, the convective cell strength was expected to scale inversely with B-field. The observed poloidal velocity (measure of convective cell strength), however, decreased less than expected. In addition, the measured maximum VRF increased and penetrated farther into the SOL at higher B-field and plasma current. Results also suggest VRF is strongly influenced by the SOL plasma parameters rather than by RF parameters. Work supported by the U.S. DoE, Office of Science, Office of Fusion Energy Sciences, User Facility Alcator C-Mod under DE-FC02-99ER54512 and DE-SC 0010720.

Role of impurities on the optical properties of rectangular graphene flakes

NASA Astrophysics Data System (ADS)

Sadeq, Z. S.; Muniz, Rodrigo A.; Sipe, J. E.

2018-01-01

We study rectangular graphene flakes using mean field states as the basis for a configuration interaction calculation, which allows us to analyze the low lying electronic excited states including electron correlations beyond the mean field level. We find that the lowest energy transition is polarized along the long axis of the flake, but the charge distributions involved in these transitions are invariably localized on the zigzag edges. We also investigate the impact of both short and long range impurity potentials on the optical properties of these systems. We predict that even a weak impurity localized at a zigzag edge of the flake can have a significant—and often dramatic—effect on its optical properties. This is in contrast to impurities localized at armchair edges or central regions of the flake, for which we predict almost no change to the optical properties of the flake even with strong impurity potentials.

The effect of shallow vs. deep level doping on the performance of thermoelectric materials

NASA Astrophysics Data System (ADS)

Song, Qichen; Zhou, Jiawei; Meroueh, Laureen; Broido, David; Ren, Zhifeng; Chen, Gang

2016-12-01

It is well known that the efficiency of a good thermoelectric material should be optimized with respect to doping concentration. However, much less attention has been paid to the optimization of the dopant's energy level. Thermoelectric materials doped with shallow levels may experience a dramatic reduction in their figures of merit at high temperatures due to the excitation of minority carriers that reduces the Seebeck coefficient and increases bipolar heat conduction. Doping with deep level impurities can delay the excitation of minority carriers as it requires a higher temperature to ionize all dopants. We find through modeling that, depending on the material type and temperature range of operation, different impurity levels (shallow or deep) will be desired to optimize the efficiency of a thermoelectric material. For different materials, we further clarify where the most preferable position of the impurity level within the bandgap falls. Our research provides insight on why different dopants often affect thermoelectric transport properties differently and directions in searching for the most appropriate dopants for a thermoelectric material in order to maximize the device efficiency.

Identification and Characterization of Asulam Impurities in Self Made Bulk Batch Synthesis and Quantification by RP-HPLC Method.

PubMed

Mahaboob Basha, D; Venkata Reddy, G; Gopi Krishna, Y; Kumara Swamy, B E; Vijay, Rajani

2018-04-19

The first approach of this research paper explores the simultaneous characterization and determination of theAsulam active ingredient and its associated nine impurities in bulk batch production by the gradient reverse-phase high-performance liquid chromatographic (RP-HPLC) method. The best separation from its potential impurities and reproducible method was achieved by selecting the Cosmosil C-18 (250 × 4.6 mm, 5 μm particle size) analytical column with a run time of 40 min. The pumping chromatographic mobile phase was composed of 0.1% formic acid in milli-Q water (pH ~2.72) and methanol (80 + 20, v/v). An ambient column-oven temperature and UV detection at 260 nm were used. For this broad resolution, a gradient program was employed at a flow rate of 1.20 mL/min. All potential related substances in Asulam bulk manufacturing were ascertained by mass, proton nuclear magnetic resonance, and infrared spectroscopy. The developed HPLC method was validated with respect to linearity (25.64-151.83 mg/L for Asulam and 0.71-16.29, 1.02-12.26, 1.01-20.29, 0.60-10.01, 1.04-16.65, 0.94-22.47, 0.93-16.60, 1.00-12.45, 1.00-12.45, and 0.71-12.17 mg/L for Impurities A to I with a correlation coefficient 0.999 for Asulam and all the impurities), precision (RSD, % for active analyte Asulam and impurities were ˂2%), accuracy (percent recovery for Asulam at two levels ranged from 99.28 to 99.35%, and for Impurities A to I, it was 93.44 to 101.41%), and specificity. Hence, this simple and reliable HPLC method was able to determine the purity of Asulam active analyte and the level of impurities in bulk batch synthesis. By using this quantified procedure, five self-made production batches were analyzed simultaneously.

Thermodynamic Modeling and Optimization of the Copper Flash Converting Process Using the Equilibrium Constant Method

NASA Astrophysics Data System (ADS)

Li, Ming-zhou; Zhou, Jie-min; Tong, Chang-ren; Zhang, Wen-hai; Chen, Zhuo; Wang, Jin-liang

2018-05-01

Based on the principle of multiphase equilibrium, a mathematical model of the copper flash converting process was established by the equilibrium constant method, and a computational system was developed with the use of MetCal software platform. The mathematical model was validated by comparing simulated outputs, industrial data, and published data. To obtain high-quality blister copper, a low copper content in slag, and increased impurity removal rate, the model was then applied to investigate the effects of the operational parameters [oxygen/feed ratio (R OF), flux rate (R F), and converting temperature (T)] on the product weights, compositions, and the distribution behaviors of impurity elements. The optimized results showed that R OF, R F, and T should be controlled at approximately 156 Nm3/t, within 3.0 pct, and at approximately 1523 K (1250 °C), respectively.

Catalytic conversion wood syngas to synthetic aviation turbine fuels over a multifunctional catalyst.

PubMed

Yan, Qiangu; Yu, Fei; Liu, Jian; Street, Jason; Gao, Jinsen; Cai, Zhiyong; Zhang, Jilei

2013-01-01

A continuous process involving gasification, syngas cleaning, and Fischer-Tropsch (FT) synthesis was developed to efficiently produce synthetic aviation turbine fuels (SATFs). Oak-tree wood chips were first gasified to syngas over a commercial pilot plant downdraft gasifier. The raw wood syngas contains about 47% N(2), 21% CO, 18% H(2), 12% CO(2,) 2% CH(4) and trace amounts of impurities. A purification reaction system was designed to remove the impurities in the syngas such as moisture, oxygen, sulfur, ammonia, and tar. The purified syngas meets the requirements for catalytic conversion to liquid fuels. A multi-functional catalyst was developed and tested for the catalytic conversion of wood syngas to SATFs. It was demonstrated that liquid fuels similar to commercial aviation turbine fuels (Jet A) was successfully synthesized from bio-syngas. Copyright © 2012 Elsevier Ltd. All rights reserved.

Stability of boron-doped graphene/copper interface: DFT, XPS and OSEE studies

NASA Astrophysics Data System (ADS)

Boukhvalov, D. W.; Zhidkov, I. S.; Kukharenko, A. I.; Slesarev, A. I.; Zatsepin, A. F.; Cholakh, S. O.; Kurmaev, E. Z.

2018-05-01

Two different types of boron-doped graphene/copper interfaces synthesized using two different flow rates of Ar through the bubbler containing the boron source were studied. X-ray photoelectron spectra (XPS) and optically stimulated electron emission (OSEE) measurements have demonstrated that boron-doped graphene coating provides a high corrosion resistivity of Cu-substrate with the light traces of the oxidation of carbon cover. The density functional theory calculations suggest that for the case of substitutional (graphitic) boron-defect only the oxidation near boron impurity is energetically favorable and creation of the vacancies that can induce the oxidation of copper substrate is energetically unfavorable. In the case of non-graphitic boron defects oxidation of the area, a nearby impurity is metastable that not only prevent oxidation but makes boron-doped graphene. Modeling of oxygen reduction reaction demonstrates high catalytic performance of these materials.

Design of Ultra-High Temperature Ceramics for Improved Performance

DTIC Science & Technology

2009-02-28

e.g., grain boundary chemistry or change in impurity concentrations) or physical (e.g., residual stress) effects. 600 co 500 a. oi400 c CD i...SA037 Effects of oxygen content on the properties of supcr-high-teiiiperature resistant Si-AI- C fibers D.f. Zhao (National University of Defense...of Technology, China) 15:05 S A034 Oxyacetylene ablation behavior of carbon fibers reinforced carbon matrix and ultra-high temperature

Electron Emission and Ion Desorption Spectroscopy of Clean and Oxidized Ti(0001).

DTIC Science & Technology

1984-03-30

of science and technology ranging from electrocatalysis and photocatalysis to medicine. In the former cases, Ti oxides are used both as active...the bulk hydrogen . The only impurity left after this procedure was surface hydrogen , evidenced by UPS (17) and ESD-TOF (time-of-flight) measurements...The surface concentration of hydrogen could be significantly reduced by slight exposure to oxygen (, 4 L) followed by heating to ’- 7000C and quenching

Atomic and electronic structure of oxygen vacancies and Nb-impurity in SrTiO3

NASA Astrophysics Data System (ADS)

Hamid, A. S.

2009-12-01

We present the results of a first-principle full-potential linearized augmented plane wave (FLAPW) method to study the effect of defects on the electronic structure of SrTiO3. In addition, the relaxation of nearest neighbor atoms around those defects were calculated self-consistently. The calculations were performed using the local (spin) density approximations (L(S)DA), for the exchange-correlation potential. SrTiO3 was found to experience an insulator-to-metal transition upon the formation of oxygen vacancies or the substitution of Nb at the Ti site. The formation of oxygen divacancy disclosed additional states below the conduction band edge. The crystalline lattice relaxation showed displacements of atoms in rather large defective region. The magnitudes of atomic movements, however, were not large, normally not exceeding 0.15 Å. Our results were compared to the available experimental observations.

Industrial grade versus scientific pure: Influence on melt properties

NASA Astrophysics Data System (ADS)

Jonas, I.; Hembree, W.; Yang, F.; Busch, R.; Meyer, A.

2018-04-01

Viscosity, density, and the undercooling ability of the Zr-based bulk glass forming melt, which was manufactured in two different degrees of purity, have been studied. Investigations have been carried out by means of Couette rheometry and electrostatic and electromagnetic levitation with the latter under microgravity conditions. We found that oxygen and impurities present in industrial grade metals do not significantly alter the melt viscosity and density, while they clearly affect the undercooling ability. Comparing container based and containerless results showed that Couette rheometry can be applied in the temperature range between 1150 K and 1375 K, where it provides reliable data, but only at a rather low oxygen content. Higher oxygen contents, as in the case of the industrial grade alloy, cause measurement artefacts. In the case of Zr59.3Cu28.8Al10.4Nb1.5 alloys, these findings allow a better localization of the key factors dominating the glass forming ability.

A study of Lux-Flood acid-base reactions in KBr melts at 800°C

NASA Astrophysics Data System (ADS)

Rebrova, T. P.; Cherginets, V. L.; Ponomarenko, T. V.

2009-11-01

The dissociation of CO{3/2-} (p K = 2.4 ± 0.2) and precipitation of MgO (p L MgO = 10.66 ± 0.1) in a KBr melt at 800°C were studied potentiometrically with the use of a Pt(O2)|ZrO2|(Y2O3) membrane oxygen electrode. The direct calibration of the electrochemical circuit allowed only the equilibrium concentration of O2- (of strong bases) to be determined in the melt. The total concentration of oxygen-containing impurities, including CO{3/2-} and CO{4/2-} weak bases, can be found by the potentiometric titration of a sample of KBr by adding MgCl2 (Mg2+), a strong Lux-Flood acid, which causes the decomposition of these oxygen-containing anions. This reaction can also be used to remove oxo anions from alkali metal halide melts.

Non-linear optical response of an impurity in a cylindrical quantum dot under the action of a magnetic field

NASA Astrophysics Data System (ADS)

Portacio, Alfonso A.; Rodríguez, Boris A.; Villamil, Pablo

2017-04-01

The linear and nonlinear optical response in a cylindrical quantum dot (CQD) of GaAs / Ga0.6Al0.4 As with a donor impurity in a uniform magnetic field applied in the axial direction of the cylinder is studied theoretically. The calculations were carried out in approximations of effective mass and two-level quantum systems. Using the variational method, the binding energies and the wave functions of the 1s-like y 2pz-like states for different positions of the impurity inside the CQD were found. It was found that the binding energy is greatest in the center of the CQD and diminishes as the impurity moves radially and/or axially. The optical rectification, the change in the refractive index, and the optical absorption were studied as functions of the energy of a photon incident on the CQD and different intensities of the magnetic field, with an impurity located at various positions. It was found that in a CDQ with an impurity inside, the effect of the variation of the intensity of the magnetic field on the optical response is much less than the effect produced by the variation of the position of the impurity. The physical reason for this behavior is that in nanostructures with impurities the Coulomb confinement is stronger than the magnetic confinement. It was also found that when the impurity is in the center of the quantum dot, the optical rectification coefficient is zero, due to the symmetry that the wave function of the impurity exhibits at this geometric point. When the impurity moves in the axial direction, the symmetry is broken and the optical rectification coefficient is different from zero, and its value increases as the impurity moves away from the center of the CQD.

Energy levels scheme simulation of divalent cobalt doped bismuth germanate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andreici, Emiliana-Laura, E-mail: andreicilaura@yahoo.com; Petkova, Petya; Avram, Nicolae M.

The aim of this paper is to simulate the energy levels scheme for Bismuth Germanate (BGO) doped with divalent cobalt, in order to give a reliable explanation for spectral experimental data. In the semiempirical crystal field theory we first modeled the Crystal Field Parameters (CFPs) of BGO:Cr{sup 2+} system, in the frame of Exchange Charge Model (ECM), with actually site symmetry of the impurity ions after doping. The values of CFPs depend on the geometry of doped host matrix and by parameter G of ECM. First, we optimized the geometry of undoped BGO host matrix and afterwards, that of dopedmore » BGO with divalent cobalt. The charges effect of ligands and covalence bonding between cobalt cations and oxygen anions, in the cluster approach, also were taken into account. With the obtained values of the CFPs we simulate the energy levels scheme of cobalt ions, by diagonalizing the matrix of the doped crystal Hamiltonian. Obviously, energy levels and estimated Racah parameters B and C were compared with the experimental spectroscopic data and discussed. Comparison of obtained results with experimental data shows quite satisfactory, which justify the model and simulation schemes used for the title system.« less

A system for measuring thermal activation energy levels in silicon by thermally stimulated capacitance

NASA Technical Reports Server (NTRS)

Cockrum, R. H.

1982-01-01

One method being used to determine energy level(s) and electrical activity of impurities in silicon is described. The method is called capacitance transient spectroscopy (CTS). It can be classified into three basic categories: the thermally stimulated capacitance method, the voltage-stimulated capacitance method, and the light-stimulated capacitance method; the first two categories are discussed. From the total change in capacitance and the time constant of the capacitance response, emission rates, energy levels, and trap concentrations can be determined. A major advantage of using CTS is its ability to detect the presence of electrically active impurities that are invisible to other techniques, such as Zeeman effect atomic absorption, and the ability to detect more than one electrically active impurity in a sample. Examples of detection of majority and minority carrier traps from gold donor and acceptor centers in silicon using the capacitance transient spectrometer are given to illustrate the method and its sensitivity.

Impurity-generated non-Abelions

NASA Astrophysics Data System (ADS)

Simion, G.; Kazakov, A.; Rokhinson, L. P.; Wojtowicz, T.; Lyanda-Geller, Y. B.

2018-06-01

Two classes of topological superconductors and Majorana modes in condensed matter systems are known to date: one in which disorder induced by impurities strongly suppresses topological superconducting gap and is detrimental to Majorana modes, and another where Majorana fermions are protected by a disorder-robust topological superconductor gap. Observation and control of Majorana fermions and other non-Abelions often requires a symmetry of an underlying system leading to a gap in the single-particle or quasiparticle spectra. In semiconductor structures, impurities that provide charge carriers introduce states into the gap and enable conductance and proximity-induced superconductivity via the in-gap states. Thus a third class of topological superconductivity and Majorana modes emerges, in which topological superconductivity and Majorana fermions appear exclusively when impurities generate in-gap states. We show that impurity-enabled topological superconductivity is realized in a quantum Hall ferromagnet, when a helical domain wall is coupled to an s -wave superconductor. As an example of emergence of topological superconductivity in quantum Hall ferromagnets, we consider the integer quantum Hall effect in Mn-doped CdTe quantum wells. Recent experiments on transport through the quantum Hall ferromagnet domain wall in this system indicated a vital role of impurities in the conductance, but left unresolved the question whether impurities preclude generation of Majorana fermions and other non-Abelions in such systems in general. Here, solving a general quantum-mechanical problem of impurity bound states in a system of spin-orbit coupled Landau levels, we demonstrate that impurity-induced Majorana modes emerge at boundaries between topological and conventional superconducting states generated in a domain wall due to proximity to an s superconductor. We consider both short-range disorder and a smooth random potential. The phase diagram of the system is defined by characteristic disorder, gate voltage induced angular momentum splitting of impurity levels, and by a proximity superconducting gap. The phase diagram exhibits two ranges of gate voltage with conventional superconducting order separated by a gate voltage range with topological superconductivity. We show that electrostatic control of domain walls in an integer quantum Hall ferromagnet allows manipulation of Majorana fermions. Ferromagnetic transitions in the fractional quantum Hall regime may lead to the formation and electrostatic control of higher order non-Abelian excitations.

40 CFR 158.340 - Discussion of formation of impurities.

Code of Federal Regulations, 2011 CFR

2011-07-01

... range of levels) of these impurities. (iii) The intended reactions and side reactions which may occur in... reactions. (iv) The possible degradation of the ingredients in the product after its production but prior to its use. (v) Post-production reactions between the ingredients in the product. (vi) The possible...

40 CFR 158.340 - Discussion of formation of impurities.

Code of Federal Regulations, 2010 CFR

2010-07-01

... range of levels) of these impurities. (iii) The intended reactions and side reactions which may occur in... reactions. (iv) The possible degradation of the ingredients in the product after its production but prior to its use. (v) Post-production reactions between the ingredients in the product. (vi) The possible...

Thermodynamic Considerations of Direct Oxygen Removal from Titanium by Utilizing the Deoxidation Capability of Rare Earth Metals

NASA Astrophysics Data System (ADS)

Okabe, Toru H.; Zheng, Chenyi; Taninouchi, Yu-ki

2018-06-01

Oxygen removal from metallic Ti is extremely difficult and, currently, there is no commercial process for effectively deoxidizing Ti or its alloys. The oxygen concentration in Ti scraps is normally higher than that in virgin metals such as in Ti sponges produced by the Kroll process. When scraps are remelted with virgin metals for producing primary ingots of Ti or its alloys, the amount of scrap that can be used is limited owing to the accumulation of oxygen impurities. Future demands of an increase in Ti production and of mitigating environmental impacts require that the amount of scrap recycled as a feed material of Ti ingots should also increase. Therefore, it is important to develop methods for removing oxygen directly from Ti scraps. In this study, we evaluated the deoxidation limit for β-Ti using Y or light rare earth metals (La, Ce, Pr, or Nd) as a deoxidant. Thermodynamic considerations suggest that extra-low-oxygen Ti, with an oxygen concentration of 100 mass ppm or less can be obtained using a molten salt equilibrating with rare earth metals. The results presented herein also indicate that methods based on molten salt electrolysis for producing rare earth metals can be utilized for effectively and directly deoxidizing Ti scraps.

Hydrogen passivation and multiple hydrogen-Hg vacancy complex impurities (nH-VHg, n = 1,2,3,4) in Hg0.75Cd0.25Te

NASA Astrophysics Data System (ADS)

Xue, L.; Tang, D. H.; Qu, X. D.; Sun, L. Z.; Lu, Wei; Zhong, J. X.

2011-09-01

Using first-principles method within the framework of the density functional theory, we study the formation energies and the binding energies of multiple hydrogen-mercury vacancy complex impurities (nH-VHg, n = 1,2,3,4) in Hg0.75Cd0.25Te. We find that, when mercury vacancies exist in Hg0.75Cd0.25Te, the formation of the complex impurity between H and VHg (1H-VHg) is easy and its binding energy is up to 0.56 eV. In this case, the deep acceptor level of mercury vacancy is passivated. As the hydrogen concentration increases, we find that the complex impurity between VHg and two hydrogen atoms (2H-VHg) is more stable than 1H-VHg. This complex passivates both the two acceptor levels introduced by mercury vacancy and neutralizes the p-type dopant characteristics of VHg in Hg0.75Cd0.25Te. Moreover, we find that the complex impurities formed by one VHg and three or four H atoms (3H-VHg, 4H-VHg) are still stable in Hg0.75Cd0.25Te, changing the VHg doped p-type Hg0.75Cd0.25Te to n-type material.

The Lavrion Pb-Zn-Fe-Cu-Ag detachment-related district (Attica, Greece): Structural control on hydrothermal flow and element transfer-deposition

NASA Astrophysics Data System (ADS)

Scheffer, Christophe; Tarantola, Alexandre; Vanderhaeghe, Olivier; Voudouris, Panagiotis; Rigaudier, Thomas; Photiades, Adonis; Morin, Denis; Alloucherie, Alison

2017-10-01

The impact of lithological heterogeneities on deformation, fluid flow and ore deposition is discussed based on the example of the Lavrion low-angle detachment partly accommodating gravitational collapse of the Hellenides orogenic belt in Greece. The Lavrion peninsula is characterised by a multiphase Pb-Zn-Fe-Cu-Ag ore system with a probable pre-concentration before subduction followed by progressive remobilisation and deposition coeval with the development of a low-angle ductile to brittle shear zone. The mylonitic marble below the detachment shear zone is composed of white layers of pure marble alternating with blue layers containing impurities (SiO2, Al2O3, carbonaceous material). Ductile mylonitic deformation is more pervasive in the less competent impure blue marble. We propose that localised deformation in the impure marble is associated with fluid circulation and dolomitisation, which in turn causes an increase in competence of these layers. Mineralised cataclastic zones, crosscutting the mylonitic fabric, are preferentially localised in the more competent dolomitic layers. Oxygen and carbon isotopic signatures of marble invaded by carbonate replacement deposits during ductile to ductile-brittle deformation are consistent with decarbonation coeval with the invasion of magmatic fluids. Mineralised cataclastic zones reflecting brittle deformation evolve from low 13C to low 18O signatures, interpreted as local interaction with carbonaceous material that trends toward the contribution of a surface-derived fluid. These features indicate that the Lavrion area records a complex deposition history influenced by the evolution of fluid reservoirs induced by the thermal and mechanical evolution of the marble nappe stack. Ore remobilisation and deposition associated with the activity of the low-angle detachment is (i) firstly related to the intrusion of the Plaka granodiorite leading to porphyry-type and carbonate replacement mineralisation during ductile-brittle deformation and (ii) then marked by progressive penetration of surface-derived fluids guided by strain localisation in the more competent levels leading to epithermal mineralisation associated with brittle deformation.

Status of the LBNF Cryogenic System

DOE PAGES

Montanari, D.; Adamowski, M.; Bremer, J.; ...

2017-12-30

We present that the Sanford Underground Research Facility (SURF) will host the Deep Underground Neutrino Experiment (DUNE), an international multi-kiloton Long-Baseline neutrino experiment that will be installed about a mile underground in Lead, SD. In the current configuration four cryostats will contain a modular detector and a total of 68,400 tons of ultrapure liquid argon, with a level of impurities lower than 100 parts per trillion of oxygen equivalent contamination. The Long-Baseline Neutrino Facility (LBNF) provides the conventional facilities and the cryogenic infrastructure to support DUNE. The system is comprised of three sub-systems: External/Infrastructure, Proximity and Internal cryogenics. An internationalmore » engineering team will design, manufacture, commission, and qualify the LBNF cryogenic system. This contribution presents the modes of operations, layout and main features of the LBNF cryogenic system. Lastly, the expected performance, the functional requirements and the status of the design are also highlighted.« less

Status of the LBNF Cryogenic System

DOE Office of Scientific and Technical Information (OSTI.GOV)

Montanari, D.; Adamowski, M.; Bremer, J.

We present that the Sanford Underground Research Facility (SURF) will host the Deep Underground Neutrino Experiment (DUNE), an international multi-kiloton Long-Baseline neutrino experiment that will be installed about a mile underground in Lead, SD. In the current configuration four cryostats will contain a modular detector and a total of 68,400 tons of ultrapure liquid argon, with a level of impurities lower than 100 parts per trillion of oxygen equivalent contamination. The Long-Baseline Neutrino Facility (LBNF) provides the conventional facilities and the cryogenic infrastructure to support DUNE. The system is comprised of three sub-systems: External/Infrastructure, Proximity and Internal cryogenics. An internationalmore » engineering team will design, manufacture, commission, and qualify the LBNF cryogenic system. This contribution presents the modes of operations, layout and main features of the LBNF cryogenic system. Lastly, the expected performance, the functional requirements and the status of the design are also highlighted.« less

Status of the LBNF Cryogenic System

DOE Office of Scientific and Technical Information (OSTI.GOV)

Montanari, D.; Adamowski, M.; Bremer, J.

2017-01-01

The Sanford Underground Research Facility (SURF) will host the Deep Underground Neutrino Experiment (DUNE), an international multi-kiloton Long-Baseline neutrino experiment that will be installed about a mile underground in Lead, SD. In the current configuration four cryostats will contain a modular detector and a total of 68,400 ton of ultrapure liquid argon, with a level of impurities lower than 100 parts per trillion of oxygen equivalent contamination. The Long-Baseline Neutrino Facility (LBNF) provides the conventional facilities and the cryogenic infrastructure to support DUNE. The system is comprised of three sub-systems: External/Infrastructure, Proximity and Internal cryogenics. An international engineering team willmore » design, manufacture, commission, and qualify the LBNF cryogenic system. This contribution presents the models of operations, layout and main features of the LBNF cryogenic system. The expected performance, the functional requirements and the status of the design are also highlighted.« less

Application of optical processing for growth of silicon dioxide

DOEpatents

Sopori, B.L.

1997-06-17

A process for producing a silicon dioxide film on a surface of a silicon substrate is disclosed. The process comprises illuminating a silicon substrate in a substantially pure oxygen atmosphere with a broad spectrum of visible and infrared light at an optical power density of from about 3 watts/cm{sup 2} to about 6 watts/cm{sup 2} for a time period sufficient to produce a silicon dioxide film on the surface of the silicon substrate. An optimum optical power density is about 4 watts/cm{sup 2} for growth of a 100{angstrom}-300{angstrom} film at a resultant temperature of about 400 C. Deep level transient spectroscopy analysis detects no measurable impurities introduced into the silicon substrate during silicon oxide production and shows the interface state density at the SiO{sub 2}/Si interface to be very low. 1 fig.

Chalcogen doping at anionic site: A scheme towards more dispersive valence band in CuAlO2

NASA Astrophysics Data System (ADS)

Mazumder, Nilesh; Sen, Dipayan; Chattopadhyay, Kalyan Kumar

2013-02-01

Using first-principles calculations, we propose to enhance the dispersion of the top of valence band at high-symmetry points by selective introduction of chalcogen (Ch) impurities at oxygen site. As ab-plane hole mobility of CuAlO2 is large enough to support a band-conduction model over a polaronic one at room temperature [M. S. Lee et al. Appl. Phys. Lett. 79, 2029, (2001); J. Tate et al. Phys. Rev. B 80, 165206, (2009)], we examine its electronic and optical properties normal to c-axis. Intrinsic indirectness of energy-gap at Γ-point can be effectively removed along with substantial increase in density of states near Fermi level (EF) upon Ch addition. This can be attributed to S 2p-Cu 3d interaction just at or below EF, which should result in significantly improved carrier mobility and conductivity profile for this important p-type TCO.

Status of the LBNF Cryogenic System

NASA Astrophysics Data System (ADS)

Montanari, D.; Adamowski, M.; Bremer, J.; Delaney, M.; Diaz, A.; Doubnik, R.; Haaf, K.; Hentschel, S.; Norris, B.; Voirin, E.

2017-12-01

The Sanford Underground Research Facility (SURF) will host the Deep Underground Neutrino Experiment (DUNE), an international multi-kiloton Long-Baseline neutrino experiment that will be installed about a mile underground in Lead, SD. In the current configuration four cryostats will contain a modular detector and a total of 68,400 tons of ultrapure liquid argon, with a level of impurities lower than 100 parts per trillion of oxygen equivalent contamination. The Long-Baseline Neutrino Facility (LBNF) provides the conventional facilities and the cryogenic infrastructure to support DUNE. The system is comprised of three sub-systems: External/Infrastructure, Proximity and Internal cryogenics. An international engineering team will design, manufacture, commission, and qualify the LBNF cryogenic system. This contribution presents the modes of operations, layout and main features of the LBNF cryogenic system. The expected performance, the functional requirements and the status of the design are also highlighted.

Luminescence of the elpasolite series MI2MIIMCl6 (MI=Cs, Rb; MII=Li, Na; M=Lu, Y, Sc, In) doped with europium using synchrotron radiation excitation

NASA Astrophysics Data System (ADS)

Tanner, Peter A.; Duan, Chang-Kui; Jia, Guohua; Cheng, Bing-Ming

2012-04-01

The excitation and emission spectra of a series of cubic hexachloroelpasolites doped with europium have been investigated using synchrotron radiation at 10 K. Besides the Eu3+ emission from 5DJ (J=0-3) multiplets, emission from 5H3 is also observed for Cs2NaIn0.995Eu0.005Cl6, since the gap to the next lowest level is spanned by seven phonons. The excitation spectra of samples indicate impurities due to oxygen and divalent europium. Broad band emission from Eu2+ is reported from the crystalline samples grown in vacuum by the Bridgman process, with the maximum wavelength shifting to the red with increasing lattice parameter for the series Cs2NaMCl6:Eu2+ (M=Lu, Y, Eu).

Fabrication of cermet bearings for the control system of a high temperature lithium cooled nuclear reactor

NASA Technical Reports Server (NTRS)

Yacobucci, H. G.; Heestand, R. L.; Kizer, D. E.

1973-01-01

The techniques used to fabricate cermet bearings for the fueled control drums of a liquid metal cooled reference-design reactor concept are presented. The bearings were designed for operation in lithium for as long as 5 years at temperatures to 1205 C. Two sets of bearings were fabricated from a hafnium carbide - 8-wt. % molybdenum - 2-wt. % niobium carbide cermet, and two sets were fabricated from a hafnium nitride - 10-wt. % tungsten cermet. Procedures were developed for synthesizing the material in high purity inert-atmosphere glove boxes to minimize oxygen content in order to enhance corrosion resistance. Techniques were developed for pressing cylindrical billets to conserve materials and to reduce machining requirements. Finishing was accomplished by a combination of diamond grinding, electrodischarge machining, and diamond lapping. Samples were characterized in respect to composition, impurity level, lattice parameter, microstructure and density.

CdZnTe substrate impurities and their effects on liquid phase epitaxy HgCdTe

NASA Astrophysics Data System (ADS)

Tower, J. P.; Tobin, S. P.; Kestigian, M.; Norton, P. W.; Bollong, A. B.; Schaake, H. F.; Ard, C. K.

1995-05-01

Impurity levels were tracked through the stages of substrate and liquid phase epitaxy (LPE) layer processing to identify sources of elements which degrade infrared photodetector performance. Chemical analysis by glow discharge mass spectrometry and Zeeman corrected graphite furnace atomic absorption effectively showed the levels of impurities introduced into CdZnTe substrate material from the raw materials and the crystal growth processes. A new purification process (in situ distillation zone refining) for raw materials was developed, resulting in improved CdZnTe substrate purity. Substrate copper contamination was found to degrade the LPE layer and device electrical properties, in the case of lightly doped HgCdTe. Anomalous HgCdTe carrier type conversion was correlated to certain CdZnTe and CdTe substrate ingots.

Stabilizing stored PuO2 with addition of metal impurities

NASA Astrophysics Data System (ADS)

Moten, Shafaq; Huda, Muhammad

Plutonium oxides is of widespread significance due its application in nuclear fuels, space missions, as well as the long-termed storage of plutonium from spent fuel and nuclear weapons. The processes to refine and store plutonium bring many other elements in contact with the plutonium metal and thereby affect the chemistry of the plutonium. Pure plutonium metal corrodes to an oxide in air with the most stable form of this oxide is stoichiometric plutonium dioxide, PuO2. Defects such as impurities and vacancies can form in the plutonium dioxide before, during and after the refining processes as well as during storage. An impurity defect manifests itself at the bottom of the conduction band and affects the band gap of the unit cell. Studying the interaction between transition metals and plutonium dioxide is critical for better, more efficient storage plans as well as gaining insights to provide a better response to potential threats of exposure to the environment. Our study explores the interaction of a few metals within the plutonium dioxide structure which have a likelihood of being exposed to the plutonium dioxide powder. Using Density Functional Theory, we calculated a substituted metal impurity in PuO2 supercell. We repeated the calculations with an additional oxygen vacancy. Our results reveal interesting volume contraction of PuO2 supercell when one plutonium atom is substituted with a metal atom. The authors acknowledge the Texas Computing Center (TACC) at The University of Texas at Austin and High Performance Computing (HPC) at The University of Texas at Arlington.

Impurity identifications, concentrations and particle fluxes from spectral measurements of the EXTRAP T2R plasma

NASA Astrophysics Data System (ADS)

Menmuir, S.; Kuldkepp, M.; Rachlew, E.

2006-10-01

An absolute intensity calibrated 0.5 m spectrometer with optical multi-channel analyser detector was used to observe the visible-UV radiation from the plasma in the EXTRAP T2R reversed field pinch experiment. Spectral lines were identified indicating the presence of oxygen, chromium, iron and molybdenum impurities in the hydrogen plasma. Certain regions of interest were examined in more detail and at different times in the plasma discharge. Impurity concentration calculations were made using the absolute intensities of lines of OIV and OV measured at 1-2 ms into the discharge generating estimates of the order of 0.2% of ne in the central region rising to 0.7% of ne at greater radii for OIV and 0.3% rising to 0.6% for OV. Edge electron temperatures of 0.5-5 eV at electron densities of 5-10×1011 cm-3 were calculated from the measured relative intensities of hydrogen Balmer lines. The absolute intensities of hydrogen lines and of multiplets of neutral chromium and molybdenum were used to determine particle fluxes (at 4-5 ms into the plasma) of the order 1×1016, 7×1013 and 3×1013 particles cm-2 s-1, respectively.

Effect of self-organization, defects, impurities, and autocatalytic processes on the parameters of ZnO films and nanorods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mezdrogina, M. M., E-mail: Margaret.M@mail.ioffe.ru; Eremenko, M. V.; Levitskii, V. S.

The effects of the parameters of ZnO-film deposition onto different substrates using the method of ac magnetron sputtering in a gas mixture of argon and oxygen hare studied. The phenomenon of self-organization is observed, which leads to invariability of the surface morphology of the ZnO films upon a variation in the substrate materials and deposition parameters. The parameters of the macro- and micro-photoluminescence spectra of the films differ insignificantly from the parameters of the photoluminescence spectra of bulk ZnO crystals obtained by the method of hydrothermal growth. The presence of intense emission with a narrow full-width at half-maximum (FWHM) inmore » different regions of the spectrum allows ZnO films obtained by magnetron sputtering doped with rare-earth metal impurities (REIs) to be considered as a promising material for the creation of optoelectronic devices working in a broad spectral range. The possibility of the implementation of magnetic ordering upon legierung with REIs significantly broadens the functional possibilities of ZnO films. The parameters of the photoluminescence spectra of ZnO nanorods are determined by their geometrical parameters and by the concentration and type of the impurities introduced.« less

Evidence of room temperature ferromagnetism in argon/oxygen annealed TiO2 thin films deposited by electron beam evaporation technique

NASA Astrophysics Data System (ADS)

Mohanty, P.; Kabiraj, D.; Mandal, R. K.; Kulriya, P. K.; Sinha, A. S. K.; Rath, Chandana

2014-04-01

TiO2 thin films deposited by electron beam evaporation technique annealed in either O2 or Ar atmosphere showed ferromagnetism at room temperature. The pristine amorphous film demonstrates anatase phase after annealing under Ar/O2 atmosphere. While the pristine film shows a super-paramagnetic behavior, both O2 and Ar annealed films display hysteresis at 300 K. X-ray photo emission spectroscopy (XPS), Raman spectroscopy, Rutherford's backscattering spectroscopy (RBS), cross-sectional transmission electron microscopy (TEM) and energy dispersive X-ray spectroscopy (EDS) were used to refute the possible role of impurities/contaminants in magnetic properties of the films. The saturation magnetization of the O2 annealed film is found to be higher than the Ar annealed one. It is revealed from shifting of O 1s and Ti 2p core level spectra as well as from the enhancement of high binding energy component of O 1s spectra that the higher magnetic moment is associated with higher oxygen vacancies. In addition, O2 annealed film demonstrates better crystallinity, uniform deposition and smoother surface than that of the Ar annealed one from glancing angle X-ray diffraction (GAXRD) and atomic force microscopy (AFM). We conclude that although ferromagnetism is due to oxygen vacancies, the higher magnetization in O2 annealed film could be due to crystallinity, which has been observed earlier in Co doped TiO2 film deposited by pulsed laser deposition (Mohanty et al., 2012 [10]).

Atom probe study of grain boundary segregation in technically pure molybdenum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Babinsky, K., E-mail: katharina.babinsky@stud.unileoben.ac.at; Weidow, J., E-mail: jonathan.weidow@chalmers.se; Knabl, W., E-mail: wolfram.knabl@plansee.com

2014-01-15

Molybdenum, a metal with excellent physical, chemical and high-temperature properties, is an interesting material for applications in lighting-technology, high performance electronics, high temperature furnace construction and coating technology. However, its applicability as a structural material is limited because of the poor oxidation resistance at high temperatures and a brittle-to-ductile transition around room temperature, which is influenced by the grain size and the content of interstitial impurities at the grain boundaries. Due to the progress of the powder metallurgical production during the last decades, the amount of impurities in the current quality of molybdenum has become so small that surface sensitivemore » techniques are not applicable anymore. Therefore, the atom probe, which allows the detection of small amounts of impurities as well as their location, seems to be a more suitable technique. However, a site-specific specimen preparation procedure for grain boundaries in refractory metals with a dual focused ion beam/scanning electron microscope is still required. The present investigation describes the development and successful application of such a site-specific preparation technique for grain boundaries in molybdenum, which is significantly improved by a combination with transmission electron microscopy. This complimentary technique helps to improve the visibility of grain boundaries during the last preparation steps and to evidence the presence of grain and subgrain boundaries without segregants in atom probe specimens. Furthermore, in industrially processed and recrystallized molybdenum sheets grain boundary segregation of oxygen, nitrogen and potassium is successfully detected close to segregated regions which are believed to be former sinter pores. - Highlights: • First study of grain boundary segregation in molybdenum by atom probe • Site-specific preparation technique by FIB and TEM successfully developed • Grain boundary segregation of oxygen, nitrogen and potassium found • Segregation in former sinter-pores detected • Presence of grain boundaries without segregation evidenced.« less

Effect of nitrogen-containing impurities on the activity of perovskitic catalysts for the catalytic combustion of methane.

PubMed

Buchneva, Olga; Gallo, Alessandro; Rossetti, Ilenia

2012-11-05

LaMnO(3), either pure or doped with 10 mol % Sr, has been prepared by flame pyrolysis in nanostructured form. Such catalysts have been tested for the catalytic flameless combustion of methane, achieving very high catalytic activity. The resistance toward poisoning by some model N-containing impurities has been checked in order to assess the possibility of operating the flameless catalytic combustion with biogas, possibly contaminated by S- or N-based compounds. This would be a significant improvement from the environmental point of view because the application of catalytic combustion to gas turbines would couple improved energy conversion efficiency and negligible noxious emissions, while the use of biogas would open the way to energy production from a renewable source by means of very efficient technologies. A different behavior has been observed for the two catalysts; namely, the undoped sample was more or less heavily poisoned, whereas the Sr-doped sample showed slightly increasing activity upon dosage of N-containing compounds. A possible reaction mechanism has been suggested, based on the initial oxidation of the organic backbone, with the formation of NO. The latter may adsorb more or less strongly depending on the availability of surface oxygen vacancies (i.e., depending on doping). Decomposition of NO may leave additional activated oxygen species on the surface, available for low-temperature methane oxidation and so improving the catalytic performance.

The effect of substrate distance to evaporation source on morphology of ZnO:In nanorods fabricated by means of a vapor transfer route and the study of their optical and electrical properties

NASA Astrophysics Data System (ADS)

Ghafouri, Vahid; Shariati, Mohsen; Ebrahimzad, Akbar

2014-03-01

High-quality polycrystalline and single crystalline Indium-doped ZnO (ZnO:In) nanorods (NRs) have been synthesized on Si (100) substrates via a vapor transfer route in an oxygen-rich tube furnace. The morphology of the nanostructures and their distribution on the surface is highly related to distance between the substrate and evaporation sources. The morphology can be adjusted from micro-porous film to the vertically aligned hexagonal NRs by this distance. The diameter of the grown NRs varies between 50 and 200 nm, and their length mostly changes from 1 to 3 mm. EDS analysis indicated the presence of zinc, oxygen, and indium in the structures. FTIR measurements confirmed the existence of Zn-O and In-O bands in ZnO:In NRs. X-ray diffractions and SAED patterns showed that the vertically aligned hexagonal NRs have a preferential orientation along the (002) direction. Room-temperature photoluminescence (PL) spectra of NRs are dominated by a green band emission between 420 and 700 nm. The peak of the green emission has shifted in different samples, which is probably due to indium impurity. The results of the electrical transport measurement of the NRs showed that the amount of In impurity is effective in the increase of samples' conductivity.

An Experimental Design Approach for Impurity Profiling of Valacyclovir-Related Products by RP-HPLC

PubMed Central

Katakam, Prakash; Dey, Baishakhi; Hwisa, Nagiat T; Assaleh, Fathi H; Chandu, Babu R; Singla, Rajeev K; Mitra, Analava

2014-01-01

Abstract Impurity profiling has become an important phase of pharmaceutical research where both spectroscopic and chromatographic methods find applications. The analytical methodology needs to be very sensitive, specific, and precise which will separate and determine the impurity of interest at the 0.1% level. Current research reports a validated RP-HPLC method to detect and separate valacyclovir-related impurities (Imp-E and Imp-G) using the Box-Behnken design approach of response surface methodology. A gradient mobile phase (buffer: acetonitrile as mobile phase A and acetonitrile: methanol as mobile phase B) was used. Linearity was found in the concentration range of 50–150 μg/mL. The mean recovery of impurities was 99.9% and 103.2%, respectively. The %RSD for the peak areas of Imp-E and Imp-G were 0.9 and 0.1, respectively. No blank interferences at the retention times of the impurities suggest the specificity of the method. The LOD values were 0.0024 μg/mL for Imp-E and 0.04 μg/mL for Imp-G and the LOQ values were obtained as 0.0082 μg/mL and 0.136 μg/mL, respectively, for the impurities. The S/N ratios in both cases were within the specification limits. Proper peak shapes and satisfactory resolution with good retention times suggested the suitability of the method for impurity profiling of valacyclovir-related drug substances. PMID:25853072

Classification of illicit heroin by UPLC-Q-TOF analysis of acidic and neutral manufacturing impurities.

PubMed

Liu, Cuimei; Hua, Zhendong; Bai, Yanping

2015-12-01

The illicit manufacture of heroin results in the formation of trace levels of acidic and neutral manufacturing impurities that provide valuable information about the manufacturing process used. In this work, a new ultra performance liquid chromatography-quadrupole-time of flight mass spectrometry (UPLC-Q-TOF) method; that features high resolution, mass accuracy and sensitivity for profiling neutral and acidic heroin manufacturing impurities was developed. After the UPLC-Q-TOF analysis, the retention times and m/z data pairs of acidic and neutral manufacturing impurities were detected, and 19 peaks were found to be evidently different between heroin samples from "Golden Triangle" and "Golden Crescent". Based on the data set of these 19 impurities in 150 authentic heroin samples, classification of heroin geographic origins was successfully achieved utilizing partial least squares discriminant analysis (PLS-DA). By analyzing another data set of 267 authentic heroin samples, the developed discrimiant model was validated and proved to be accurate and reliable. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Product-Related Impurities in Clinical-Grade Recombinant AAV Vectors: Characterization and Risk Assessment

PubMed Central

Wright, J. Fraser

2014-01-01

Adeno-associated virus (AAV)-based vectors expressing therapeutic genes continue to demonstrate great promise for the treatment of a wide variety of diseases and together with other gene transfer vectors represent an emerging new therapeutic paradigm comparable in potential impact on human health to that achieved by recombinant proteins and vaccines. A challenge for the current pipeline of AAV-based investigational products as they advance through clinical development is the identification, characterization and lot-to-lot control of the process- and product-related impurities present in even highly purified preparations. Especially challenging are AAV vector product-related impurities that closely resemble the vector itself and are, in some cases, without clear precedent in established biotherapeutic products. The determination of acceptable levels of these impurities in vectors prepared for human clinical product development, with the goal of new product licensure, requires careful risk and feasibility assessment. This review focuses primarily on the AAV product-related impurities that have been described in vectors prepared for clinical development. PMID:28548061

Impact of metal-induced degradation on the determination of pharmaceutical compound purity and a strategy for mitigation.

PubMed

Dotterer, Sally K; Forbes, Robert A; Hammill, Cynthia L

2011-04-05

Case studies are presented demonstrating how exposure to traces of transition metals such as copper and/or iron during sample preparation or analysis can impact the accuracy of purity analysis of pharmaceuticals. Some compounds, such as phenols and indoles, react with metals in the presence of oxygen to produce metal-induced oxidative decomposition products. Compounds susceptible to metal-induced decomposition can degrade following preparation for purity analysis leading to falsely high impurity results. Our work has shown even metals at levels below 0.1 ppm can negatively impact susceptible compounds. Falsely low results are also possible when the impurities themselves react with metals and degrade prior to analysis. Traces of metals in the HPLC mobile phase can lead to chromatographic artifacts, affecting the reproducibility of purity results. To understand and mitigate the impact of metal induced decomposition, a proactive strategy is presented. The pharmaceutical would first be tested for reactivity with specific transition metals in the sample solvent/diluents and in the HPLC mobile phase. If found to be reactive, alternative sample diluents and/or mobile phases with less reactive solvents or addition of a metal chelator would be explored. If unsuccessful, glassware cleaning or sample solution refrigeration could be investigated. By employing this strategy during method development, robust purity methods would be delivered to the quality control laboratories, preventing future problems from potential sporadic contamination of glassware with metals. Copyright © 2010 Elsevier B.V. All rights reserved.

Low Temperature ABC-Type Ru Atomic Layer Deposition through Consecutive Dissociative Chemisorption, Combustion, and Reduction Steps

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Junling; Elam, Jeffrey W.

Thermal atomic layer deposition (ALD) of noble metals is frequently performed using molecular oxygen as the nonmetal precursor to effect a combustion-type chemistry at relatively high temperatures of 300 °C. Bis(ethylcyclopentadienyl)ruthenium (Ru(EtCp)2) is one of the common used metal precursors for Ru ALD. Using Ru(EtCp)2 and oxygen as reactants, Ru ALD was acheived at near 300 °C. Here, we demonstrate that Ru ALD can proceed at as low as 150 °C by using successive exposures to oxygen and hydrogen as the co-reactants. In situ quartz crystal microbalance (QCM) and quadrupole mass spectroscopy (QMS) measurements both suggest that this ABC-type ALDmore » occurs through dissociative chemisorption, combustion, and reduction for the Ru(EtCp)2, oxygen and hydrogen steps, respectively, in a similar manner to processes using ozone and hydrogen as co-reactants reported previously. Moreover, we believe this molecular O2 and H2 based ABC-type ALD could be exploited for the ALD of other noble metals to decrease the deposition temperature and reduce oxygen impurities.« less

Effect of gamma ray and high-energy oxygen ion radiation on electrical and optical properties of MCT epitaxial layers

NASA Astrophysics Data System (ADS)

Sitharaman, S.; Kanjilal, D.; Arora, S. K.; Ganguly, S. K.; Nagpal, Anjana; Gautam, Madhukar; Raman, R.; Kumar, Shiv; Prakash, V. R.; Gupta, S. C.

1999-11-01

Hg1-xCdxTe epitaxial layers grown from Te-rich solution have been exposed to Gamma ray radiation up to 650 Grey using Co60 and high energy oxygen radiation at 100Mev. The electrical resistivity, carrier density and Hall mobility values at 77K and IR transmission at 300K have been measured in n,p and compensated epilayers both before and after irradiation. These properties are very much affected by these radiations. In the uncompensated p-type epitaxial layers both types of radiation produced an increase in extrinsic carrier density and a corresponding decrease in Hall mobility. It is observed that both types of radiation have significant effect on the compensated layers and the degree of compensation is greatly reduced by the oxygen irradiation. The 100 Mev oxygen irradiation produced an apparent shift in the bandgap towards shorter wavelength and the absorption below the energy gap is reduced as shown by FTIR measurements, whereas Gamma ray radiation up to the dose 650 Grey did not have any effect on optical properties. These results show the ability of oxygen radiation to passivate the activity of residual impurities or defects.

Reduction of oxygen concentration by heater design during Czochralski Si growth

NASA Astrophysics Data System (ADS)

Zhou, Bing; Chen, Wenliang; Li, Zhihui; Yue, Ruicun; Liu, Guowei; Huang, Xinming

2018-02-01

Oxygen is one of the highest-concentration impurities in single crystals grown by the Czochralski (CZ) process, and seriously impairs the quality of the Si wafer. In this study, computer simulations were applied to design a new CZ system. A more appropriate thermal field was acquired by optimization of the heater structure. The simulation results showed that, compared with the conventional system, the oxygen concentration in the newly designed CZ system was reduced significantly throughout the entire CZ process because of the lower crucible wall temperature and optimized convection. To verify the simulation results, experiments were conducted on an industrial single-crystal furnace. The experimental results showed that the oxygen concentration was reduced significantly, especially at the top of the CZ-Si ingot. Specifically, the oxygen concentration was 6.19 × 1017 atom/cm3 at the top of the CZ-Si ingot with the newly designed CZ system, compared with 9.22 × 1017 atom/cm3 with the conventional system. Corresponding light-induced degradation of solar cells based on the top of crystals from the newly designed CZ system was 1.62%, a reduction of 0.64% compared with crystals from the conventional system (2.26%).

Study of impurity effects on CFETR steady-state scenario by self-consistent integrated modeling

NASA Astrophysics Data System (ADS)

Shi, Nan; Chan, Vincent S.; Jian, Xiang; Li, Guoqiang; Chen, Jiale; Gao, Xiang; Shi, Shengyu; Kong, Defeng; Liu, Xiaoju; Mao, Shifeng; Xu, Guoliang

2017-12-01

Impurity effects on fusion performance of China fusion engineering test reactor (CFETR) due to extrinsic seeding are investigated. An integrated 1.5D modeling workflow evolves plasma equilibrium and all transport channels to steady state. The one modeling framework for integrated tasks framework is used to couple the transport solver, MHD equilibrium solver, and source and sink calculations. A self-consistent impurity profile constructed using a steady-state background plasma, which satisfies quasi-neutrality and true steady state, is presented for the first time. Studies are performed based on an optimized fully non-inductive scenario with varying concentrations of Argon (Ar) seeding. It is found that fusion performance improves before dropping off with increasing {{Z}\\text{eff}} , while the confinement remains at high level. Further analysis of transport for these plasmas shows that low-k ion temperature gradient modes dominate the turbulence. The decrease in linear growth rate and resultant fluxes of all channels with increasing {{Z}\\text{eff}} can be traced to impurity profile change by transport. The improvement in confinement levels off at higher {{Z}\\text{eff}} . Over the regime of study there is a competition between the suppressed transport and increasing radiation that leads to a peak in the fusion performance at {{Z}\\text{eff}} (~2.78 for CFETR). Extrinsic impurity seeding to control divertor heat load will need to be optimized around this value for best fusion performance.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tatli, Emre; Ferroni, Paolo; Mazzoccoli, Jason

The possible use of compact heat exchangers (HXs) in sodium-cooled fast reactors (SFR) employing a Brayton cycle is promising due to their high power density and resulting small volume in comparison with conventional shell-and-tube HXs. However, the small diameter of their channels makes them more susceptible to plugging due to Na2O deposition during accident conditions. Although cold traps are designed to reduce oxygen impurity levels in the sodium coolant, their failure, in conjunction with accidental air ingress into the sodium boundary, could result in coolant oxygen levels that are above the saturation limit in the cooler parts of the HXmore » channels. This can result in Na2O crystallization and the formation of solid deposits on cooled channel surfaces, limiting or even blocking coolant flow. The development of analysis tools capable of modeling the formation of these deposits in the presence of sodium flow will allow designers of SFRs to properly size the HX channels so that, in the scenario mentioned above, the reactor operator has sufficient time to detect and react to the affected HX. Until now, analytical methodologies to predict the formation of these deposits have been developed, but never implemented in a high-fidelity computational tool suited to modern reactor design techniques. This paper summarizes the challenges and the current status in the development of a Computational Fluid Dynamics (CFD) methodology to predict deposit formation, with particular emphasis on sensitivity studies on some parameters affecting deposition.« less

Studies of O18 impurity trapping at interstitial dislocation loops in ion implanted Fe (1 1 0) by ion channeling and ab initio calculations

NASA Astrophysics Data System (ADS)

Mathayan, Vairavel; Kothalamuthu, Saravanan; Gnanasekaran, Jaiganesh; Balakrishnan, Sundaravel; Panigrahi, Binaykumar

2018-01-01

The O18 and self ions are implanted at same depth in Fe (1 1 0) crystal and annealed to study the oxygen trapping under excess self interstitial defects. Rutherford backscattering spectrometry, nuclear reaction analysis and channeling measurements have been performed to determine the lattice site position of O18. The presence of dislocation loops is confirmed by energy-dependent dechanneling parameter measurements. From the tilt angular scans of Fe and O18 signals along 〈1 0 0〉, 〈1 1 0〉 axes, O18 is found to be displaced 0.2 Å from tetrahedral towards octahedral interstitial site in O18. Similar lattice site location of oxygen with the displacement of 0.37 Å is predicted by density functional theory calculations for the interaction of oxygen with 〈1 0 0〉 interstitial dislocation loop structure. Our results provide strong evidence on oxygen trapping at interstitial dislocation loops in the presence of excess interstitial defects in iron.

Permeation of oxygen through high purity, large grain silver

NASA Technical Reports Server (NTRS)

Outlaw, R. A.; Peregoy, W. K.; Hoflund, Gar B.

1987-01-01

The permeation of high purity, large grain Ag membranes by oxygen has been studied over the temperature range 400 to 800 C. The permeability was found to be quite linear and repeatable, but the magnitude was 3.2 times smaller than that determined by past research. Since previous investigators studied substantially less pure Ag and conducted experiments within much poorer vacuum environments (which indicates that their grain boundary density was much greater), the data presented here suggest oxygen transport through the membrane is primarily by grain boundary diffusion. The diffusivity measurements were found to exhibit two distinct linear regions, one above and one below a critical temperature of 630 C. The high-temperature data have an activation energy (11.1 kcal/mole) similar to that reported by others, but the low-temperature data have a higher activation energy (15.3 kcal/mole), which can be explained by impurity trapping in the grain boundaries. Vacuum desorption of the oxygen-saturated Ag was found to occur at a threshold of 630 C, which is consistent with the onset of increased mobility within the grain boundaries.

Unbinding slave spins in the Anderson impurity model

NASA Astrophysics Data System (ADS)

Guerci, Daniele; Fabrizio, Michele

2017-11-01

We show that a generic single-orbital Anderson impurity model, lacking, for instance, any kind of particle-hole symmetry, can be exactly mapped without any constraint onto a resonant level model coupled to two Ising variables, which reduce to one if the hybridization is particle-hole symmetric. The mean-field solution of this model is found to be stable to unphysical spontaneous magnetization of the impurity, unlike the saddle-point solution in the standard slave-boson representation. Remarkably, the mean-field estimate of the Wilson ratio approaches the exact value RW=2 in the Kondo regime.

Segregation Coefficients of Impurities in Selenium by Zone Refining

NASA Technical Reports Server (NTRS)

Su, Ching-Hua; Sha, Yi-Gao

1998-01-01

The purification of Se by zone refining process was studied. The impurity solute levels along the length of a zone-refined Se sample were measured by spark source mass spectrographic analysis. By comparing the experimental concentration levels with theoretical curves the segregation coefficient, defined as the ratio of equilibrium concentration of a given solute in the solid to that in the liquid, k = x(sub s)/x(sub l) for most of the impurities in Se are found to be close to unity, i.e., between 0.85 and 1.15, with the k value for Si, Zn, Fe, Na and Al greater than 1 and that for S, Cl, Ca, P, As, Mn and Cr less than 1. This implies that a large number of passes is needed for the successful implementation of zone refining in the purification of Se.

Suppression of the impurity-induced local magnetism by the opening of a spin pseudogap in Ni-doped Sr2CuO3

NASA Astrophysics Data System (ADS)

Utz, Yannic; Hammerath, Franziska; Nishimoto, Satoshi; Hess, Christian; Beesetty, Neela Sekhar; Saint-Martin, Romuald; Revcolevschi, Alexandre; Büchner, Bernd; Grafe, Hans-Joachim

2015-08-01

The S =1 /2 antiferromagnetic Heisenberg spin chain compound Sr2CuO3 doped with 1 % and 2 % of Ni impurities has been studied by means of 63Cu nuclear magnetic resonance. A strong decrease of the spin-lattice relaxation rate T1-1 at low temperatures points toward a spin gap, while a stretching exponent λ <1 and a frequency dependence of T1-1 indicate that this spin gap varies spatially and should rather be characterized as a spin pseudogap. The magnitude of the spin pseudogap scales with doping level. Our results therefore evidence the finite-size character of this phenomenon. Moreover, an unusual narrowing of the low-temperature NMR lines reveals the suppression of the impurity-induced staggered paramagnetic response with increasing doping level.

Synthesis and optical properties of Co2+-doped ZnO Network prepared by new precursors

NASA Astrophysics Data System (ADS)

Akhtari, Fereshteh; Zorriasatein, Suzan; Farahmandjou, Majid; Elahi, Seyed Mohammad

2018-06-01

Pure ZnO nanoparticles (NPs) and Co/ZnO alloy NPs were synthesized with different percentages of cobalt impurity (1%, 3%, 5%, and 25%) with new precursors through the coprecipitation method. The structural results of the XRD analysis indicated that the pure and impure samples have a wurtzite hexagonal structure such that with an elevation of Co impurity up to 1%, the size of the nanocrystals declines by up to 30 nm. Furthermore, the FESEM analysis results suggest the homogeneity of the NPs such that with increased cobalt impurity, its level declines. The TEM analysis results revealed that the NPs with 5% impurity have a mean size of 32 nm in spherical form. The FTIR optical analysis results suggest a very sharp absorption peak within the wavelength ranges of 434–448 cm‑1, belonging to the Zn-O vibration bond. In addition, the absorption peak developed at the wavelength of 3428 cm‑1 is related to the activation of the OH radicals, whose absorption value grows with the addition of an impurity, thereby, causing enhanced photocatalytic activity. The UV-DRS optical analysis indicated that the absorption wavelength grows with increased impurity, causing the development of redshift and a reduction of the energy band gap. In this regard, for the pure sample, the band gap value was 3.18 eV, while for the sample with 5% impurity, the band gap was obtained as 2.68 eV. The VSM magnetic analysis suggests ferromagnetic development in the impure sample, with a saturation magnetism of 16 memu g‑1 and a coercivity field of 342 G.

EPR and transient capacitance studies on electron-irradiated silicon solar cells

NASA Technical Reports Server (NTRS)

Lee, Y. H.; Cheng, L. J.; Mooney, P. M.; Corbett, J. W.

1977-01-01

One and two ohm-cm solar cells irradiated with 1 MeV electrons at 30 C were studied using both EPR and transient capacitance techniques. In 2 ohm-cm cells, Si-G6 and Si-G15 EPR spectra and majority carrier trapping levels at (E sub V + 0.23) eV and (E sub V + 0.38) eV were observed, each of which corresponded to the divacancy and the carbon-oxygen-vacancy complex, respectively. In addition, a boron-associated defect with a minority carrier trapping level at (E sub C -0.27) eV was observed. In 1 ohm-cm cells, the G15 spectrum and majority carrier trap at (E sub V + 0.38) eV were absent and an isotropic EPR line appeared at g = 1.9988 (+ or - 0.0003); additionally, a majority carrier trapping center at (E sub V + 0.32) eV, was found which could be associated with impurity lithium. The formation mechanisms of these defects are discussed according to isochronal annealing data in electron-irradiated p-type silicon.

Detection of heavy metals in water in Negeri Sembilan, Malaysia: From source to consumption

NASA Astrophysics Data System (ADS)

Khalaf, Baydaa; Abdullah, Md. Pauzi; Tahrim, Nurfaizah Abu

2018-04-01

Drinking water should be free from harmful levels of impurities, such as heavy metals. The aim of this study is to investigate the heavy metals concentrations in a water reticulation system of Negeri Sembilan. 25 stations were selected along Sungai Linggi (upstream of intake point) and through there reticulation system of Sungai Linggi Water Treatment Plant encompassing raw water through to the last point of use. Sampling activities were carried out in June and July 2016. The samples taken were analysed for heavymetals using an Inductively Coupled Plasma - Optical Emission Spectrometer (ICP-OES). In addition other water quality parameters were measured in situ (pH, water temperature, conductivity and dissolved oxygen) and analysed in the laboratory (BOD, COD, TSS, NH3-N, TOC and residual chlorine). The results showed a high level of Ca in the distribution system, while in the treatment plant it was normal, as well as Fe is decreased. Meanwhile Mn is decreased after treatment processes. The concentrations of DO and temperature in the tap water exceeded the standard concentrations.

Luminescence and radiation resistance of undoped NaI crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shiran, N., E-mail: shiran@isc.kharkov.com; Boiaryntseva, I.; Gektin, A.

2014-11-15

Highlights: • The performance of NaI scintillators depends on luminescence properties. • A criterion of crystals’ purity level is radiation colorability at room temperature. • The traces of the most dangerous impurities were detected. • Crucial role in efficiency of pure NaI scintillator play the crystal perfection. - Abstract: Undoped NaI single crystal is an excellent scintillator at low temperature. However, scintillation parameters of different quality crystals vary in a wide range, significantly exceeding measurement error. Experimental data demonstrate the features of luminescence, radiation induced coloration, and afterglow dependence on the quality of nominally pure crystals. It is found thatmore » defects level that allows to elucidate artefacts introduced by traces of harmful impurities corresponds to 3 × 10{sup 15} cm{sup −3} that significantly overhead accuracy of chemical and absorption analysis. It is shown that special raw material treatment before and during the single crystal growth allows to reach NaI purity level that avoids impurities influence to the basic luminescence data.« less

Surface-induced magnetism of the solids with impurities and vacancies

NASA Astrophysics Data System (ADS)

Morozovska, A. N.; Eliseev, E. A.; Glinchuk, M. D.; Blinc, R.

2011-04-01

Using the quantum-mechanical approach combined with the image charge method we calculated the lowest energy levels of the impurities and neutral vacancies with two electrons or holes located in the vicinity of flat surface of different solids. Unexpectedly we obtained that the magnetic triplet state is the ground state of the impurities and neutral vacancies in the vicinity of surface, while the nonmagnetic singlet is the ground state in the bulk, for e.g. He atom, Li+, Be++ ions, etc. The energy difference between the lowest triplet and singlet states strongly depends on the electron (hole) effective mass μ, dielectric permittivity of the solid ε2 and the distance from the surface z0. For z0=0 and defect charge ∣Z∣=2 the energy difference is more than several hundreds of Kelvins at μ=(0.5-1)me and ε2=2-10, more than several tens of Kelvins at μ=(0.1-0.2)me and ε2=5-10, and not more than several Kelvins at μ<0.1me and ε2>15 (me is the mass of a free electron). Pair interaction of the identical surface defects (two doubly charged impurities or vacancies with two electrons or holes) reveals the ferromagnetic spin state with the maximal exchange energy at the definite distance between the defects (∼5-25 nm). We estimated the critical concentration of surface defects and transition temperature of ferromagnetic long-range order appearance in the framework of percolation and mean field theories, and RKKY approach for semiconductors like ZnO. We obtained that the nonmagnetic singlet state is the lowest one for a molecule with two electrons formed by a pair of identical surface impurities (like surface hydrogen), while its next state with deep enough negative energy minimum is the magnetic triplet. The metastable magnetic triplet state appeared for such molecule at the surface indicates the possibility of metastable ortho-states of the hydrogen-like molecules, while they are absent in the bulk of material. The two series of spectral lines are expected due to the coexistence of ortho- and para-states of the molecules at the surface. We hope that obtained results could provide an alternative mechanism of the room temperature ferromagnetism observed in TiO2, HfO2, and In2O3 thin films with contribution of the oxygen vacancies. We expect that both anion and cation vacancies near the flat surface act as magnetic defects because of their triplet ground state and Hund's rule. The theoretical forecasts are waiting for experimental justification allowing for the number of the defects in the vicinity of surface is much larger than in the bulk of as-grown samples.

The local structure and ferromagnetism in Fe-implanted SrTiO3 single crystals

NASA Astrophysics Data System (ADS)

Lobacheva, O.; Chavarha, M.; Yiu, Y. M.; Sham, T. K.; Goncharova, L. V.

2014-07-01

We report a connection between the local structure of low-level Fe impurities and vacancies as the cause of ferromagnetic behavior observed in strontium titanate single crystals (STO), which were implanted with Fe and Si ions at different doses then annealed in oxygen. The effects of Fe doping and post-implantation annealing of STO were studied by X-ray Absorption Near Edge Structure (XANES) spectroscopy and Superconducting Quantum Interference Device magnetometry. XANES spectra for Fe and Ti K- and L-edge reveal the changes in the local environment of Fe and Ti following the implantation and annealing steps. The annealing in oxygen atmosphere partially healed implantation damages and changed the oxidation state of the implanted iron from metallic Fe0 to Fe2+/Fe3+ oxide. The STO single crystals were weak ferromagnets prior to implantation. The maximum saturation moment was obtained after our highest implantation dose of 2 × 1016 Fe atom/cm2, which could be correlated with the metallic Fe0 phases in addition to the presence of O/Ti vacancies. After recrystallization annealing, the ferromagnetic response disappears. Iron oxide phases with Fe2+ and Fe3+ corresponding to this regime were identified and confirmed by calculations using Real Space Multiple Scattering program (FEFF9).

The influence of aliovalent impurities on the oxidation kinetics of nickel at high temperatures

NASA Astrophysics Data System (ADS)

Mrowec, S.; Grzesik, Z.; Rajchel, B.; Gil, A.; Dabek, J.

2005-01-01

The influence of chromium and sodium on the nickel oxidation kinetics has been studied as a function of temperature (1373-1673 K) and oxygen activity (10-105 Pa O2), using microthermogravimetric techniques. It has been shown that the oxidation of Ni-Cr and Ni-Na alloys, like that of pure nickel, follows strictly the parabolic rate law being thus diffusion controlled. In agreement with the defect model of Ni1-yO, it has been found that the oxidation rate of the Ni-Cr alloy is higher than that of pure nickel, the reaction rate is pressure independent and the activation energy of this process is lower. This implies that the concentration of double ionized cation vacancies in a Ni1-yO-Cr2O3 solid solution is fixed on a constant level by trivalent chromium ions, substitutionally incorporated into the cation sublattice of this oxide. In the case of the Ni-Na alloy, on the other hand, the oxidation rate is lower than that of pure nickel, the activation energy is higher and the oxidation rate increases more rapidly with oxygen pressure. These results can again be explained in terms of the doping effect, by assuming that univalent sodium ions dissolve substitutionally in the cation sublattice of nickel oxide.

Deuterium diffusion and retention in tungsten coated with barrier layer during ion irradiation

NASA Astrophysics Data System (ADS)

Begrambekov, L. B.; Kaplevsky, A. S.; Dovganyuk, S. S.; Evsin, A. E.; Baryshnikova, I. E.

2017-12-01

The results of the comparative analysis of low-temperature desorption of deuterium from tungsten coated with aluminum and yttrium films under the irradiation by hydrogen plasma with oxygen impurity are presented. The irradiation of aluminum or yttrium coating by H2+1%O2 plasma leads to the desorption of implanted deuterium from the samples. It was shown that the number of atoms desorbed depends on the sign of enthalpy of hydrogen solution in the metal film.

Non-thermal Plasma for VOC Treatment in Flue Gases

NASA Astrophysics Data System (ADS)

Ikaunieks, Janis; Mezmale, Liga; Zandeckis, Aivars; Pubule, Jelena; Blumberga, Andra; Veidenbergs, Ivars

2011-01-01

The paper discusses non-thermal plasmas, their generation and characteristics, formation mechanisms of ozone and the treatment of volatile organic compounds (VOCs). In the experimental part, undecane (C11H24 as model VOCs) was treated with assistance of low temperature plasma at an atmospheric pressure which was generated in the so-called stack reactor. The gas composition was 13% of oxygen in nitrogen with impurities of carbon dioxide, carbon monoxide and undecane. The formation of by-products, as well as the removal efficiency, were investigated.

Characterization and validation of an in silico toxicology model to predict the mutagenic potential of drug impurities*

DOE Office of Scientific and Technical Information (OSTI.GOV)

Valerio, Luis G., E-mail: luis.valerio@fda.hhs.gov; Cross, Kevin P.

Control and minimization of human exposure to potential genotoxic impurities found in drug substances and products is an important part of preclinical safety assessments of new drug products. The FDA's 2008 draft guidance on genotoxic and carcinogenic impurities in drug substances and products allows use of computational quantitative structure–activity relationships (QSAR) to identify structural alerts for known and expected impurities present at levels below qualified thresholds. This study provides the information necessary to establish the practical use of a new in silico toxicology model for predicting Salmonella t. mutagenicity (Ames assay outcome) of drug impurities and other chemicals. We describemore » the model's chemical content and toxicity fingerprint in terms of compound space, molecular and structural toxicophores, and have rigorously tested its predictive power using both cross-validation and external validation experiments, as well as case studies. Consistent with desired regulatory use, the model performs with high sensitivity (81%) and high negative predictivity (81%) based on external validation with 2368 compounds foreign to the model and having known mutagenicity. A database of drug impurities was created from proprietary FDA submissions and the public literature which found significant overlap between the structural features of drug impurities and training set chemicals in the QSAR model. Overall, the model's predictive performance was found to be acceptable for screening drug impurities for Salmonella mutagenicity. -- Highlights: ► We characterize a new in silico model to predict mutagenicity of drug impurities. ► The model predicts Salmonella mutagenicity and will be useful for safety assessment. ► We examine toxicity fingerprints and toxicophores of this Ames assay model. ► We compare these attributes to those found in drug impurities known to FDA/CDER. ► We validate the model and find it has a desired predictive performance.« less

Suitability of different containers for the sampling and storage of biogas and biomethane for the determination of the trace-level impurities--A review.

PubMed

Arrhenius, Karine; Brown, Andrew S; van der Veen, Adriaan M H

2016-01-01

The traceable and accurate measurement of biogas impurities is essential in order to robustly assess compliance with the specifications for biomethane being developed by CEN/TC408. An essential part of any procedure aiming to determinate the content of impurities is the sampling and the transfer of the sample to the laboratory. Key issues are the suitability of the sample container and minimising the losses of impurities during the sampling and analysis process. In this paper, we review the state-of-the-art in biogas sampling with the focus on trace impurities. Most of the vessel suitability studies reviewed focused on raw biogas. Many parameters need to be studied when assessing the suitability of vessels for sampling and storage, among them, permeation through the walls, leaks through the valves or physical leaks, sorption losses and adsorption effects to the vessel walls, chemical reactions and the expected initial concentration level. The majority of these studies looked at siloxanes, for which sampling bags, canisters, impingers and sorbents have been reported to be fit-for-purpose in most cases, albeit with some limitations. We conclude that the optimum method requires a combination of different vessels to cover the wide range of impurities commonly found in biogas, which have a wide range of boiling points, polarities, water solubilities, and reactivities. The effects from all the parts of the sampling line must be considered and precautions must be undertaken to minimize these effects. More practical suitability tests, preferably using traceable reference gas mixtures, are needed to understand the influence of the containers and the sampling line on sample properties and to reduce the uncertainty of the measurement. Copyright © 2015 Elsevier B.V. All rights reserved.

Vacancy-hydrogen complexes in ammonothermal GaN

NASA Astrophysics Data System (ADS)

Tuomisto, F.; Kuittinen, T.; Zając, M.; Doradziński, R.; Wasik, D.

2014-10-01

We have applied positron annihilation spectroscopy to study in-grown vacancy defects in bulk GaN crystals grown by the ammonothermal method. We observe a high concentration of Ga vacancy related defects in n-type samples with varying free electron and oxygen content. The positron lifetimes found in these samples suggest that the Ga vacancies are complexed with hydrogen impurities. The number of hydrogen atoms in each vacancy decreases with increasing free electron concentration and oxygen and hydrogen content. The local vibrational modes observed in infrared absorption support this conclusion. Growth of high-quality ammonothermal GaN single crystals with varying electron concentrations. Identification of defect complexes containing a Ga vacancy and 1 or more hydrogen atoms, and possibly O. These vacancy complexes provide a likely explanation for electrical compensation in ammonothermal GaN.

Magnetothermoelectric properties of layered structures for ion impurity scattering

NASA Astrophysics Data System (ADS)

Figarova, S. R.; Huseynov, H. I.; Figarov, V. R.

2018-05-01

In the paper, longitudinal and transverse thermoelectric powers are considered in a magnetic field parallel to the layer plane for scattering of charge carriers by weakly screened impurity ions. Based on the semiclassical approximation, it is obtained that, depending on the position of the Fermi level relative to the miniband top and superlattice period, the thermoelectric power can change sign and amplify.

First-principles calculation of the structure and electronic properties of Fe-substituted Bi2Ti2O7

NASA Astrophysics Data System (ADS)

Huang, Jin-Dou; Zhang, Zhenyi; Lin, Feng; Dong, Bin

2017-12-01

We performed first-principles calculations to investigate the formation energy, geometry structure, and electronic property of Fe-doped Bi2Ti2O7 systems with different Fe doping content. The calculated formation energies indicate that the substitutional configurations of Fe-doping Bi2Ti2O7 are easy to obtain under O-rich growth condition, but their thermodynamic stability decreases with the increase of Fe content. The calculated spin-resolved density of states and band structures indicate that the introduction of Fe into Bi2Ti2O7 brings high spin polarization. The spin-down impurity levels in Fe x Bi2-x Ti2O7 and spin-up impurity levels in Fe x Bi2Ti2-x O7 systems locate in the bottom of conduction band and narrow the band gap significantly, thus leading to the absorption of visible light. Interestingly, the impurity states in Fe x Bi2-x Ti2O7 are the efficient separation center of photogenerated electron and hole, and less affected by Fe doping content, in comparison, the levels of impurity band in Fe x Bi2Ti2-x O7 systems are largely effected by the Fe doping content, and high Fe doping content is the key factor to improve the separating rate of photogenerated electron and hole.

Distribution function of random strains in an elastically anisotropic continuum and defect strengths of T m3 + impurity ions in crystals with zircon structure

NASA Astrophysics Data System (ADS)

Malkin, B. Z.; Abishev, N. M.; Baibekov, E. I.; Pytalev, D. S.; Boldyrev, K. N.; Popova, M. N.; Bettinelli, M.

2017-07-01

We construct a distribution function of the strain-tensor components induced by point defects in an elastically anisotropic continuum, which can be used to account quantitatively for many effects observed in different branches of condensed matter physics. Parameters of the derived six-dimensional generalized Lorentz distribution are expressed through the integrals computed over the array of strains. The distribution functions for the cubic diamond and elpasolite crystals and tetragonal crystals with the zircon and scheelite structures are presented. Our theoretical approach is supported by a successful modeling of specific line shapes of singlet-doublet transitions of the T m3 + ions doped into AB O4 (A =Y , Lu; B =P , V) crystals with zircon structure, observed in high-resolution optical spectra. The values of the defect strengths of impurity T m3 + ions in the oxygen surroundings, obtained as a result of this modeling, can be used in future studies of random strains in different rare-earth oxides.

Magnetic phase investigations on fluorine (F) doped LiFePO4

NASA Astrophysics Data System (ADS)

Radhamani, A. V.

2018-03-01

LiFePO4 (LFP) is a very promising cathode material for Li-ion batteries due to its high thermal stability, less toxicity and high theoretical capacity (170 mAh g-1). Anion doping, especially fluorine (F) at the oxygen site is one way to improve the low electronic conductivity of the material. In this line, fluorine doped LFP was prepared at different fluorine concentrations (1 to 40 mol%) to study the structural, spectroscopic and magnetic properties in view of the material property optimization for battery applications. The investigation of the magnetic properties was found to be successful for the determination of small amounts of magnetic impurities which were not noticeably observed from structural characterizations. Determination of conducting magnetic impurities has its own relevance in the current scenario of Li-ion based battery applications. Systematic characterization studies along with the implications of magnetic phases on the material activity of fluorine doped LiFePO4 nanoparticles will be discussed in detail.

Room temperature aluminum antimonide radiation detector and methods thereof

DOEpatents

Lordi, Vincenzo; Wu, Kuang Jen J.; Aberg, Daniel; Erhart, Paul; Coombs, III, Arthur W; Sturm, Benjamin W

2015-03-03

In one embodiment, a method for producing a high-purity single crystal of aluminum antimonide (AlSb) includes providing a growing environment with which to grow a crystal, growing a single crystal of AlSb in the growing environment which comprises hydrogen (H.sub.2) gas to reduce oxide formation and subsequent incorporation of oxygen impurities in the crystal, and adding a controlled amount of at least one impurity to the growing environment to effectively incorporate at least one dopant into the crystal. In another embodiment, a high energy radiation detector includes a single high-purity crystal of AlSb, a supporting structure for the crystal, and logic for interpreting signals obtained from the crystal which is operable as a radiation detector at a temperature of about 25.degree. C. In one embodiment, a high-purity single crystal of AlSb includes AlSb and at least one dopant selected from a group consisting of selenium (Se), tellurium (Te), and tin (Sn).

Consequences of plasma oxidation and vacuum annealing on the chemical properties and electron accumulation of In2O3 surfaces

NASA Astrophysics Data System (ADS)

Berthold, Theresa; Rombach, Julius; Stauden, Thomas; Polyakov, Vladimir; Cimalla, Volker; Krischok, Stefan; Bierwagen, Oliver; Himmerlich, Marcel

2016-12-01

The influence of oxygen plasma treatments on the surface chemistry and electronic properties of unintentionally doped and Mg-doped In2O3(111) films grown by plasma-assisted molecular beam epitaxy or metal-organic chemical vapor deposition is studied by photoelectron spectroscopy. We evaluate the impact of semiconductor processing technology relevant treatments by an inductively coupled oxygen plasma on the electronic surface properties. In order to determine the underlying reaction processes and chemical changes during film surface-oxygen plasma interaction and to identify reasons for the induced electron depletion, in situ characterization was performed implementing a dielectric barrier discharge oxygen plasma as well as vacuum annealing. The strong depletion of the initial surface electron accumulation layer is identified to be caused by adsorption of reactive oxygen species, which induce an electron transfer from the semiconductor to localized adsorbate states. The chemical modification is found to be restricted to the topmost surface and adsorbate layers. The change in band bending mainly depends on the amount of attached oxygen adatoms and the film bulk electron concentration as confirmed by calculations of the influence of surface state density on the electron concentration and band edge profile using coupled Schrödinger-Poisson calculations. During plasma oxidation, hydrocarbon surface impurities are effectively removed and surface defect states, attributed to oxygen vacancies, vanish. The recurring surface electron accumulation after subsequent vacuum annealing can be consequently explained by surface oxygen vacancies.

Preparation of Boron Nitride Nanoparticles with Oxygen Doping and a Study of Their Room-Temperature Ferromagnetism.

PubMed

Lu, Qing; Zhao, Qi; Yang, Tianye; Zhai, Chengbo; Wang, Dongxue; Zhang, Mingzhe

2018-04-18

In this work, oxygen-doped boron nitride nanoparticles with room-temperature ferromagnetism have been synthesized by a new, facile, and efficient method. There are no metal magnetic impurities in the nanoparticles analyzed by X-ray photoelectron spectroscopy. The boron nitride nanoparticles exhibit a parabolic shape with increase in the reaction time. The saturation magnetization value reaches a maximum of 0.2975 emu g -1 at 300 K when the reaction time is 12 h, indicating that the Curie temperature ( T C ) is higher than 300 K. Combined with first-principles calculation, the coupling between B 2p orbital, N 2p orbital, and O 2p orbital in the conduction bands is the main origin of room-temperature ferromagnetism and also proves that the magnetic moment changes according the oxygen-doping content change. Compared with other room temperature ferromagnetic semiconductors, boron nitride nanoparticles have widely potential applications in spintronic devices because of high temperature oxidation resistance and excellent chemical stability.

Ground-state oxygen holes and the metal–insulator transition in the negative charge-transfer rare-earth nickelates

PubMed Central

Bisogni, Valentina; Catalano, Sara; Green, Robert J.; Gibert, Marta; Scherwitzl, Raoul; Huang, Yaobo; Strocov, Vladimir N.; Zubko, Pavlo; Balandeh, Shadi; Triscone, Jean-Marc; Sawatzky, George; Schmitt, Thorsten

2016-01-01

The metal–insulator transition and the intriguing physical properties of rare-earth perovskite nickelates have attracted considerable attention in recent years. Nonetheless, a complete understanding of these materials remains elusive. Here we combine X-ray absorption and resonant inelastic X-ray scattering (RIXS) spectroscopies to resolve important aspects of the complex electronic structure of rare-earth nickelates, taking NdNiO3 thin film as representative example. The unusual coexistence of bound and continuum excitations observed in the RIXS spectra provides strong evidence for abundant oxygen holes in the ground state of these materials. Using cluster calculations and Anderson impurity model interpretation, we show that distinct spectral signatures arise from a Ni 3d8 configuration along with holes in the oxygen 2p valence band, confirming suggestions that these materials do not obey a conventional positive charge-transfer picture, but instead exhibit a negative charge-transfer energy in line with recent models interpreting the metal–insulator transition in terms of bond disproportionation. PMID:27725665

Local density approximation in site-occupation embedding theory

NASA Astrophysics Data System (ADS)

Senjean, Bruno; Tsuchiizu, Masahisa; Robert, Vincent; Fromager, Emmanuel

2017-01-01

Site-occupation embedding theory (SOET) is a density functional theory (DFT)-based method which aims at modelling strongly correlated electrons. It is in principle exact and applicable to model and quantum chemical Hamiltonians. The theory is presented here for the Hubbard Hamiltonian. In contrast to conventional DFT approaches, the site (or orbital) occupations are deduced in SOET from a partially interacting system consisting of one (or more) impurity site(s) and non-interacting bath sites. The correlation energy of the bath is then treated implicitly by means of a site-occupation functional. In this work, we propose a simple impurity-occupation functional approximation based on the two-level (2L) Hubbard model which is referred to as two-level impurity local density approximation (2L-ILDA). Results obtained on a prototypical uniform eight-site Hubbard ring are promising. The extension of the method to larger systems and more sophisticated model Hamiltonians is currently in progress.

E+ Transition in GaAs1-xNx and GaAs1-xBix Due to Isoelectronic-Impurity-Induced Perturbation of the Conduction Band

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fluegel, B.; Mascarenhas, A.; Ptak, A. J.

2007-01-01

An above-band-gap transition E{sub +} is experimentally observed in the dilute GaAs{sub 1-x}Bi{sub x} alloy. Precise measurements at very low dilutions are made of the above-band-gap transition E{sub +} that is observed in GaAs{sub 1-x}N{sub x}, making it possible to compare the behavior of the different isoelectronic traps Bi and N in the common host GaAs with respect to their perturbation to the host electronic structure. We suggest that the origin of the E{sub +} level observed in GaAs is not the isolated isoelectronic impurity level N{sub x}, as is presumed in the band-anticrossing model, but rather the isoelectronic-impurity-induced perturbationmore » of the conduction band L{sub 6}{sup c}.« less

On a direct connection of the transition metal impurity levels to the band edge discontinuities in semiconductor heterojunctions

NASA Astrophysics Data System (ADS)

Langer, Jerzy M.; Heinrich, Helmut

1985-11-01

Our recent proposal of using the transition metal impurity levels to predict the isovalent heterojunction (HJ) band-edge discontinuities is further discussed. It is shown that for Ga 1-xAl xAs/GaAs heterojunctions most of the recent discontinuity data follow within experimental error the prediction of the ΔE cb: ΔE vb= 0.64:0.36 discontinuity ratio derived from the Fe 2+ level position in Ga 1-xAl xAs compound. Predictions of valence-band discontinuities for the other III-V and II-VI HJ systems are also given.

Multi-photon Rabi oscillations in high spin paramagnetic impurity

NASA Astrophysics Data System (ADS)

Bertaina, S.; Groll, N.; Chen, L.; Chiorescu, I.

2011-10-01

We report on multiple photon monochromatic quantum oscillations (Rabi oscillations) observed by pulsed EPR (Electron Paramagnetic Resonance) of Mn2+ (S = 5/2) impurities in MgO. We find that when the microwave magnetic field is similar or large than the anisotropy splitting, the Rabi oscillations have a spectrum made of many frequencies not predicted by the S = l/2 Rabi model. We show that these new frequencies come from multiple photon coherent manipulation of the multi-level spin impurity. We develop a model based on the crystal field theory and the rotating frame approximation, describing the observed phenomenon with a very good agreement.

Effects of impurity doping on ionic conductivity and polarization phenomenon in TlBr

NASA Astrophysics Data System (ADS)

Du, Mao-Hua

2013-02-01

Ionic conductivity due to vacancy diffusion and the resulting polarization phenomenon are major challenges to the development of TlBr radiation detector. It had been proposed that impurity doping of TlBr can suppress the ionic conductivity because the impurities can getter vacancies to form neutral complexes. This paper shows that the isolated vacancies can maintain their equilibrium concentrations even at room temperature, rendering any gettering methods ineffective. The main effect of doping is to change the Fermi level and consequently the vacancy concentration. The minimal ionic conductivity is reached at the donor concentration of [D+] = 4 × 1016 cm-3.

Effect of boron doping on first-order Raman scattering in superconducting boron doped diamond films

NASA Astrophysics Data System (ADS)

Kumar, Dinesh; Chandran, Maneesh; Ramachandra Rao, M. S.

2017-05-01

Aggregation of impurity levels into an impurity band in heavily boron doped diamond results in a background continuum and discrete zone centre phonon interference during the inelastic light scattering process. In order to understand the Raman scattering effect in granular BDD films, systematically heavily doped samples in the semiconducting and superconducting regimes have been studied using the excitation wavelengths in the UV and visible regions. A comprehensive analysis of the Fano resonance effect as a function of the impurity concentrations and the excitation frequencies is presented. Various Raman modes available in BDD including signals from the grain boundaries are discussed.

Electronic structure of Fe, Co, and Ni impurities in Pd

DOE Office of Scientific and Technical Information (OSTI.GOV)

van Acker, J.F.; Weijs, P.W.J.; Fuggle, J.C.

1988-11-15

A photoemission study of the valence bands of the dilute alloys PdFe, PdCo, and PdNi is presented. We use the Cooper minimum effect to estimate the local density of states on the impurity site. The behavior of transition-metal impurities in a transition-metal matrix is shown to be very different from their behavior in s-p metals. Our conclusion is that the Fe and Co 3d states are mixed with states throughout the Pd 4d band, while the Ni contribution to the spectra is dominated by a peak of (minority) 3d states near the Fermi level.

Coulomb Impurity Problem of Graphene in Strong Coupling Regime in Magnetic Fields.

PubMed

Kim, S C; Yang, S-R Eric

2015-10-01

We investigate the Coulomb impurity problem of graphene in strong coupling limit in the presence of magnetic fields. When the strength of the Coulomb potential is sufficiently strong the electron of the lowest energy boundstate of the n = 0 Landau level may fall to the center of the potential. To prevent this spurious effect the Coulomb potential must be regularized. The scaling function for the inverse probability density of this state at the center of the impurity potential is computed in the strong coupling regime. The dependence of the computed scaling function on the regularization parameter changes significantly as the strong coupling regime is approached.

Impurity measurements in semiconductor materials using trace element accelerator mass spectrometry

NASA Astrophysics Data System (ADS)

McDaniel, F. D.; Datar, S. A.; Nigam, M.; Ravi Prasad, G. V.

2002-05-01

Accelerator mass spectrometry (AMS) is commonly used to determine the abundance ratios of long-lived isotopes such as 10B, 14C, 36Cl, 129I, etc. to their stable counterparts at levels as low as 10 -16. Secondary ion mass spectrometry (SIMS) is routinely used to determine impurity levels in materials by depth profiling techniques. Trace-element accelerator mass spectrometry (TEAMS) is a combination of AMS and SIMS, presently being used at the University of North Texas, for high-sensitivity (ppb) impurity analyses of stable isotopes in semiconductor materials. The molecular break-up characteristics of AMS are used with TEAMS to remove the molecular interferences present in SIMS. Measurements made with different substrate/impurity combinations demonstrate that TEAMS has higher sensitivity for many elements than other techniques such as SIMS and can assist with materials characterization issues. For example, measurements of implanted As in the presence of Ge in Ge xSi 1- x/Si is difficult with SIMS because of molecular interferences from 74GeH, 29Si 30Si 16O, etc. With TEAMS, the molecular interferences are removed and higher sensitivities are obtained. Measured substrates include Si, SiGe, CoSi 2, GaAs and GaN. Measured impurities include B, N, F, Mg, P, Cl, Cr, Fe, Ni, Co, Cu, Zn, Ge, As, Se, Mo, Sn and Sb. A number of measurements will be presented to illustrate the range and power of TEAMS.

Reichardt's dye and its reactions with the alkylating agents 4-chloro-1-butanol, ethyl methanesulfonate, 1-bromobutane and Fast Red B - a potentially useful reagent for the detection of genotoxic impurities in pharmaceuticals.

PubMed

Corrigan, Damion K; Whitcombe, Michael J; McCrossen, Sean; Piletsky, Sergey

2009-04-01

Alkylating agents are potentially genotoxic impurities that may be present in drug products. These impurities occur in pharmaceuticals as by-products from the synthetic steps involved in drug production, as impurities in starting materials or from in-situ reactions that take place in the final drug product. Currently, analysis for genotoxic impurities is typically carried out using either HPLC/MS or GC/MS. These techniques require specialist expertise, have long analysis times and often use sample clean-up procedures. Reichardt's dye is well known for its solvatochromic properties. In this paper the dye's ability to undergo alkylation is reported. The reaction between Reichardt's dye and alkylating agents such as 4-chloro-1-butanol and ethyl methanesulfonate was monitored spectrophotometrically at 618 nm in acetonitrile and 624 nm in N,N-dimethylformamide. Changes in absorption were observed using low levels of alkylating agent (5-10 parts per million). Alkylation of the dye with 4-chloro-1-butanol and ethyl methanesulfonate was confirmed. Reichardt's dye, and its changing UV absorption, was examined in the presence of paracetamol (10 and 100 mg/ml). Whilst the alkylation-induced changes in UV absorption were not as pronounced as with standard solutions, detection of alkylation was still possible. Using standard solutions and in the presence of a drug matrix, Reichardt's dye shows promise as a reagent for detection of low levels of industrially important alkylating agents.

The application of structure-based assessment to support safety and chemistry diligence to manage genotoxic impurities in active pharmaceutical ingredients during drug development.

PubMed

Dobo, Krista L; Greene, Nigel; Cyr, Michelle O; Caron, Stéphane; Ku, Warren W

2006-04-01

Starting materials and intermediates used to synthesize pharmaceuticals are reactive in nature and may be present as impurities in the active pharmaceutical ingredient (API) used for preclinical safety studies and clinical trials. Furthermore, starting materials and intermediates may be known or suspected mutagens and/or carcinogens. Therefore, during drug development due diligence need be applied from two perspectives (1) to understand potential mutagenic and carcinogenic risks associated with compounds used for synthesis and (2) to understand the capability of synthetic processes to control genotoxic impurities in the API. Recently, a task force comprised of experts from pharmaceutical industry proposed guidance, with recommendations for classification, testing, qualification and assessing risk of genotoxic impurities. In our experience the proposed structure-based classification, has differentiated 75% of starting materials and intermediates as mutagenic and non-mutagenic with high concordance (92%) when compared with Ames results. Structure-based assessment has been used to identify genotoxic hazards, and prompted evaluation of fate of genotoxic impurities in API. These two assessments (safety and chemistry) culminate in identification of genotoxic impurities known or suspected to exceed acceptable levels in API, thereby triggering actions needed to assure appropriate control and measurement methods are in place. Hypothetical case studies are presented demonstrating this multi-disciplinary approach.

Determination of dew point conditions for CO2 with impurities using microfluidics.

PubMed

Song, Wen; Fadaei, Hossein; Sinton, David

2014-03-18

Impurities can greatly modify the phase behavior of carbon dioxide (CO2), with significant implications on the safety and cost of transport in pipelines. In this paper we demonstrate a microfluidic approach to measure the dew point of such mixtures, specifically the point at which water in supercritical CO2 mixtures condenses to a liquid state. The method enables direct visualization of dew formation (∼ 1-2 μm diameter droplets) at industrially relevant concentrations, pressures, and temperatures. Dew point measurements for the well-studied case of pure CO2-water agreed well with previous theoretical and experimental data over the range of pressure (up to 13.17 MPa), temperature (up to 50 °C), and water content (down to 0.00229 mol fraction) studied. The microfluidic approach showed a nearly 3-fold reduction in error as compared to previous methods. When applied to a mixture with nitrogen (2.5%) and oxygen (5.8%) impurities--typical of flue gas from natural gas oxy-fuel combustion processes--the measured dew point pressure increased on average 17.55 ± 5.4%, indicating a more stringent minimum pressure for pipeline transport. In addition to increased precision, the microfluidic method offers a direct measurement of dew formation, requires very small volumes (∼ 10 μL), and is applicable to ultralow water contents (<0.005 mol fractions), circumventing the limits of previous methods.

Ce and La single- and double-substitutional defects in yttrium aluminum garnet: first-principles study.

PubMed

Muñoz-García, Ana Belén; Seijo, Luis

2011-02-10

The atomistic structure, energetics, and electronic structure of single-substitutional Ce and La defects and double-substitutional Ce-La defects in Ce,La-codoped yttrium aluminum garnet (YAG) Y(3)Al(5)O(12) have been studied by means of first-principles periodic boundary conditions density functional theory calculations. Single substitution of Y by Ce or by La produces atomistic expansions around the impurities, which are significantly smaller than the ionic radii mismatches and the overall lattice distortions are found to be confined within their second coordination spheres. In double-substitutional defects, the impurities tend to be as close as possible. La-codoping Ce:YAG provokes an anisotropic expansion around Ce defects. The Ce impurity introduces 4f occupied states in the 5.0 eV computed gap of YAG, peaking 0.25 eV above the top of the valence band, and empty 4f, 5d, and 6s states starting at 3.8 eV in the gap and spreading over the conduction band. La-codoping produces very small effects on the electronic structure of Ce:YAG, the most visible one being the decrease in covalent bonding with one of the oxygen atoms, which shifts 0.05 Å away from Ce and gets 0.04 Å closer to La in the most stable Ce-La double-substitutional defect.

Defect engineering of the oxygen-vacancy clusters formation in electron irradiated silicon by isovalent doping: An infrared perspective

NASA Astrophysics Data System (ADS)

Londos, C. A.; Sgourou, E. N.; Chroneos, A.

2012-12-01

Infrared spectroscopy was used to study the production and evolution of oxygen-vacancy (VOn for n = 1, 2, 3 and VmO for m = 1, 2, 3) clusters, in electron-irradiated Czochralski silicon (Cz-Si) samples, doped with isovalent dopants. It was determined that the production of the VO pair is enhanced in Ge-doped Si but is suppressed in Sn and Pb-doped Si. The phenomenon is discussed in terms of the competition between isovalent dopants and oxygen atoms in capturing vacancies in the course of irradiation. In the case of Ge, only transient GeV pairs form, leading finally to an increase of the VO production. Conversely, for Sn and Pb the corresponding pairs with vacancies are stable, having an opposite impact on the formation of VO pairs. Regarding V2O and V3O clusters, our measurements indicate that Ge doping enhances their formation, although Sn and Pb dopants suppress it. Similar arguments as those for the VO pair could be put forward, based on the effect of isovalent impurities on the availability of vacancies. Additionally, it was found that the conversion ratio of VO to VO2 decreases as the covalent radius of the isovalent dopant increases. These results are discussed in terms of the local strains introduced by the isovalent dopants in the Si lattice. These local strains affect the balance of the intrinsic defects created as a result of irradiation, as well as the balance between the two main reactions (VO + Oi → VO2 and VO + SiI → Oi) participating in the VO annealing, leading finally to a decrease of the VO2 production. The larger the covalent radius of the isovalent dopant (rGe < rSn < rPb), the larger the introduced strains in the lattice and then the less the VO2 formation in accordance with our experimental results. Interestingly, an opposite trend was observed for the conversion ratio of VO2 to VO3. The phenomenon is attributed to the enhanced diffusivity of oxygen impurity as a result of the presence of isovalent dopants, leading to an enhanced formation of the VO3 cluster. The results indicate that isovalent doping of Si is an effective way to control the formation of the deleterious oxygen-vacancy clustering that can affect Si-based devices.

Energetics of halogen impurities in thorium dioxide

NASA Astrophysics Data System (ADS)

Kuganathan, Navaratnarajah; Ghosh, Partha S.; Arya, Ashok K.; Dey, Gautam K.; Grimes, Robin W.

2017-11-01

Defect energies for halogen impurity atoms (Cl, Br and I) in thoria are calculated using the generalized gradient approximation and projector augmented plane wave potentials under the framework of density functional theory. The energy to place a halogen atom at a pre-existing lattice site is the incorporation energy. Seven sites are considered: octahedral interstitial, O vacancy, Th vacancy, Th-O di-vacancy cluster (DV) and the three O-Th-O tri-vacancy cluster (NTV) configurations. For point defects and vacancy clusters, neutral and all possible defect charge states up to full formal charge are considered. The most favourable incorporation site for Cl is the singly charged positive oxygen vacancy while for Br and I it is the NTV1 cluster. By considering the energy to form the defect sites, solution energies are generated. These show that in both ThO2-x and ThO2 the most favourable solution equilibrium site for halides is the single positively charged oxygen vacancy (although in ThO2, I demonstrates the same solubility in the NTV1 and DV clusters). Solution energies are much lower in ThO2-x than in ThO2 indicating that stoichiometry is a significant factor in determining solubility. In ThO2, all three halogens are highly insoluble and in ThO2-x Br and I remain insoluble. Although ½Cl2 is soluble in ThO2-x alternative phases such as ZrCl4 exist which are of lower energy.

Femtosecond pulsed laser deposition of amorphous, ultrahard boride thin films

NASA Astrophysics Data System (ADS)

Stock, Michael; Molian, Pal

2004-05-01

Amorphous thin films (300-500 nm) of ultrahard AlMgB10 with oxygen and carbon impurities were grown on Si (100) substrates at 300 K using a solid target of AlMgB14 containing a spinel phase (MgAl2O4) and using a 120 fs pulsed, 800 nm wavelength Ti:sapphire laser. The films were subsequently annealed in argon gas up to 1373 K for 2 h. Scanning electron microscopy (SEM) was used to examine the particulate formation, atomic force microscopy was employed to characterize the film surface topography, x-ray diffraction and transmission electron microscopy were used to determine the microstructure, x-ray photoelectron spectroscopy was performed to examine the film composition, and nanoindentation was employed to study the hardness of thin films. The as-deposited and postannealed films (up to 1273 K) had a stochiometry of AlMgB10 with a significant amount of oxygen and carbon impurities and exhibited amorphous structures for a maximum hardness of 40+/-3 GPa. However, postannealing at higher temperatures led to crystallization and transformation of the film to SiB6 with a substantial loss in hardness. Results are also compared with our previous study on 23 ns, 248 nm wavelength (KrF excimer) pulsed laser deposition of AlMgB14 reported in this journal [Y. Tian, A. Constant, C. C. H. Lo, J. W. Anderegg, A. M. Russell, J. E. Snyder, and P. A. Molian, J. Vac. Sci. Technol. A 21, 1055 (2003)]. .

Phonon-assisted changes in charge states of deep level defects in germanium

NASA Astrophysics Data System (ADS)

Markevich, A. V.; Litvinov, V. V.; Emtsev, V. V.; Markevich, V. P.; Peaker, A. R.

2006-04-01

Electronic processes associated with changes in the charge states of the vacancy-oxygen center (VO or A center) and vacancy-group-V-impurity atom (P, As, Sb or Bi) pairs (E centers) in irradiated germanium crystals have been studied using deep level transient spectroscopy (DLTS), high-resolution Laplace DLTS and Hall effect measurements. It is found that the electron emission and capture processes related to transitions between the doubly and the singly negatively charged states of the A center and the E centers in Ge are phonon-assisted, i.e., they are accompanied by significant vibrations and re-arrangements of atoms in the vicinity of the defects. Manifestations of the phonon involvements are: (i) temperature-dependent electron capture cross-sections which are well described in the frame of the multi-phonon-assisted capture model; (ii) large changes in entropy related to the ionization of the defects and, associated with these, temperature-dependent positions of energy levels; and (iii) electron emission via phonon-assisted tunneling upon the application of electric field. These effects have been considered in detail for the vacancy-oxygen and the vacancy-donor complexes. On the basis of a combined analysis of the electronic processes a configuration-coordinate diagram of the acceptor states of the A and E centers is plotted. It is found that changes in the entropy of ionization and the energy for electron emission for these traps follow the empirical Meyer-Neldel rule. A model based on multi-phonon-assisted carrier emission from defects is adapted for the explanation of the origin of this rule for the case of electronic processes in Ge.

Development of downstream processing to minimize beta-glucan impurities in GMP-manufactured therapeutic antibodies.

PubMed

Vigor, Kim; Emerson, John; Scott, Robert; Cheek, Julia; Barton, Claire; Bax, Heather J; Josephs, Debra H; Karagiannis, Sophia N; Spicer, James F; Lentfer, Heike

2016-11-01

The presence of impurities or contaminants in biological products such as monoclonal antibodies (mAb) could affect efficacy or cause adverse reactions in patients. ICH guidelines (Q6A and Q6B) are in place to regulate the level of impurities within clinical drug products. An impurity less often reported and, therefore, lacking regulatory guideline is beta-glucan. Beta-glucans are polysaccharides of d-glucose monomers linked by (1-3) beta-glycosidic bonds, and are produced by prokaryotic and eukaryotic organisms, including plants. They may enter manufacturing processes via raw materials such as cellulose-based membrane filters or sucrose. Here we report the detection of beta-glucan contamination of a monoclonal IgE antibody (MOv18), manufactured in our facility for a first-in-human, first-in-class clinical trial in patients with cancer. Since beta-glucans have potential immunostimulatory properties and can cause symptomatic infusion reactions, it was of paramount importance to identify the source of beta-glucans in our product and to reduce the levels to clinically insignificant concentrations. We identified beta-glucans in sucrose within the formulation buffer and within the housing storage buffer of the virus removal filter. We also detected low level beta-glucan contamination in two of four commercially available antibodies used in oncology. Both formulation buffers contained sucrose. We managed to reduce levels of beta-glucan in our product 10-fold, by screening all sucrose raw material, filtering the sucrose by Posidyne® membrane filtration, and by incorporating extra wash steps when preparing the virus removal filter. The beta-glucan levels now lie within a range that is unlikely to cause clinically significant immunological effects. © 2016 American Institute of Chemical Engineers Biotechnol. Prog., 32:1494-1502, 2016. © 2016 American Institute of Chemical Engineers.

Optimization of ionic conductivity in doped ceria

PubMed Central

Andersson, David A.; Simak, Sergei I.; Skorodumova, Natalia V.; Abrikosov, Igor A.; Johansson, Börje

2006-01-01

Oxides with the cubic fluorite structure, e.g., ceria (CeO2), are known to be good solid electrolytes when they are doped with cations of lower valence than the host cations. The high ionic conductivity of doped ceria makes it an attractive electrolyte for solid oxide fuel cells, whose prospects as an environmentally friendly power source are very promising. In these electrolytes, the current is carried by oxygen ions that are transported by oxygen vacancies, present to compensate for the lower charge of the dopant cations. Ionic conductivity in ceria is closely related to oxygen-vacancy formation and migration properties. A clear physical picture of the connection between the choice of a dopant and the improvement of ionic conductivity in ceria is still lacking. Here we present a quantum-mechanical first-principles study of the influence of different trivalent impurities on these properties. Our results reveal a remarkable correspondence between vacancy properties at the atomic level and the macroscopic ionic conductivity. The key parameters comprise migration barriers for bulk diffusion and vacancy–dopant interactions, represented by association (binding) energies of vacancy–dopant clusters. The interactions can be divided into repulsive elastic and attractive electronic parts. In the optimal electrolyte, these parts should balance. This finding offers a simple and clear way to narrow the search for superior dopants and combinations of dopants. The ideal dopant should have an effective atomic number between 61 (Pm) and 62 (Sm), and we elaborate that combinations of Nd/Sm and Pr/Gd show enhanced ionic conductivity, as compared with that for each element separately. PMID:16478802

Optimization of ionic conductivity in doped ceria.

PubMed

Andersson, David A; Simak, Sergei I; Skorodumova, Natalia V; Abrikosov, Igor A; Johansson, Börje

2006-03-07

Oxides with the cubic fluorite structure, e.g., ceria (CeO2), are known to be good solid electrolytes when they are doped with cations of lower valence than the host cations. The high ionic conductivity of doped ceria makes it an attractive electrolyte for solid oxide fuel cells, whose prospects as an environmentally friendly power source are very promising. In these electrolytes, the current is carried by oxygen ions that are transported by oxygen vacancies, present to compensate for the lower charge of the dopant cations. Ionic conductivity in ceria is closely related to oxygen-vacancy formation and migration properties. A clear physical picture of the connection between the choice of a dopant and the improvement of ionic conductivity in ceria is still lacking. Here we present a quantum-mechanical first-principles study of the influence of different trivalent impurities on these properties. Our results reveal a remarkable correspondence between vacancy properties at the atomic level and the macroscopic ionic conductivity. The key parameters comprise migration barriers for bulk diffusion and vacancy-dopant interactions, represented by association (binding) energies of vacancy-dopant clusters. The interactions can be divided into repulsive elastic and attractive electronic parts. In the optimal electrolyte, these parts should balance. This finding offers a simple and clear way to narrow the search for superior dopants and combinations of dopants. The ideal dopant should have an effective atomic number between 61 (Pm) and 62 (Sm), and we elaborate that combinations of Nd/Sm and Pr/Gd show enhanced ionic conductivity, as compared with that for each element separately.

Glycolic acid physical properties and impurities assessment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lambert, D. P.; Pickenheim, B. R.; Bibler, N. E.

This document has been revised due to recent information that the glycolic acid used in Savannah River National Laboratory (SRNL) experiments contains both formaldehyde and methoxyacetic acid. These impurities were in the glycolic acid used in the testing included in this report and in subsequent testing using DuPont (now called Chemours) supplied Technical Grade 70 wt% glycolic acid. However, these impurities were not reported in earlier revisions. Additional data concerning the properties of glycolic acid have also been added to this report. The Defense Waste Processing Facility (DWPF) is planning to implement a nitric-glycolic acid flowsheets to increase attainment tomore » meet closure commitment dates during Sludge Batch 9. In fiscal year 2009, SRNL was requested to determine the physical properties of formic and glycolic acid blends. Blends of formic acid in glycolic acid were prepared and their physical properties tested. Increasing amounts of glycolic acid led to increases in blend density, viscosity and surface tension as compared to the 90 wt% formic acid that is currently used at DWPF. These increases are small, however, and are not expected to present any difficulties in terms of processing. The effect of sulfur impurities in Technical Grade glycolic acid was studied for its impact on DWPF glass quality. While the glycolic acid specification allows for more sulfate than the current formic acid specification, the ultimate impact is expected to be on the order of 0.033 wt% sulfur in glass. Note that lower sulfur content glycolic acid could likely be procured at some increased cost if deemed necessary. A paper study on the effects of radiation on glycolic acid was performed. The analysis indicates that substitution of glycolic acid for formic acid would not increase the radiolytic production rate of H2 and cause an adverse effect in the Slurry Receipt and Adjustment Tank (SRAT) or Slurry Mix Evaporator (SME) process. It has been cited that glycolic acid solutions that are depleted of O2 when subjected to large radiation doses produced considerable quantities of a non-diffusive polymeric material. Considering a constant air purge is maintained in the SRAT and the solution is continuously mixed, oxygen depletion seems unlikely, however, if this polymer is formed in the SRAT solution, the rheology of the solution may be affected and pumping of the solution may be hindered. However, an irradiation test with a simulated SRAT product supernate containing glycolic acid in an oxygen depleted atmosphere found no evidence of polymerization.« less

Impurity confinement and transport in high confinement regimes without edge localized modes on DIII-D [Impurity confinement and transport in high confinement regimes without ELMs on DIII-D

DOE PAGES

Grierson, Brian A.; Burrell, Keith H.; Nazikian, Raffi M.; ...

2015-04-17

Here, impurity transport in the DIII-D tokamak is investigated in stationary high confinement (H-mode) regimes without edge localized modes (ELMs). In plasmas maintained by resonant magnetic perturbation (RMP) ELM-suppression and QH-mode the confinement time of fluorine (Z=9) is equivalent to that in ELMing discharges with 40 Hz ELMs. For selected discharges with impurity injection the impurity particle confinement time compared to the energy confinement time is in the range of τ p/τ e ≈ 2 $-$ 3. In QH-mode operation the impurity confinement time is shown to be smaller for intense, coherent magnetic and density fluctuations of the edge harmonicmore » oscillation than weaker fluctuations. Transport coefficients are derived from the time evolution of the impurity density profile and compared to neoclassical and turbulent transport models NEO and TGLF. Neoclassical transport of fluorine is found to be small compared to the experimental values. In the ELMing and RMP ELM-suppressed plasma the impurity transport is affected by the presence of tearing modes. For radii larger than the mode radius the TGLF diffusion coefficient is smaller than the experimental value by a factor of 2-3, while the convective velocity is within error estimates. Low levels of diffusion are observed for radii smaller than the tearing mode radius. In the QH-mode plasma investigated, the TGLF diffusion coefficient higher inside of ρ = 0.4 and lower outside of 0.4 than the experiment, and the TGLF convective velocity is more negative by a factor of approximately 1.7.« less

Development of Laser Fabricated Ti-6Al-4V

NASA Technical Reports Server (NTRS)

deGroh, Henry C., III

2006-01-01

Laser Engineered Net Shaping (LENS) depositions with Ti-6Al-4V gas-atomized powder were accomplished at five different temperatures, ranging from 30 to 400 C, imposed on the base plate. These base plate temperatures were employed in an effort to relieve stresses which develop during the deposition. Warpage of the base plate was monitored. Only a slight decline in warpage was observed as the base plate temperature was increased. Results indicate that substrate temperatures closer to the stress relief minimum of 480 C would relieve deposition stresses, though process parameters would likely need to be modified to compensate for the higher base plate temperature. The compositions of the as-received powder and the LENS deposited material were chemically analyzed. The oxygen content of the LENS material was 0.154 wt.% which is less than the maximum impurity limit of 0.2 percent for commercial Ti-6Al-4V alloys, but is over the limit allowed in ELI grade (0.13 percent). The level of oxygen in the commercial base plate used was only 0.0635 percent. Tensile specimens were machined from the LENS deposited material and tested in tension at room temperature. The ultimate and yield tensile stresses of the LENS material were about 1200 and 1150 MPa respectively, which is about 20 percent higher than the strengths of wrought Ti-6Al-4V. The higher strength of the LENS material was due to its fine structure and high oxygen content. The LENS deposits were not fully dense; voids were frequent at the interfaces between deposited layers. These dispersed sheets of voids were parallel to the longitudinal axis of the resulting tensile specimens. Apparently there was sufficient continuous, fully dense material longitudinally to enable the high strengths. Ductility was low in the LENS material. Percent elongation at failure in the LENS material was near 4 percent, which is less than half of what is usually expected from Ti-6Al-4V. The low ductility was caused by high oxygen levels, and the presence of voids. It is likely that the relatively high scan speeds used in our depositions contributed to the lack of full density in our LENS material.

P-type doping of GaN

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wong, Raechelle Kimberly

2000-04-01

After implantation of As, As + Be, and As + Ga into GaN and annealing for short durations at temperatures as high as 1500 C, the GaN films remained highly resistive. It was apparent from c-RBS studies that although implantation damage did not create an amorphous layer in the GaN film, annealing at 1500 C did not provide enough energy to completely recover the radiation damage. Disorder recovered significantly after annealing at temperatures up to 1500 C, but not completely. From SIMS analysis, oxygen contamination in the AIN capping layer causes oxygen diffusion into the GaN film above 1400 C.more » The sapphire substrate (A1203) also decomposed and oxygen penetrated into the backside of the GaN layer above 1400 C. To prevent donor-like oxygen impurities from the capping layer and the substrate from contaminating the GaN film and compensating acceptors, post-implantation annealing should be done at temperatures below 1500 C. Oxygen in the cap could be reduced by growing the AIN cap on the GaN layer after the GaN growth run or by depositing the AIN layer in a ultra high vacuum (UHV) system post-growth to minimize residual oxygen and water contamination. With longer annealing times at 1400 C or at higher temperatures with a higher quality AIN, the implantation drainage may fully recover.« less

Investigation of the oxygen exchange mechanism on Pt|yttria stabilized zirconia at intermediate temperatures: Surface path versus bulk path

PubMed Central

Opitz, Alexander K.; Lutz, Alexander; Kubicek, Markus; Kubel, Frank; Hutter, Herbert; Fleig, Jürgen

2011-01-01

The oxygen exchange kinetics of platinum on yttria-stabilized zirconia (YSZ) was investigated by means of geometrically well-defined Pt microelectrodes. By variation of electrode size and temperature it was possible to separate two temperature regimes with different geometry dependencies of the polarization resistance. At higher temperatures (550–700 °C) an elementary step located close to the three phase boundary (TPB) with an activation energy of ∼1.6 eV was identified as rate limiting. At lower temperatures (300–400 °C) the rate limiting elementary step is related to the electrode area and exhibited a very low activation energy in the order of 0.2 eV. From these observations two parallel pathways for electrochemical oxygen exchange are concluded. The nature of these two elementary steps is discussed in terms of equivalent circuits. Two combinations of parallel rate limiting reaction steps are found to explain the observed geometry dependencies: (i) Diffusion through an impurity phase at the TPB in parallel to diffusion of oxygen through platinum – most likely along Pt grain boundaries – as area-related process. (ii) Co-limitation of oxygen diffusion along the Pt|YSZ interface and charge transfer at the interface with a short decay length of the corresponding transmission line (as TPB-related process) in parallel to oxygen diffusion through platinum. PMID:22210951

Tunneling effects in the current-voltage characteristics of high-efficiency GaAs solar cells

NASA Technical Reports Server (NTRS)

Kachare, R.; Anspaugh, B. E.; Garlick, G. F. J.

1988-01-01

Evidence is that tunneling via states in the forbidden gap is the dominant source of excess current in the dark current-voltage (I-V) characteristics of high-efficiency DMCVD grown Al(x)Ga(1-x)As/GaAs(x is equal to or greater than 0.85) solar cells. The dark forward and reverse I-V measurements were made on several solar cells, for the first time, at temperatures between 193 and 301 K. Low-voltage reverse-bias I-V data of a number of cells give a thermal activation energy for excess current of 0.026 + or - 0.005 eV, which corresponds to the carbon impurity in GaAs. However, other energy levels between 0.02 eV and 0.04 eV were observed in some cells which may correspond to impurity levels introduced by Cu, Si, Ge, or Cd. The forward-bias excess current is mainly due to carrier tunneling between localized levels created in the space-charge layer by impurities such as carbon, which are incorporated during the solar cell growth process. A model is suggested to explain the results.

Sulfur Tolerant Solid Oxide Fuel Cell for Coal Syngas Application: Experimental Study on Diverse Impurity Effects and Fundamental Modeling of Electrode Kinetics

NASA Astrophysics Data System (ADS)

Gong, Mingyang

With demand over green energy economy, fuel cells have been developed as a promising energy conversion technology with higher efficiency and less emission. Solid oxide fuel cells (SOFC) can utilize various fuels in addition to hydrogen including coal derived sygas, and thus are favored for future power generation due to dependence on coal in electrical industry. However impurities such as sulfur and phosphorous present in coal syngas in parts per million (p.p.m.) levels can severely poison SOFC anode typically made of Ni/yttria-stabilized-zirconia (Ni-YSZ) and limit SOFC applicability in economically derivable fuels. The focus of the research is to develop strategy for application of high performance SOFC in coal syngas with tolerance against trace impurities such as H2S and PH3. To realize the research goal, the experimental study on sulfur tolerant anode materials and examination of various fuel impurity effects on SOFC anode are combined with electrochemical modeling of SOFC cathode kinetics in order to benefit design of direct-coal-syngas SOFC. Tolerant strategy for SOFC anode against sulfur is studied by using alternative materials which can both mitigate sulfur poisoning and function as active anode components. The Ni-YSZ anode was modified by incorporation of lanthanum doped ceria (LDC) nano-coatings via impregnation. Cell test in coal syngas containing 20 ppm H2S indicated the impregnated LDC coatings inhibited on-set of sulfur poisoning by over 10hrs. Cell analysis via X-ray photon spectroscopy (XPS), X-ray diffraction (XRD) and electrochemistry revealed LDC coatings reacted with H2S via chemisorptions, resulting in less sulfur blocking triple--phase-boundary and minimized performance loss. Meanwhile the effects of PH3 impurity on SOFC anode is examined by using Ni-YSZ anode supported SOFC. Degradation of cell is found to be irreversible due to adsorption of PH3 on TPB and further reaction with Ni to form secondary phases with low melting point. The feasibility of mixed ionic and electronic conductive (MIEC) metal oxides with perovskite structure (ABO3) as alternative ceramic SOFC anodes in coal syngas has been examined by PH3 exposure test. The study found although perovskite anodes can be generally more tolerant against H2S, further examination on PH3 tolerance is indispensable before their extensive application in coal syngas. On the theoretical end it is this research's initiative that oxygen reduction reaction at mixed ionic and electronic conductive (MIEC) cathode is a key factor controlling SOFC performance at intermediate temperature (700˜850°C). It is generally recognized that the overall charge-transfer process could occur through both surface pathway at triple-phase boundary (3PB) and bulk pathway at electrolyte/cathode interface (2PB). A modified one-dimensional model is thus developed to predict defect evolution of MIEC cathode under overpotential by incorporating multi-step charge-transfer into the bi-pathway continuum model. Finite volume control method is applied to obtain solutions for the model. The simulation predicted kinetics transition from 3PB control to 2PB control as cathodic overpotential stepping from -0.2V to -0.4V, depending on the material properties parameters. Meanwhile significant activation behavior of the MIEC electrode was also observed as indicated by extension of reaction region towards gas-exposed oxide surface. This model addressed contribution from electrochemical-controlled rate-limiting steps (RLSs) on the reduction kinetics, and identified the role played by multiple material property parameters such as surface oxygen ion concentration and bulk vacancy concentration on the kinetics transition. Combined academic knowledge gained through experimental investigation and theoretical simulation in this research would benefit the future design, development and application strategy of high-performance SOFC in coal syngas fuels.

Oxygen vacancy induced phase formation and room temperature ferromagnetism in undoped and Co-doped TiO2 thin films

NASA Astrophysics Data System (ADS)

Mohanty, P.; Mishra, N. C.; Choudhary, R. J.; Banerjee, A.; Shripathi, T.; Lalla, N. P.; Annapoorni, S.; Rath, Chandana

2012-08-01

TiO2 and Co-doped TiO2 (CTO) thin films deposited at various oxygen partial pressures by pulsed laser deposition exhibit room temperature ferromagnetism (RTFM) independent of their phase. Films deposited at 0.1 mTorr oxygen partial pressure show a complete rutile phase confirmed from glancing angle x-ray diffraction and Raman spectroscopy. At the highest oxygen partial pressure, i.e. 300 mTorr, although the TiO2 film shows a complete anatase phase, a small peak corresponding to the rutile phase along with the anatase phase is identified in the case of CTO film. An increase in O to Ti/(Ti+Co) ratio with increase in oxygen partial pressure is observed from Rutherford backscattering spectroscopy. It is revealed from x-ray photoelectron spectroscopy (XPS) that oxygen vacancies are found to be higher in the CTO film than TiO2, while the valency of cobalt remains in the +2 state. Therefore, the CTO film deposited at 300 mTorr does not show a complete anatase phase unlike the TiO2 film deposited at the same partial pressure. We conclude that RTFM in both films is not due to impurities/contaminants, as confirmed from XPS depth profiling and cross-sectional transmission electron microscopy (TEM), but due to oxygen vacancies. The magnitude of moment, however, depends not only on the phase of TiO2 but also on the crystallinity of the films.

A study of beryllium and beryllium-lithium complexes in single crystal silicon

NASA Technical Reports Server (NTRS)

Crouch, R. K.; Robertson, J. B.; Gilmer, T. E., Jr.

1972-01-01

When beryllium is thermally diffused into silicon, it gives rise to acceptor levels 191 MeV and 145 meV above the valence band. Quenching and annealing studies indicate that the 145-MeV level is due to a more complex beryllium configuration than the 191-MeV level. When lithium is thermally diffused into a beryllium-doped silicon sample, it produces two acceptor levels at 106 MeV and 81 MeV. Quenching and annealing studies indicate that these levels are due to lithium forming a complex with the defects responsible for the 191-MeV and 145-MeV beryllium levels, respectively. Electrical measurements imply that the lithium impurity ions are physically close to the beryllium impurity atoms. The ground state of the 106-MeV beryllium level is split into two levels, presumably by internal strains. Tentative models are proposed.

Reverse process of usual optical analysis of boson-exchange superconductors: impurity effects on s- and d-wave superconductors.

PubMed

Hwang, Jungseek

2015-03-04

We performed a reverse process of the usual optical data analysis of boson-exchange superconductors. We calculated the optical self-energy from two (MMP and MMP+peak) input model electron-boson spectral density functions using Allen's formula for one normal and two (s- and d-wave) superconducting cases. We obtained the optical constants including the optical conductivity and the dynamic dielectric function from the optical self-energy using an extended Drude model, and finally calculated the reflectance spectrum. Furthermore, to investigate impurity effects on optical quantities we added various levels of impurities (from the clean to the dirty limit) in the optical self-energy and performed the same reverse process to obtain the optical conductivity, the dielectric function, and reflectance. From these optical constants obtained from the reverse process we extracted the impurity-dependent superfluid densities for two superconducting cases using two independent methods (the Ferrel-Glover-Tinkham sum rule and the extrapolation to zero frequency of -ϵ1(ω)ω(2)); we found that a certain level of impurities is necessary to get a good agreement on results obtained by the two methods. We observed that impurities give similar effects on various optical constants of s- and d-wave superconductors; the greater the impurities the more distinct the gap feature and the lower the superfluid density. However, the s-wave superconductor gives the superconducting gap feature more clearly than the d-wave superconductor because in the d-wave superconductors the optical quantities are averaged over the anisotropic Fermi surface. Our results supply helpful information to see how characteristic features of the electron-boson spectral function and the s- and d-wave superconducting gaps appear in various optical constants including raw reflectance spectrum. Our study may help with a thorough understanding of the usual optical analysis process. Further systematic study of experimental data collected at various conditions using the optical analysis process will help to reveal the origin of the mediated boson in the boson-exchange superconductors.

Rates and mechanisms of the atomic oxygen reaction with nickel at elevated temperatures

NASA Technical Reports Server (NTRS)

Christian, J. D.; Gilbreath, W. P.

1973-01-01

The oxidation of nickel by atomic oxygen at pressure from 1 to 45 N/sq m between 1050 and 1250 K was investigated. In these ranges, the oxidation was found to follow the parobolic rate law, viz., K sub p = 0.0000114 exp(-13410/T) g squared/cm4/sec for films of greater than 1 micron thickness and was pressure independent. The activation enthalpy for the oxidation reaction was 112 + or - 11 kj/mole (27 + or - 3 kcal/mole). Of a number of possible mechanisms and defect structures considered, it was shown that the most likely was a saturated surface defect model for atomic oxidation, based on reaction activation enthalpies, impurity effects, pressure independence, and magnitudes of rates. A model judged somewhat less likely was one having doubly ionized cationic defects rate controlling in both atomic and molecular oxygen. From comparisons of the appropriate processes, the following enthalpy values were derived: enthalpy of activation (Ni diffusion in Ni0) = 110 + or - 30 kj/mole and standard enthalpy change for reaction formation (doubly ionized cation vacancies in Ni0 from atomic oxygen)= -9 + or - 25 kj/mole.

Kondo dynamics of quasiparticle tunneling in a two-reservoir Anderson model.

PubMed

Hong, Jongbae

2011-07-13

We study the Kondo dynamics in a two-reservoir Anderson impurity model in which quasiparticle tunneling occurs between two reservoirs. We show that singlet hopping is an essential component of Kondo dynamics in the quasiparticle tunneling. We prove that two resonant tunneling levels exist in the two-reservoir Anderson impurity model and the quasiparticle tunnels through one of these levels when a bias is applied. The Kondo dynamics is explained by obtaining the retarded Green's function. We obtain the analytic expressions of the spectral weights of coherent peaks by analyzing the Green's function at the atomic limit.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen-Phan, Thuy -Duong; Luo, Si; Vovchok, Dimitriy

Here, three-dimensional (3D) monodispersed sea urchin-like Ru-doped rutile TiO 2 hierarchical architectures composed of radially aligned, densely-packed TiO 2 nanorods have been successfully synthesized via an acid-hydrothermal method at low temperature without the assistance of any structure-directing agent and post annealing treatment. The addition of a minuscule concentration of ruthenium dopants remarkably catalyzes the formation of the 3D urchin structure and drives the enhanced photocatalytic H 2 production under visible light irradiation, not possible on undoped and bulk rutile TiO 2. Increasing ruthenium doping dosage not only increases the surface area up to 166 m 2 g –1 but alsomore » induces enhanced photoresponse in the regime of visible and near infrared light. The doping introduces defect impurity levels, i.e. oxygen vacancy and under-coordinated Ti 3+, significantly below the conduction band of TiO 2, and ruthenium species act as electron donors/acceptors that accelerate the photogenerated hole and electron transfer and efficiently suppress the rapid charge recombination, therefore improving the visible-light-driven activity.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen-Phan, Thuy-Duong; Luo, Si; Vovchok, Dimitriy

Three-dimensional (3D) monodispersed sea urchin-like Ru-doped rutile TiO2 hierarchical architectures composed of radially aligned, densely-packed TiO2 nanorods have been successfully synthesized via an acid-hydrothermal method at low temperature without the assistance of any structure-directing agent and post annealing treatment. The addition of a minuscule concentration of ruthenium dopants remarkably catalyze the formation of the 3D urchin structure and drive the enhanced photocatalytic H2 production under visible light irradiation, not possible on undoped and bulk rutile TiO2. Increasing ruthenium doping dosage not only increases the surface area up to 166 m2 g-1 but also induces enhanced photo response in the regimemore » of visible and near infrared light. The doping introduces defect impurity levels, i.e. oxygen vacancy and under-coordinated Ti3+, significantly below the conduction band of TiO2, and ruthenium species act as electron donors/acceptors that accelerate the photogenetated hole and electron transfer and efficiently suppress the rapid charge recombination, therefore improving the visible-light-driven activity.« less

A model for manuscript submitted to the nth IIR conference on overview of the long-baseline neutrino facility cryogenic system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Montanari, David; Adamowski, Mark; Bremer, Johan

2017-03-09

The Deep Underground Neutrino Experiment (DUNE) collaboration is developing a multi-kiloton Long-Baseline neutrino experiment that will be located one mile underground at the Sanford Underground Research Facility (SURF) in Lead, SD. In the present design, detectors will be located inside four cryostats filled with a total of 68,400 ton of ultrapure liquid argon, at the level of impurities lower than 100 parts per trillion of oxygen equivalent contamination. The Long-Baseline Neutrino Facility (LBNF) is developing the conventional facilities and cryogenics infrastructure supporting this experiment. The cryogenics system is composed of several sub-systems: External/Infrastructure, Proximity, and Internal cryogenics. It will bemore » engineered, manufactured, commissioned, and qualified by an international engineering team. This contribution highlights the main features of the LBNF cryogenic system. It presents its performance, functional requirements and modes of operations. As a result, it also details the status of the design, present and future needs.« less

Decoupling the Effects of Mass Density and Hydrogen-, Oxygen-, and Aluminum-Based Defects on Optoelectronic Properties of Realistic Amorphous Alumina.

PubMed

Riffet, Vanessa; Vidal, Julien

2017-06-01

The search for functional materials is currently hindered by the difficulty to find significant correlation between constitutive properties of a material and its functional properties. In the case of amorphous materials, the diversity of local structures, chemical composition, impurities and mass densities makes such a connection difficult to be addressed. In this Letter, the relation between refractive index and composition has been investigated for amorphous AlO x materials, including nonstoichiometric AlO x , emphasizing the role of structural defects and the absence of effect of the band gap variation. It is found that the Newton-Drude (ND) relation predicts the refractive index from mass density with a rather high level of precision apart from some structures displaying structural defects. Our results show especially that O- and Al-based defects act as additive local disturbance in the vicinity of band gap, allowing us to decouple the mass density effects from defect effects (n = n[ND] + Δn defect ).

The effect of impurity gasses on variable polarity plasma arc welded 2219 aluminum

NASA Technical Reports Server (NTRS)

Mcclure, John C.; Torres, Martin R.; Gurevitch, Alan C.; Newman, Robert A.

1989-01-01

Variable polarity plasma arc (VPPA) welding has been used with considerable success by NASA for the welds on the Space Shuttle External Tank as well as by others concerned with high quality welded structures. The effects of gaseous contaminants on the appearance of VPPA welds on 2219 aluminum are examined so that a welder can recognize that such contamination is present and take corrective measures. There are many possible sources of such contamination including, contaminated gas bottles, leaks in the gas plumbing, inadequate shield gas flow, condensed moisture in the gas lines or torch body, or excessive contaminants on the workpiece. The gasses chosen for study in the program were nitrogen, oxygen, methane, and hydrogen. Welds were made in a carefully controlled environment and comparisons were made between welds with various levels of these contaminants and welds made with research purity (99.9999 percent) gasses. Photographs of the weld front and backside as well as polished and etched cross sections are presented.

Fuel cell anode configuration for CO tolerance

DOEpatents

Uribe, Francisco A.; Zawodzinski, Thomas A.

2004-11-16

A polymer electrolyte fuel cell (PEFC) is designed to operate on a reformate fuel stream containing oxygen and diluted hydrogen fuel with CO impurities. A polymer electrolyte membrane has an electrocatalytic surface formed from an electrocatalyst mixed with the polymer and bonded on an anode side of the membrane. An anode backing is formed of a porous electrically conductive material and has a first surface abutting the electrocatalytic surface and a second surface facing away from the membrane. The second surface has an oxidation catalyst layer effective to catalyze the oxidation of CO by oxygen present in the fuel stream where at least the layer of oxidation catalyst is formed of a non-precious metal oxidation catalyst selected from the group consisting of Cu, Fe, Co, Tb, W, Mo, Sn, and oxides thereof, and other metals having at least two low oxidation states.

Point defect-induced magnetic properties in CuAlO2 films without magnetic impurities

NASA Astrophysics Data System (ADS)

Luo, Jie; Lin, Yow-Jon

2016-03-01

The magnetic properties of the undoped CuAlO2 thin films with different compositions are examined. In order to understand this phenomenon and to determine the correlation between the magnetic and electrical properties and point defects, the X-ray photoelectron spectroscopy and Hall effect measurements are performed. Combining with Hall effect, X-ray photoelectron spectroscopy and alternating gradient magnetometer measurements, a direct link between the hole concentration, magnetism, copper vacancy (VCu), oxygen vacancy, and interstitial oxygen (Oi) is established. It is shown that an increase in the number of acceptors (VCu and Oi) leads to an increase in the hole concentration. Based on theoretical and experimental investigations, the authors confirmed that both acceptors (VCu and Oi) in CuAlO2 could induce the ferromagnetic behavior at room temperature.

Novel thermoresponsive assemblies of co-grafted natural and synthetic polymers for water purification.

PubMed

Paneysar, Joginder Singh; Barton, Stephen; Chandra, Sudeshna; Ambre, Premlata; Coutinho, Evans

2017-03-01

Water contamination and its purification are a global problem. The current approach to purify water is reduction of impurities to acceptable levels. One of the ways to achieve this is by use of water-soluble polymers that extract organic and metallic contaminants, from water. This paper presents a blend of composite polymers that eliminates both the contaminants simultaneously by the principle of adsorption at lower critical solution temperature. These composite polymers have been synthesized by grafting poly(N,N-diethylacrylamide), poly(N-isopropylacrylamide) and poly(N-vinylcaprolactam) on-to the natural polymer chitosan or its derivatives, giving smart graft polymeric assemblies (GPAs). One of the graft polymers, GPA-2, exhibits excellent adsorption properties able to remove metal ions like cadmium, cobalt, copper, lead, iron and also organic impurities like chlorophenol and phthalic anhydride. Studies reveal that 6 mg/ml GPA-2 is able to effect a 100% removal of organic impurities - chlorophenol (50 ppm) and phthalic anhydride (70 ppm) - from water, while complete removal of the heavy metal ions (Cu +2 , Co +2 and Cd +2 ) together at 30 ppm concentration has been achieved with 7.5 mg/ml GPA-2. The reduction in level of impurities along with recyclability and reproducibility in the elimination spectrum makes these assemblies promising materials in water treatment.

Wollastonite : a versatile industrial mineral

USGS Publications Warehouse

,

2001-01-01

Wollastonite is a chemically simple mineral named in honor of English mineralogist and chemist Sir W.H. Wollaston (1766–1828). It is composed of calcium (Ca) and silicon and oxygen (SiO2, silica) with the chemical formula CaSiO3. Although much wollastonite is relatively pure CaSiO3, it can contain some iron, magnesium, manganese, aluminum, potassium, sodium, or strontium substituting for calcium in the mineral structure. Pure wollastonite is bright white; the type and amount of impurities can produce gray, cream, brown, palegreen, or red colors.

Positron annihilation spectroscopy: Applications to Si, ZnO, and multilayer semiconductor structures

NASA Astrophysics Data System (ADS)

Schaffer, J. P.; Rohatgi, A.; Dewald, A. B.; Frost, R. L.; Pang, S. K.

1989-11-01

The potential of positron annihilation spectroscopy (PAS) for defect characterization at the atomic scale in semiconductors is demonstrated for Si, ZnO, and multilayer structures, such as an AlGaAs/GaAs solar cell. The types of defects discussed include: i) vacancy complexes, oxygen impurities and dopants, ii) the influence of cooling rates on spatial non-uniformities in defects, and iii) characterization of buried interfaces. In sev-eral instances, the results of the PAS investigations are correlated with data from other established semiconductor characterization techniques.

Joint Services Electronics Program.

DTIC Science & Technology

1984-06-01

INTEGRATION •6 1.1 Properties of Materials: Application of Channeling Radiation to a Study of the Properties 6 of Materials 1.1.1 Scientific...Objectives 6 1.1.2 Progress 7 1.1.2.1 Channeling Radiation from Si with an Oxygen Platelet Impurity 7 1.1.2.2 Calculated Potentials and Eigenvalues in GaAs...AIGaAs, and AlAs 11 1.1.2.3 Low Temperature Channeling Radiation 14 1.1.2.4 Electron Channeling Radiation from LiH and UD 14 1.1.2.5 12.6 MeV Electron

Influence of annealing atmosphere on formation of electrically-active defects in rutile TiO2

NASA Astrophysics Data System (ADS)

Zimmermann, C.; Bonkerud, J.; Herklotz, F.; Sky, T. N.; Hupfer, A.; Monakhov, E.; Svensson, B. G.; Vines, L.

2018-04-01

Electronic states in the upper part of the bandgap of reduced and/or hydrogenated n-type rutile TiO2 single crystals have been studied by means of thermal admittance and deep-level transient spectroscopy measurements. The studies were performed at sample temperatures between 28 and 300 K. The results reveal limited charge carrier freeze-out even at 28 K and evidence the existence of dominant shallow donors with ionization energies below 25 meV. Interstitial atomic hydrogen is considered to be a major contributor to these shallow donors, substantiated by infrared absorption measurements. Three defect energy levels with positions of about 70 meV, 95 meV, and 120 meV below the conduction band edge occur in all the studied samples, irrespective of the sample production batch and the post-growth heat treatment used. The origin of these levels is discussed in terms of electron polarons, intrinsic point defects, and/or common residual impurities, where especially interstitial titanium atoms, oxygen vacancies, and complexes involving Al atoms appear as likely candidates. In contrast, no common deep-level defect, exhibiting a charge state transition in the 200-700 meV range below the conduction band edge, is found in different samples. This may possibly indicate a strong influence on deep-level defects by the post-growth heat treatments employed.

Chemical compatibility issues associated with use of SiC/SiC in advanced reactor concepts

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilson, Dane F.

2015-09-01

Silicon carbide/silicon carbide (SiC/SiC) composites are of interest for components that will experience high radiation fields in the High Temperature Gas Cooled Reactor (HTGR), the Very High Temperature Reactor (VHTR), the Sodium Fast Reactor (SFR), or the Fluoride-cooled High-temperature Reactor (FHR). In all of the reactor systems considered, reactions of SiC/SiC composites with the constituents of the coolant determine suitability of materials of construction. The material of interest is nuclear grade SiC/SiC composites, which consist of a SiC matrix [high-purity, chemical vapor deposition (CVD) SiC or liquid phase-sintered SiC that is crystalline beta-phase SiC containing small amounts of alumina-yttria impurity],more » a pyrolytic carbon interphase, and somewhat impure yet crystalline beta-phase SiC fibers. The interphase and fiber components may or may not be exposed, at least initially, to the reactor coolant. The chemical compatibility of SiC/SiC composites in the three reactor environments is highly dependent on thermodynamic stability with the pure coolant, and on reactions with impurities present in the environment including any ingress of oxygen and moisture. In general, there is a dearth of information on the performance of SiC in these environments. While there is little to no excess Si present in the new SiC/SiC composites, the reaction of Si with O 2 cannot be ignored, especially for the FHR, in which environment the product, SiO 2, can be readily removed by the fluoride salt. In all systems, reaction of the carbon interphase layer with oxygen is possible especially under abnormal conditions such as loss of coolant (resulting in increased temperature), and air and/ or steam ingress. A global outline of an approach to resolving SiC/SiC chemical compatibility concerns with the environments of the three reactors is presented along with ideas to quickly determine the baseline compatibility performance of SiC/SiC.« less

Development of RP-HPLC, Stability Indicating Method for Degradation Products of Linagliptin in Presence of Metformin HCl by Applying 2 Level Factorial Design; and Identification of Impurity-VII, VIII and IX and Synthesis of Impurity-VII.

PubMed

Jadhav, Sushant B; Reddy, P Sunil; Narayanan, Kalyanaraman L; Bhosale, Popatrao N

2017-06-27

The novel reverse phase-high performance liquid chromatography (RP-HPLC), stability indicating method was developed for determination of linagliptin (LGP) and its related substances in linagliptin and metformin HCl (MET HCl) tablets by implementing design of experiment to understand the critical method parameters and their relation with critical method attributes; to ensure robustness of the method. The separation of nine specified impurities was achieved with a Zorbax SB-Aq 250 × 4.6 mm, 5 µm column, using gradient elution and a detector wavelength of 225 nm, and validated in accordance with International Conference on Harmonization (ICH) guidelines and found to be accurate, precise, reproducible, robust, and specific . The drug was found to be degrading extensively in heat, humidity, basic, and oxidation conditions and was forming degradation products during stability studies. After slight modification in the buffer and the column, the same method was used for liquid chromatography-mass spectrometry (LC-MS) and ultra-performance liquid chromatography -time-of-flight/mass spectrometry UPLC-TOF/MS analysis, to identify m/z and fragmentation of maximum unspecified degradation products i.e., Impurity-VII ( 7 ), Impurity-VIII ( 8 ), and Impurity-IX ( 9 ) formed during stability studies. Based on the results, a degradation pathway for the drug has been proposed and synthesis of Impurity-VII ( 7 ) is also discussed to ensure an in-depth understanding of LGP and its related degradation products and optimum performance during the lifetime of the product.

Effects of doping impurity and growth orientation on dislocation generation in GaAs crystals grown from the melt: A qualitative finite-element study

NASA Astrophysics Data System (ADS)

Zhu, X. A.; Tsai, C. T.

2000-09-01

Dislocations in gallium arsenide (GaAs) crystals are generated by excessive thermal stresses induced during the crystal growth process. The presence of dislocations has adverse effects on the performance and reliability of the GaAs-based devices. It is well known that dislocation density can be significantly reduced by doping impurity atoms into a GaAs crystal during its growth process. A viscoplastic constitutive equation that couples the microscopic dislocation density with the macroscopic plastic deformation is employed in a crystallographic finite element model for calculating the dislocation density generated in the GaAs crystal during its growth process. The dislocation density is considered as an internal state variable and the drag stress caused by doping impurity is included in this constitutive equation. A GaAs crystal grown by the vertical Bridgman process is adopted as an example to study the influences of doping impurity and growth orientation on dislocation generation. The calculated results show that doping impurity can significantly reduce the dislocation density generated in the crystal. The level of reduction is also influenced by the growth orientation during the crystal growth process.

Hydrogen-enhanced clusterization of intrinsic defects and impurities in silicon

NASA Astrophysics Data System (ADS)

Mukashev, B. N.; Abdullin, Kh. A.; Gorelkinskii, Yu. V.; Tamendarov, M. F.; Tokmoldin, S. Zh

2001-01-01

Formation of intrinsic and impurity defect complexes in hydrogenated monocrystalline silicon is studied. Hydrogen was incorporated into samples by different ways: either by proton implantation at 80 and 300 K, or by annealing at 1250°C for 30-60 min in a sealed quartz ampoule containing ∼10 -3 ml of distilled water, or by treatment in hydrogen plasma. Radiation defects were incorporated either during the hydrogen implantation or by additional irradiation with protons or α-particles. The measurements were performed by electron paramagnetic resonance (EPR), deep level transient spectroscopy (DLTS) and infrared absorption (IR) methods. Essential differences of defect formation processes in hydrogenated samples as compared with reference samples were detected. The main reasons responsible for the differences are (i) hydrogen precipitation in a supersaturated solution during thermal treatment; (ii) interaction of hydrogen with defects and impurities and hydrogen-induced formation of defects; (iii) ability of hydrogen to play the role of accelerator of impurities precipitation. These factors result in the formation of vacancy-related, interstitial-related and impurity clusters which are observed only in the presence of hydrogen. The nature of the clusters and possible models of their structure are discussed.

Trace analysis of impurities in bulk gases by gas chromatography-pulsed discharge helium ionization detection with "heart-cutting" technique.

PubMed

Weijun, Yao

2007-10-12

A method has been developed for the detection of low-nL/L-level impurities in bulk gases such as H(2), O(2), Ar, N(2), He, methane, ethylene and propylene, respectively. The solution presented here is based upon gas chromatography-pulsed discharge helium ionization detection (GC-PDHID) coupled with three two-position valves, one two-way solenoid valve and four packed columns. During the operation, the moisture and heavy compounds are first back-flushed via a pre-column. Then the trace impurities (except CO(2) which is diverted to a separate analytical column for separation and detection) together with the matrix enter onto a main column, followed by the heart-cut of the impurities onto a longer analytical column for complete separation. Finally the detection is performed by PDHID. This method has been applied to different bulk gases and the applicability of detecting impurities in H(2), Ar, and N(2) are herewith demonstrated. As an example, the resulting detection limit of 100 nL/L and a dynamic range of 100-1000 nL/L have been obtained using an Ar sample containing methane.

Physical mechanism of resistance switching in the co-doped RRAM

NASA Astrophysics Data System (ADS)

Yang, Jin; Dai, Yuehua; Lu, Shibin; Jiang, Xianwei; Wang, Feifei; Chen, Junning

2017-01-01

The physical mechanism of the resistance switching for RRAM with co-doped defects (Ag and oxygen vacancy) is studied based on the first principle calculations and the simulation tool VASP. The interaction energy, formation energy and density of states of Ag and oxygen vacancy defect (VO) are calculated. The calculated results reveal that the co-doped system is more stable than the system only doped either Ag or VO defect and the impurity energy levels in the band gap are contributed by Ag and VO defects. The obtained partial charge density confirmed further that the clusters are obvious in the direction of Ag to Hf ions, which means that it is Ag but VO plays a role of conductive paths. For the formation mechanism, the modified electron affinity and the partial charge density difference are calculated. The results show that the ability of electron donors of Ag is stronger than VO In conclusion, the conductivity of the physical mechanism of resistance switching in the co-doped system mainly depends on the doped Ag. Project supported by the National Natural Science Foundation of China (No. 61376106), the Research Foundation of Education Bureau of Anhui Province, China (Nos. KJ2015A276, KJ2016A574, KJ2014A208), and the Special Foundation for Young Scientists of Hefei Normal University (No. 2015rcjj02).

Electronic, optical and photocatalytic behavior of Mn, N doped and co-doped TiO{sub 2}: Experiment and simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Ya Fei; Li, Can, E-mail: canli1983@gmail.com; Lu, Song

2016-03-15

The crystal phase structure, surface morphology, chemical states and optical properties of Mn, N mono-doped and co-doped TiO{sub 2} nanoparticles were investigated by X-ray powder diffractometry, Raman spectra, scanning electron microscopy, X-ray photoelectron spectroscopy and UV–vis diffuse reflectance spectroscopy. Meanwhile, geometry structures, formation energies, electronic and optical properties of all systems have been also analyzed by density functional theory. The results showed that the band gap values and the carrier mobility in the valence band, conduction band and impurity levels have a synergetic influence on the visible-light absorption and photocatalytic activity of the doped TiO{sub 2}. The number and themore » carrier mobility of impurity level jointly influence the photocatalytic activity of catalyst under visible-light. Especially, the photocatalytic activity of Mn-2N co-doped TiO{sub 2} beyond three-fold than that of pure TiO{sub 2} under visible-light. - Graphical abstract: The ILs formed by N-2p orbital in N single doped specimen lie above the VB, while the ILs formed by Mn-3d orbital in Mn single doped specimen appear below the CB. However, a large amount of ILs formed by N-2p orbital and Mn-3d orbital in N and Mn codoped specimens. The band gap values and the carrier mobility in the valence band, conduction band and impurity levels have a synergetic influence on the visible-light absorption and photocatalytic activity of the doped TiO{sub 2}. The number and the carrier mobility of impurity level jointly influence the photocatalytic activity of catalyst under visible-light.« less

A Quasi-Classical Model of the Hubbard Gap in Lightly Compensated Semiconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Poklonski, N. A.; Vyrko, S. A.; Kovalev, A. I.

2016-03-15

A quasi-classical method for calculating the narrowing of the Hubbard gap between the A{sup 0} and A{sup +} acceptor bands in a hole semiconductor or the D{sup 0} and D{sup –} donor bands in an electron semiconductor is suggested. This narrowing gives rise to the phenomenon of a semiconductor transition from the insulator to metal state with an increase in doping level. The major (doping) impurity can be in one of three charge states (–1, 0, or +1), while the compensating impurity can be in states (+1) or (–1). The impurity distribution over the crystal is assumed to be randommore » and the width of Hubbard bands (levels), to be much smaller than the gap between them. It is shown that narrowing of the Hubbard gap is due to the formation of electrically neutral acceptor (donor) states of the quasicontinuous band of allowed energies for holes (electrons) from excited states. This quasicontinuous band merges with the top of the valence band (v band) for acceptors or with the bottom of the conduction band (c band) for donors. In other words, the top of the v band for a p-type semiconductor or the bottom of the c band for an n-type semiconductor is shifted into the band gap. The value of this shift is determined by the maximum radius of the Bohr orbit of the excited state of an electrically neutral major impurity atom, which is no larger than half the average distance between nearest impurity atoms. As a result of the increasing dopant concentration, the both Hubbard energy levels become shallower and the gap between them narrows. Analytical formulas are derived to describe the thermally activated hopping transition of holes (electrons) between Hubbard bands. The calculated gap narrowing with increasing doping level, which manifests itself in a reduction in the activation energy ε{sub 2} is consistent with available experimental data for lightly compensated p-Si crystals doped with boron and n-Ge crystals doped with antimony.« less

Nanorelief of the natural cleavage surface of triglycine sulphate crystals with substitutional and interstitial impurities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Belugina, N. V.; Gainutdinov, R. V.; Tolstikhina, A. L., E-mail: alla@ns.crys.ras.ru

2011-11-15

Ferroelectric triglycine sulphate crystals (TGS) with substitutional (LADTGS+ADP, DTGS) and interstitial (Cr) impurities have been studied by atomic-force microscopy, X-ray diffraction, and X-ray fluorescence. The nanorelief parameters of the mirror cleavage TGS(010) surface have been measured with a high accuracy. A correlation between the crystal defect density in the bulk and the cleavage surface nanorelief is revealed at the submicrometer level.

Transition-metal impurities in semiconductors and heterojunction band lineups

NASA Astrophysics Data System (ADS)

Langer, Jerzy M.; Delerue, C.; Lannoo, M.; Heinrich, Helmut

1988-10-01

The validity of a recent proposal that transition-metal impurity levels in semiconductors may serve as a reference in band alignment in semiconductor heterojunctions is positively verified by using the most recent data on band offsets in the following lattice-matched heterojunctions: Ga1-xAlxAs/GaAs, In1-xGaxAsyP1-y/InP, In1-xGaxP/GaAs, and Cd1-xHgxTe/CdTe. The alignment procedure is justified theoretically by showing that transition-metal energy levels are effectively pinned to the average dangling-bond energy level, which serves as the reference level for the heterojunction band alignment. Experimental and theoretical arguments showing that an increasingly popular notion on transition-metal energy-level pinning to the vacuum level is unjustified and must be abandoned in favor of the internal-reference rule proposed recently [J. M. Langer and H. Heinrich, Phys. Rev. Lett. 55, 1414 (1985)] are presented.

High-purity silicon for solar cell applications

NASA Technical Reports Server (NTRS)

Dosaj, V. D.; Hunt, L. P.; Schei, A.

1978-01-01

The article discusses the production of solar cells from high-purity silicon. The process consists of reducing the level of impurities in the raw materials, preventing material contamination before and after entering the furnace, and performing orders-of-magnitude reduction of metal impurity concentrations. The high-purity raw materials are considered with reference to carbon reductants, silica, and graphite electrodes. Attention is also given to smelting experiments used to demonstrate, in an experimental-scale furnace, the production of high-purity SoG-Si. It is found that high-purity silicon may be produced from high-purity quartz and chemically purified charcoal in a 50-kVA arc furnace. The major contamination source is shown to be impurities from the carbon reducing materials.

Extrinsic germanium Blocked Impurity Bank (BIB) detectors

NASA Technical Reports Server (NTRS)

Krabach, Timothy N.; Huffman, James E.; Watson, Dan M.

1989-01-01

Ge:Ga blocked-impurity-band (BIB) detectors with long wavelength thresholds greater than 190 microns and peak quantum efficiencies of 4 percent, at an operating temperature of 1.8 K, have been fabricated. These proof of concept devices consist of a high purity germanium blocking layer epitaxially grown on a Ga-doped Ge substrate. This demonstration of BIB behavior in germanium enables the development of far infrared detector arrays similar to the current silicon-based devices. Present efforts are focussed on improving the chemical vapor deposition process used to create the blocking layer and on the lithographic processing required to produce monolithic detector arrays in germanium. Approaches to test the impurity levels in both the blocking and active layers are considered.

Numerical modelling of the effect of dry air traces in a helium parallel plate dielectric barrier discharge

NASA Astrophysics Data System (ADS)

Lazarou, C.; Belmonte, T.; Chiper, A. S.; Georghiou, G. E.

2016-10-01

A validated numerical model developed for the study of helium barrier discharges in the presence of dry air impurities is presented in this paper. The model was used to numerically investigate the influence of air traces on the evolution of the helium dielectric barrier discharge (DBD). The level of dry air used as impurity was in the range from 0 to 1500 ppm, which corresponds to the most commonly encountered range in atmospheric pressure discharge experiments. The results presented in this study clearly show that the plasma chemistry and consequently the discharge evolution is highly affected by the concentration level of impurities in the mixture. In particular, it was observed that air traces assist the discharge ignition at low concentration levels (~55 ppm), while on the other hand, they increase the burning voltage at higher concentration levels (~1000 ppm). Furthermore, it was found that the discharge symmetry during the voltage cycle highly depends on the concentration of air. For the interpretation of the results, a detailed analysis of the processes that occur in the discharge gap is performed and the main reaction pathways of ion production are described. Thanks to this approach, useful insight into the physics behind the evolution of the discharge is obtained.

Investigation of new semiinsulating behavior of III-V compounds

NASA Technical Reports Server (NTRS)

Lagowski, Jacek

1990-01-01

The investigation of defect interactions and properties related to semiinsulating behavior of III-V semiconductors resulted in about twenty original publications, six doctoral thesis, one masters thesis and numerous conference presentations. The studies of new compensation mechanisms involving transition metal impurities have defined direct effects associated with deep donor/acceptor levels acting as compensating centers. Electrical and optical properties of vanadium and titanium levels were determined in GaAs, InP and also in ternary compounds InGaAs. The experimental data provided basis for the verification of chemical trends and the VRBE method. They also defined compositional range for III-V mixed crystals whereby semiinsulating behavior can be achieved using transition elements deep levels and a suitable codoping with shallow donor/acceptor impurities.

Photoluminescence Spectroscopy | Photovoltaic Research | NREL

Science.gov Websites

capabilities include: various excitation wavelengths that allow for varying levels of volume excitation; a efficiency. Impurity Levels and Defect Detection. The PL spectrum at low sample temperatures often reveals

Ground-state oxygen holes and the metal–insulator transition in the negative charge-transfer rare-earth nickelates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bisogni, Valentina; Catalano, Sara; Green, Robert J.

The metal-insulator transitions and the intriguing physical properties of rare-earth perovskite nickelates have attracted considerable attention in recent years. However, a complete understanding of these materials remains elusive. Here, taking a NdNiO 3 thin film as a representative example, we utilize a combination of x-ray absorption (XAS) and resonant inelastic x-ray scattering (RIXS) spectroscopies to resolve important aspects of the complex electronic structure of the rare-earth nickelates. The unusual coexistence of bound and continuum excitations observed in the RIXS spectra provides strong evidence for the abundance of oxygen 2p holes in the ground state of these materials. Using cluster calculationsmore » and Anderson impurity model interpretation, we show that these distinct spectral signatures arise from a Ni 3d 8 configuration along with holes in the oxygen 2p valence band, confirming suggestions that these materials do not obey a “conventional” positive charge-transfer picture, but instead exhibit a negative charge-transfer energy, in line with recent models interpreting the metal to insulator transition in terms of bond disproportionation.« less

Ground-state oxygen holes and the metal–insulator transition in the negative charge-transfer rare-earth nickelates

DOE PAGES

Bisogni, Valentina; Catalano, Sara; Green, Robert J.; ...

2016-10-11

The metal-insulator transitions and the intriguing physical properties of rare-earth perovskite nickelates have attracted considerable attention in recent years. However, a complete understanding of these materials remains elusive. Here, taking a NdNiO 3 thin film as a representative example, we utilize a combination of x-ray absorption (XAS) and resonant inelastic x-ray scattering (RIXS) spectroscopies to resolve important aspects of the complex electronic structure of the rare-earth nickelates. The unusual coexistence of bound and continuum excitations observed in the RIXS spectra provides strong evidence for the abundance of oxygen 2p holes in the ground state of these materials. Using cluster calculationsmore » and Anderson impurity model interpretation, we show that these distinct spectral signatures arise from a Ni 3d 8 configuration along with holes in the oxygen 2p valence band, confirming suggestions that these materials do not obey a “conventional” positive charge-transfer picture, but instead exhibit a negative charge-transfer energy, in line with recent models interpreting the metal to insulator transition in terms of bond disproportionation.« less

Selective Area Band Engineering of Graphene using Cobalt-Mediated Oxidation.

PubMed

Bazylewski, Paul F; Nguyen, Van Luan; Bauer, Robert P C; Hunt, Adrian H; McDermott, Eamon J G; Leedahl, Brett D; Kukharenko, Andrey I; Cholakh, Seif O; Kurmaev, Ernst Z; Blaha, Peter; Moewes, Alexander; Lee, Young Hee; Chang, Gap Soo

2015-10-21

This study reports a scalable and economical method to open a band gap in single layer graphene by deposition of cobalt metal on its surface using physical vapor deposition in high vacuum. At low cobalt thickness, clusters form at impurity sites on the graphene without etching or damaging the graphene. When exposed to oxygen at room temperature, oxygen functional groups form in proportion to the cobalt thickness that modify the graphene band structure. Cobalt/Graphene resulting from this treatment can support a band gap of 0.30 eV, while remaining largely undamaged to preserve its structural and electrical properties. A mechanism of cobalt-mediated band opening is proposed as a two-step process starting with charge transfer from metal to graphene, followed by formation of oxides where cobalt has been deposited. Contributions from the formation of both CoO and oxygen functional groups on graphene affect the electronic structure to open a band gap. This study demonstrates that cobalt-mediated oxidation is a viable method to introduce a band gap into graphene at room temperature that could be applicable in electronics applications.

Investigation into the Cause of Spontaneous Emulsification of a Free Steel Droplet; Validation of the Chemical Exchange Pathway

NASA Astrophysics Data System (ADS)

Spooner, Stephen; Assis, Andre N.; Warnett, Jason; Fruehan, Richard; Williams, Mark A.; Sridhar, Seetharaman

2016-08-01

Small Fe-based droplets have been heated to a molten phase suspended within a slag medium to replicate a partial environment within the basic oxygen furnace (BOF). The confocal scanning laser microscope (CSLM) has been used as a heating platform to interrogate the effect of impurities and their transfer across the metal/slag interface, on the emulsification of the droplet into the slag medium. The samples were then examined through X-ray computer tomography (XCT) giving the mapping of emulsion dispersion in 3D space, calculating the changing of interfacial area between the two materials, and changes of material volume due to material transfer between metal and slag. Null experiments to rule out thermal gradients being the cause of emulsification have been conducted as well as replication of the previously reported study by Assis et al.[1] which has given insights into the mechanism of emulsification. Finally chemical analysis was conducted to discover the transfer of oxygen to be the cause of emulsification, leading to a new study of a system with undergoing oxygen equilibration.

Comparison of O2 and H2O as oxygen source for homoepitaxial growth of β-Ga2O3 layers by halide vapor phase epitaxy

NASA Astrophysics Data System (ADS)

Konishi, Keita; Goto, Ken; Togashi, Rie; Murakami, Hisashi; Higashiwaki, Masataka; Kuramata, Akito; Yamakoshi, Shigenobu; Monemar, Bo; Kumagai, Yoshinao

2018-06-01

Homoepitaxial growth of β-Ga2O3 layers by halide vapor phase epitaxy (HVPE) using O2 or H2O as an oxygen source was investigated by thermodynamic analysis, and compared with measured properties after growth. The thermodynamic analysis revealed that Ga2O3 growth is expected even at 1000 °C using both oxygen sources due to positive driving forces for Ga2O3 deposition. The experimental results for homoepitaxial growth on (0 0 1) β-Ga2O3 substrates showed that the surfaces of the layers grown with H2O were smoother than those grown with O2, although the growth rate with H2O was approximately half that with O2. However, in the homoepitaxial layer grown using H2O, incorporation of Si impurities with a concentration almost equal to the effective donor concentration (2 × 1016 cm-3) was confirmed, which was caused by decomposition of the quartz glass reactor due to the presence of hydrogen in the system.

Selective Area Band Engineering of Graphene using Cobalt-Mediated Oxidation

PubMed Central

Bazylewski, Paul F.; Nguyen, Van Luan; Bauer, Robert P.C.; Hunt, Adrian H.; McDermott, Eamon J. G.; Leedahl, Brett D.; Kukharenko, Andrey I.; Cholakh, Seif O.; Kurmaev, Ernst Z.; Blaha, Peter; Moewes, Alexander; Lee, Young Hee; Chang, Gap Soo

2015-01-01

This study reports a scalable and economical method to open a band gap in single layer graphene by deposition of cobalt metal on its surface using physical vapor deposition in high vacuum. At low cobalt thickness, clusters form at impurity sites on the graphene without etching or damaging the graphene. When exposed to oxygen at room temperature, oxygen functional groups form in proportion to the cobalt thickness that modify the graphene band structure. Cobalt/Graphene resulting from this treatment can support a band gap of 0.30 eV, while remaining largely undamaged to preserve its structural and electrical properties. A mechanism of cobalt-mediated band opening is proposed as a two-step process starting with charge transfer from metal to graphene, followed by formation of oxides where cobalt has been deposited. Contributions from the formation of both CoO and oxygen functional groups on graphene affect the electronic structure to open a band gap. This study demonstrates that cobalt-mediated oxidation is a viable method to introduce a band gap into graphene at room temperature that could be applicable in electronics applications. PMID:26486966

DOE Office of Scientific and Technical Information (OSTI.GOV)

Broas, Mikael, E-mail: mikael.broas@aalto.fi; Vuorinen, Vesa; Sippola, Perttu

Plasma-enhanced atomic layer deposition was utilized to grow aluminum nitride (AlN) films on Si from trimethylaluminum and N{sub 2}:H{sub 2} plasma at 200 °C. Thermal treatments were then applied on the films which caused changes in their chemical composition and nanostructure. These changes were observed to manifest in the refractive indices and densities of the films. The AlN films were identified to contain light element impurities, namely, H, C, and excess N due to nonideal precursor reactions. Oxygen contamination was also identified in the films. Many of the embedded impurities became volatile in the elevated annealing temperatures. Most notably, high amountsmore » of H were observed to desorb from the AlN films. Furthermore, dinitrogen triple bonds were identified with infrared spectroscopy in the films. The triple bonds broke after annealing at 1000 °C for 1 h which likely caused enhanced hydrolysis of the films. The nanostructure of the films was identified to be amorphous in the as-deposited state and to become nanocrystalline after 1 h of annealing at 1000 °C.« less

Water Adsorption on Clean and Defective Anatase TiO2 (001) Nanotube Surfaces: A Surface Science Approach.

PubMed

Kenmoe, Stephane; Lisovski, Oleg; Piskunov, Sergei; Bocharov, Dmitry; Zhukovskii, Yuri F; Spohr, Eckhard

2018-05-31

We use ab initio molecular dynamics simulations to study the adsorption of thin water films with 1 and 2 ML coverage on anatase TiO 2 (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 of an N impurity renders the surface more reactive to water, with a proton transfer from the water film and the formation of an NH group at the N site. At 2 ML coverage, a further surface-assisted proton transfer takes place in the water film, resulting in the formation of an OH - group and an NH 2 + cationic site on the surface.

Fast imaging measurements and modeling of neutral and impurity density on C-2U

NASA Astrophysics Data System (ADS)

Granstedt, Erik; Deng, B.; Dettrick, S.; Gupta, D. K.; Osin, D.; Roche, T.; Zhai, K.; TAE Team

2016-10-01

The C-2U device employed neutral beam injection and end-biasing to sustain an advanced beam-driven Field-Reversed Configuration plasma for 5+ ms, beyond characteristic transport time-scales. Three high-speed, filtered cameras observed visible light emission from neutral hydrogen and impurities, as well as deuterium pellet ablation and compact-toroid injection which were used for auxiliary particle fueling. Careful vacuum practices and titanium gettering successfully reduced neutral recycling from the confinement vessel wall. As a result, a large fraction of the remaining neutrals originate from charge-exchange between the neutral beams and plasma ions. Measured H/D- α emission is used with DEGAS2 neutral particle modeling to reconstruct the strongly non-axissymmetric neutral distribution. This is then used in fast-ion modeling to more accurately estimate their charge-exchange loss rate. Oxygen emission due to electron-impact excitation and charge-exchange recombination has also been measured using fast imaging. Reconstructed emissivity of O4+ is localized on the outboard side of the core plasma near the estimated location of the separatrix inferred by external magnetic measurements. Tri Alpha Energy.

Diffusivity of the double negatively charged mono-vacancy in silicon

NASA Astrophysics Data System (ADS)

Bhoodoo, Chidanand; Vines, Lasse; Monakhov, Edouard; Svensson, Bengt Gunnar

2017-05-01

Lightly-doped silicon (Si) samples of n-type conductivity have been irradiated with 2.0 MeV {{\\text{H}}+} ions at a temperature of 30 K and characterized in situ by deep level transient spectroscopy (DLTS) measurements using an on-line setup. Migration of the Si mono-vacancy in its double negative charge state (V 2-) starts to occur at temperatures above  ˜70 K and is monitored via trapping of V 2- by interstitial oxygen impurity atoms ({{\\text{O}}i} ), leading to the growth of the prominent vacancy-oxygen (V\\text{O} ) center. The V\\text{O} center gives rise to an acceptor level located at  ˜0.17 eV below the conduction band edge (E c ) and is readily detected by DLTS measurements. Post-irradiation isothermal anneals at temperatures in the range of 70 to 90 K reveal first-order kinetics for the reaction {{V}2-}+{{\\text{O}}i}\\to V\\text{O} ≤ft(+ 2{{e}-}\\right) in both Czochralski-grown and Float-zone samples subjected to low fluences of {{\\text{H}}+} ions, i.e. the irradiation-induced V concentration is dilute (≤slant 1013 cm-3). On the basis of these kinetics data and the content of {{\\text{O}}i} , the diffusivity of V 2- can be determined quantitatively and is found to exhibit an activation energy for migration of  ˜0.18 eV with a pre-exponential factor of  ˜4× {{10}-3} cm2 s-1. The latter value evidences a simple jump process without any entropy effects for the motion of V 2-. No deep level in the bandgap to be associated with V 2- is observed but the results suggest that the level is situated deeper than  ˜0.19 eV below E c , corroborating results reported previously in the literature.

Lifetime degradation of n-type Czochralski silicon after hydrogenation

NASA Astrophysics Data System (ADS)

Vaqueiro-Contreras, M.; Markevich, V. P.; Mullins, J.; Halsall, M. P.; Murin, L. I.; Falster, R.; Binns, J.; Coutinho, J.; Peaker, A. R.

2018-04-01

Hydrogen plays an important role in the passivation of interface states in silicon-based metal-oxide semiconductor technologies and passivation of surface and interface states in solar silicon. We have shown recently [Vaqueiro-Contreras et al., Phys. Status Solidi RRL 11, 1700133 (2017)] that hydrogenation of n-type silicon slices containing relatively large concentrations of carbon and oxygen impurity atoms {[Cs] ≥ 1 × 1016 cm-3 and [Oi] ≥ 1017 cm-3} can produce a family of C-O-H defects, which act as powerful recombination centres reducing the minority carrier lifetime. In this work, evidence of the silicon's lifetime deterioration after hydrogen injection from SiNx coating, which is widely used in solar cell manufacturing, has been obtained from microwave photoconductance decay measurements. We have characterised the hydrogenation induced deep level defects in n-type Czochralski-grown Si samples through a series of deep level transient spectroscopy (DLTS), minority carrier transient spectroscopy (MCTS), and high-resolution Laplace DLTS/MCTS measurements. It has been found that along with the hydrogen-related hole traps, H1 and H2, in the lower half of the gap reported by us previously, hydrogenation gives rise to two electron traps, E1 and E2, in the upper half of the gap. The activation energies for electron emission from the E1 and E2 trap levels have been determined as 0.12, and 0.14 eV, respectively. We argue that the E1/H1 and E2/H2 pairs of electron/hole traps are related to two energy levels of two complexes, each incorporating carbon, oxygen, and hydrogen atoms. Our results show that the detrimental effect of the C-O-H defects on the minority carrier lifetime in n-type Si:O + C materials can be very significant, and the carbon concentration in Czochralski-grown silicon is a key parameter in the formation of the recombination centers.

The effect of relative solubility on crystal purity

NASA Astrophysics Data System (ADS)

Givand, Jeffrey Christopher

This study establishes the relationship between impurity incorporation in a crystal by lattice substitution and the solubility of that impurity in solution. The model system studied was L-isoleucine crystals contaminated by the isomorphic impurity L-leucine. Upon crystallization from aqueous solution by cooling, leucine is concentrated in the isoleucine unit cell through lattice substitution mechanisms. Attempts to reduce the degree of leucine incorporation via adjustments of the rate at which supersaturation is generated yielded marginal success. This work demonstrates that incorporation of leucine in the crystal can be considerably suppressed by reducing the solubility of product relative to the solubility of impurity. Changes to the relative solubility of the impurity were accomplished by the addition of various electrolytes and organic co-solvents to the aqueous amino acid solutions. The solubilities of the two amino acids were measured and compared to their solubilities in pure water. Changes in the ratio of pure-component solubilities were directly related to changes in crystal purity. This thermodynamic quantity of relative solubility was shown to be a key factor in determining impurity uptake by lattice substitution. In addition to the experimental observations, a fundamental thermodynamic link between relative solubility and crystal purity is established through this research. First, the amino acid solubility data as a function of temperature in all solvent mixtures were accurately correlated using a thermodynamic model. The parameters from this model were then adapted to a novel solid-solution thermodynamic model to express the crystal purity in terms of equilibrium solution impurity concentration. After the determination of one system specific parameter, the model is able to predict the crystal purity in a new solvent in which the pure-component solubilities are known. The ability of an electrolyte or co-solvent to improve crystal purity from a given level can now be determined based on existing solubility and purity measurements and solubilities of the product and impurity in the new solvent mixture.

Identification, synthesis and structural characterization of process related and degradation impurities of acrivastine and validation of HPLC method.

PubMed

Kumar, Ajay; Devineni, Subba Rao; Dubey, Shailender Kumar; Kumar, Pradeep; Srivastava, Vishal; Ambulgekar, Girish; Jain, Mohit; Gupta, Dharmendra Kumar; Singh, Gurmeet; Kumar, Rajesh; Hiriyanna, S G; Kumar, Pramod

2016-10-17

Four impurities (Imp-I-IV) were detected using gradient HPLC method in few laboratory batches of acrivastine in the level of 0.03-0.12% and three impurities (Imp-I-III) were found to be known and one (Imp-IV) was unknown. In forced degradation study, the drug is degraded into four degradation products under oxidation and photolytic conditions. Two impurities (Imp-III and -IV) were concurred with process related impurities whereas Imp-V and -VI were identified as new degradation impurities. Based on LC-ESI/MS n study, the chemical structures of new impurities were presumed as 1-[(2E)-3-(4-methylphenyl)-3-{6-[(1E)-3-oxobut-1-en-1-yl]pyridin-2-yl}prop-2-en-1-yl]pyrrolidin-1-ium-1-olate (Imp-IV), 1-{[3-(4-methylphenyl)-3-{6-[(1E)-3-oxobut-1-en-1-yl]pyridin-2-yl}oxiran-2-yl]methyl}pyrrolidin-1-ium-1-olate (Imp-V) and 2-[2-(4-methylphenyl)-3-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]oxiran-2-yl]-6-[(1E)-3-oxobut-1-en-1-yl]pyridin-1-ium-1-olate (Imp-VI), and confirmed by their synthesis followed by spectroscopic analysis, IR, NMR ( 1 H, 13 C) and mass. An efficient and selective high-performance liquid chromatography method has been developed and resolved well the drug related substances on a Phenomenex Gemini C-18 (250×4.6mm, particle size 5μm) column. The mobile phase was composed of sodium dihydrogen phosphate (10mM) and methanol, temperature at 25°C, and a PDA detector set at 254nm used for detection. The method was validated with respect to specificity, linearity, precision, accuracy, and sensitivity and satisfactory results were achieved. Identification, synthesis, characterization of impurities and method validation were first reported in this paper. Copyright © 2016 Elsevier B.V. All rights reserved.

Development and validation of a selective, sensitive and stability indicating UPLC-MS/MS method for rapid, simultaneous determination of six process related impurities in darunavir drug substance.

PubMed

A, Vijaya Bhaskar Reddy; Yusop, Zulkifli; Jaafar, Jafariah; Aris, Azmi B; Majid, Zaiton A; Umar, Khalid; Talib, Juhaizah

2016-09-05

In this study a sensitive and selective gradient reverse phase UPLC-MS/MS method was developed for the simultaneous determination of six process related impurities viz., Imp-I, Imp-II, Imp-III, Imp-IV, Imp-V and Imp-VI in darunavir. The chromatographic separation was performed on Acquity UPLC BEH C18 (50 mm×2.1mm, 1.7μm) column using gradient elution of acetonitrile-methanol (80:20, v/v) and 5.0mM ammonium acetate containing 0.01% formic acid at a flow rate of 0.4mL/min. Both negative and positive electrospray ionization (ESI) modes were operated simultaneously using multiple reaction monitoring (MRM) for the quantification of all six impurities in darunavir. The developed method was fully validated following ICH guidelines with respect to specificity, linearity, limit of detection (LOD), limit of quantification (LOQ), accuracy, precision, robustness and sample solution stability. The method was able to quantitate Imp-I, Imp-IV, Imp-V at 0.3ppm and Imp-II, Imp-III, and Imp-VI at 0.2ppm with respect to 5.0mg/mL of darunavir. The calibration curves showed good linearity over the concentration range of LOQ to 250% for all six impurities. The correlation coefficient obtained was >0.9989 in all the cases. The accuracy of the method lies between 89.90% and 104.60% for all six impurities. Finally, the method has been successfully applied for three formulation batches of darunavir to determine the above mentioned impurities, however no impurity was found beyond the LOQ. This method is a good quality control tool for the trace level quantification of six process related impurities in darunavir during its synthesis. Copyright © 2016 Elsevier B.V. All rights reserved.

Geochemistry, environmental and provenance study of the Middle Miocene Leitha limestones (Central Paratethys)

NASA Astrophysics Data System (ADS)

Ali, Ahmed; Wagreich, Michael

2017-06-01

Mineralogical, major, minor, REE and trace element analyses of rock samples were performed on Middle Miocene limestones (Leitha limestones, Badenian) collected from four localities from Austria (Mannersdorf, Wöllersdorf, Kummer and Rosenberg quarries) and the Fertőrákos quarry in Hungary. Impure to pure limestones (i.e. limited by Al2O3 contents above or below 0.43 wt. %) were tested to evaluate the applicability of various geochemical proxies and indices in regard to provenance and palaeoenvironmental interpretations. Pure and impure limestones from Mannersdorf and Wöllersdorf (southern Vienna Basin) show signs of detrital input (REEs = 27.6 ± 9.8 ppm, Ce anomaly = 0.95 ± 0.1 and the presence of quartz, muscovite and clay minerals in impure limestones) and diagenetic influence (low contents of, e.g., Sr = 221 ± 49 ppm, Na is not detected, Ba = 15.6 ± 8.8 ppm in pure limestones). Thus, in both limestones the reconstruction of original sedimentary palaeoenvironments by geochemistry is hampered. The Kummer and Fertőrákos (Eisenstadt-Sopron Basin) comprise pure limestones (e.g., averages Sr = 571 ± 139 ppm, Na = 213 ± 56 ppm, Ba = 21 ± 4 ppm, REEs = 16 ± 3 ppm and Ce anomaly = 0.62 ± 0.05 and composed predominantly of calcite) exhibiting negligible diagenesis. Deposition under a shallow-water, well oxygenated to intermittent dysoxic marine environment can be reconstructed. Pure to impure limestones at Rosenberg-Retznei (Styrian Basin) are affected to some extent by detrital input and volcano-siliciclastic admixture. The Leitha limestones at Rosenberg have the least diagenetic influence among the studied localities (i.e. averages Sr = 1271 ± 261 ppm, Na = 315 ± 195 ppm, Ba = 32 ± 15 ppm, REEs = 9.8 ± 4.2 ppm and Ce anomaly = 0.77 ± 0.1 and consist of calcite, minor dolomite and quartz). The siliciclastic sources are characterized by immobile elemental ratios (i.e. La/Sc and Th/Co) which apply not only for the siliciclastics, but also for marls and impure limestones. At Mannersdorf the detrital input source varies between intermediate to silicic igneous rocks, while in Kummer and Rosenberg the source is solely silicic igneous rocks. The Chemical Index of Alteration (CIA) is only applicable in the shale-contaminated impure limestones. CIA values of the Leitha limestones from Mannersdorf indicate a gradual transition from warm to temperate palaeoclimate within the limestone succession of the Badenian.

Alternating gradient photodetector

NASA Technical Reports Server (NTRS)

Overhauser, Albert W. (Inventor); Maserjian, Joseph (Inventor)

1989-01-01

A far infrared (FIR) range responsive photodetector is disclosed. There is a substrate of degenerate germanium. A plurality of alternating impurity-band and high resistivity layers of germanium are disposed on the substrate. The impurity-band layers have a doping concentration therein sufficiently high to include donor bands which can release electrons upon impingement by FIR photons of energy hv greater than an energy gap epsilon. The high resistivity layers have a doping concentration therein sufficiently low as to not include conducting donor bands and are depleted of electrons. Metal contacts are provided for applying an electrical field across the substrate and the plurality of layers. In the preferred embodiment as shown, the substrate is degenerate n-type (N++) germanium; the impurity-band layers are n+ layers of germanium doped to approximately the low 10(exp 16)/cu cm range; and, the high resistivity layers are n-layers of germanium doped to a maximum of approximately 10(exp)/cu cm. Additionally, the impurity-band layers have a thickness less than a conduction-electron diffusion length in germanium and likely to be in the range of 0.1 to 1.0 micron, the plurality of impurity-bands is of a number such that the flux of FIR photons passing therethrough will be substantially totally absorbed therein, the thickness of the high resistivity layers is such compared to the voltage applied that the voltage drop in each the high resistivity layers controls the occurence of impact ionization in the impurity-band layers to a desired level.

Millimeter-Wave Spectroscopy for Analytical Chemistry: Thermal Evolution of Low Volatility Impurities and Detection with a Fourier Transform Molecular Rotational Resonance Spectrometer (tev Ft-Mrr

NASA Astrophysics Data System (ADS)

Harris, Brent; Fields, Shelby S.; Neill, Justin L.; Pulliam, Robin; Muckle, Matt; Pate, Brooks

2016-06-01

Recent advances in Fourier transform millimeter-wave spectroscopy techniques have renewed the application reach of molecular rotational spectroscopy for analytical chemistry. We present a sampling method for sub ppm analysis of low volatility impurities by thermal evolution from solid powders using a millimeter-wave Fourier transform molecular rotational resonance (FT-MRR) spectrometer for detection. This application of FT-MRR is relevant to the manufacturing of safe oral pharmaceuticals. Low volatility impurities can be challenging to detect at 1 ppm levels with chromatographic techniques. One such example of a potentially mutagenic impurity is acetamide (v.p. 1 Torr at 40 C, m.p. 80 C). We measured the pure reference spectrum of acetamide by flowing the sublimated vapor pressure of acetamide crystals through the FT-MRR spectrometer. The spectrometer lower detection level (LDL) for a broadband (> 20 GHz, 10 min.) spectrum is 300 nTorr, 30 pmol, or 2 ng. For a 50 mg powder, perfect sample transfer efficiency can yield a w/w % detection limit of 35 ppb. We extended the sampling method for the acetamide reference measurement to an acetaminophen sample spiked with 5000 ppm acetamide in order to test the sample transfer efficiency when liberated from an pharmaceutical powder. A spectral reference matching algorithm detected the presence of several impurities including acetaldehyde, acetic acid, and acetonitrile that evolved at the melting point of acetaminophen, demonstrating the capability of FT-MRR for identification without a routine chemical standard. The method detection limit (MDL) without further development is less than 10 ppm w/w %. Resolved FT-MRR mixture spectra will be presented with a description of sampling methods.

A systematic evaluation of contemporary impurity correction methods in ITS-90 aluminium fixed point cells

NASA Astrophysics Data System (ADS)

da Silva, Rodrigo; Pearce, Jonathan V.; Machin, Graham

2017-06-01

The fixed points of the International Temperature Scale of 1990 (ITS-90) are the basis of the calibration of standard platinum resistance thermometers (SPRTs). Impurities in the fixed point material at the level of parts per million can give rise to an elevation or depression of the fixed point temperature of order of millikelvins, which often represents the most significant contribution to the uncertainty of SPRT calibrations. A number of methods for correcting for the effect of impurities have been advocated, but it is becoming increasingly evident that no single method can be used in isolation. In this investigation, a suite of five aluminium fixed point cells (defined ITS-90 freezing temperature 660.323 °C) have been constructed, each cell using metal sourced from a different supplier. The five cells have very different levels and types of impurities. For each cell, chemical assays based on the glow discharge mass spectroscopy (GDMS) technique have been obtained from three separate laboratories. In addition a series of high quality, long duration freezing curves have been obtained for each cell, using three different high quality SPRTs, all measured under nominally identical conditions. The set of GDMS analyses and freezing curves were then used to compare the different proposed impurity correction methods. It was found that the most consistent corrections were obtained with a hybrid correction method based on the sum of individual estimates (SIE) and overall maximum estimate (OME), namely the SIE/Modified-OME method. Also highly consistent was the correction technique based on fitting a Scheil solidification model to the measured freezing curves, provided certain well defined constraints are applied. Importantly, the most consistent methods are those which do not depend significantly on the chemical assay.

Defects, stoichiometry, and electronic transport in SrTiO{sub 3-δ} epilayers: A high pressure oxygen sputter deposition study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ambwani, P.; Xu, P.; Jeong, J. S.

SrTiO{sub 3} is not only of enduring interest due to its unique dielectric, structural, and lattice dynamical properties, but is also the archetypal perovskite oxide semiconductor and a foundational material in oxide heterostructures and electronics. This has naturally focused attention on growth, stoichiometry, and defects in SrTiO{sub 3}, one exciting recent development being such precisely stoichiometric defect-managed thin films that electron mobilities have finally exceeded bulk crystals. This has been achieved only by molecular beam epitaxy, however (and to a somewhat lesser extent pulsed laser deposition (PLD)), and numerous open questions remain. Here, we present a study of the stoichiometry,more » defects, and structure in SrTiO{sub 3} synthesized by a different method, high pressure oxygen sputtering, relating the results to electronic transport. We find that this form of sputter deposition is also capable of homoepitaxy of precisely stoichiometric SrTiO{sub 3}, but only provided that substrate and target preparation, temperature, pressure, and deposition rate are carefully controlled. Even under these conditions, oxygen-vacancy-doped heteroepitaxial SrTiO{sub 3} films are found to have carrier density, mobility, and conductivity significantly lower than bulk. While surface depletion plays a role, it is argued from particle-induced X-ray emission (PIXE) measurements of trace impurities in commercial sputtering targets that this is also due to deep acceptors such as Fe at 100's of parts-per-million levels. Comparisons of PIXE from SrTiO{sub 3} crystals and polycrystalline targets are shown to be of general interest, with clear implications for sputter and PLD deposition of this important material.« less

Donor defects and small polarons on the TiO2(110) surface

NASA Astrophysics Data System (ADS)

Moses, P. G.; Janotti, A.; Franchini, C.; Kresse, G.; Van de Walle, C. G.

2016-05-01

The role of defects in the chemical activity of the rutile TiO2(110) surface remains a rich topic of research, despite the rutile (110) being one of the most studied surfaces of transition-metal oxides. Here, we present results from hybrid functional calculations that reconcile apparently disparate views on the impact of donor defects, such as oxygen vacancies and hydrogen impurities, on the electronic structure of the (110) rutile surface. We find that the bridging oxygen vacancy and adsorbed or substitutional hydrogen are actually shallow donors, which do not induce gap states. The excess electrons from these donor centers tend to localize in the form of small polarons, which are the factual cause of the deep states ˜1 eV below the conduction band, often observed in photoelectron spectroscopy measurements. Our results offer a new framework for understanding the surface electronic structure of TiO2 and related oxides.

Vacuum and low oxygen pressure influence on BaFe12O19 film deposited by pulse laser deposition

NASA Astrophysics Data System (ADS)

Kumar, Pawan; Gaur, Anurag; Choudhary, R. J.

2018-05-01

BaFe12O19 hexaferrite thin films are deposited on Si (111) substrate by the pulse laser deposition (PLD) technique in high vacuum 10-6 Torr and low oxygen pressure (10 mTorr) at 650°C substrate temperature. The effects of high vacuum and low pressure on magnetic and optical properties are studied. These films are characterized by the x-ray diffractometer (XRD), SQUID-VSM magnetometer, and Photo-luminescence spectroscopy. XRD pattern reveals that the BaFe12O19 film well formed in both environments without any impurity pick. High magnetic saturazation 317 emu/cm3 and coercivity 130 Oe are observed for the film deposited in vacuum. Photoluminescence emission spectrum of BaFe12O19 film reveals that the higher intensity emission peak at ˜372 nm under the excitation wavelength of 270 nm is observed for the film grown in vacuum.

Fiber optic Raman sensor to monitor the concentration ratio of nitrogen and oxygen in a cryogenic mixture

NASA Astrophysics Data System (ADS)

Tiwari, Vidhu S.; Kalluru, Rajamohan R.; Yueh, Fang Y.; Singh, Jagdish P.; St. Cyr, William; Khijwania, Sunil K.

2007-06-01

A spontaneous Raman scattering optical fiber sensor was developed for a specific need of the National Aeronautics and Space Administration (NASA) for long-term detection and monitoring of the purity of liquid oxygen (LO2) in the oxidizer feed line during ground testing of rocket engines. The Raman peak intensity ratios for liquid nitrogen (LN2) and LO2 with varied weight ratios (LN2/LO2) were analyzed for their applicability to impurity sensing. The study of the sensor performance with different excitation light sources has helped to design a miniaturized, cost-effective system for this application. The optimal system response time of this miniaturized sensor for LN2/LO2 measurement was found to be in the range of a few seconds. It will need to be further reduced to the millisecond range for real-time, quantitative monitoring of the quality of cryogenic fluids in a harsh envioronment.

Liquidus Temperatures and Solidification Behavior in the Copper-Niobium System

NASA Technical Reports Server (NTRS)

Li, D.; Robinson, M. B.; Rathz, T. J.; Williams, G.

1998-01-01

The copper-niobium phase diagram has been under active debate; thus, a corroboratory experimental study is needed. In this investigation, the melts of Cu-Nb alloys at compositions ranging from 5 lo 86 wt% Nb were processed in different environments and solidified at relatively low rates of 50-75 C/s to determine liquidus temperatures and to study solidification behavior. For all samples processed under very clean conditions, only Nb dendrites in a Cu matrix were observed; while in the presents of oxygen impurities, the alloys containing 5-35 wt% Nb exhibited microstructure of Nb-rich spheroids and Nb dendrites in the Cu matrix. The results obtained from clean conditions are in fair agreement with the Cu-Nb phase diagram having an S-shaped, near-horizontal appearances of the liquidus. The formation of Nb-rich droplets at slow cooling rates is discussed in terms of a stable liquid miscibility gap induced by oxygen.

Investigation of emission properties of doped aromatic derivative organic semiconductor crystals

NASA Astrophysics Data System (ADS)

Stanculescu, A.; Mihut, L.; Stanculescu, F.; Alexandru, H.

2008-04-01

Fluorescence measurements have been made on pure and doped bulk, mechanically polished wafers of crystalline m-DNB and benzil obtained by cutting ingots grown by the Bridgman-Stockbarger method modified for organic compounds crystallization. By comparison with pure matrices, we have investigated the effect of an inorganic dopant (iodine, silver, sodium) and of an organic dopant (m-DNB, naphthalene) on the emission characteristics (position and shape) of these molecular crystals. A slight shift of the emission peaks through high energy and an intense emission peak situated around 2.35 eV correlated with the local trapping level attributed to structural defects, which are involved in radiative processes, have been evidenced in iodine-doped m-DNB. The emission peak of m-DNB-doped benzil situated in the high-energy range (2.97 eV) is associated with direct emission activity of m-DNB, suggesting that this is an active impurity in benzil molecular matrix. We have not observed in benzil any evidence of indirect action of the impurity molecules (atoms) associated with the traps represented by the structural defects that generate changes in the energy levels of the neighbouring molecules and are correlated with different growth conditions. We have not remarked any involvement of the studied inorganic metallic impurities and of some organic impurities, such as naphthalene, in the radiative recombination processes in benzil matrix.

Defects and impurities induced structural and electronic changes in pyrite CoS2: first principles studies.

PubMed

Li, Shengwen; Zhang, Yanning; Niu, Xiaobin

2018-05-03

Cobalt pyrite (CoS2) and related materials are attracting much attention due to their potential use in renewable energy applications. In this work, first-principles studies were performed to investigate the effects of various neutral defects and ion dopants on the structural, energetic, magnetic and electronic properties of the bulk CoS2. Our theoretical results show that the concentrations of single cobalt (VCo) and sulfur (VS) vacancies in CoS2 samples can be high under S-rich and S-poor conditions, respectively. Although the single vacancies induce defect states near the gap edge, they are still half-metallic. We find that the substitution of one S with the O atom does not obviously change the structural, magnetic and electronic features near the Fermi level of the system. Most transition metal impurities (MnCo, FeCo, and MoCo) and Group IV and V anion impurities (CS, SiS, NS, PS, and AsS) create impurity states that are deep and/or near the gap edge. However, NiCo and Group VII elements (FS, ClS, and BrS) cause very localized gap states close to the Fermi level in the minority spin channel, which may modify their electrochemical performances. Our extensive calculations provide instructive information for the design and optimization of CoS2-related energy materials.

Utilization of Photochemically Induced Fluorescence Detection for HPLC Determination of Genotoxic Impurities in the Vortioxetine Manufacturing Process.

PubMed

Douša, Michal; Doubský, Jan; Srbek, Jan

2016-07-01

An analytical reversed-phase high-performance liquid chromatography (HPLC) method for the detection and quantitative determination of two genotoxic impurities at ppm level present in the vortioxetine manufacturing process is described. Applying the concept of threshold of toxicological concern, a limit of 75 ppm each for both genotoxic impurities was calculated based on the maximum daily dose of active pharmaceutical ingredients. The novel reversed-phase HPLC method with photochemically induced fluorescence detection was developed on XSELECT Charged Surface Hybrid Phenyl-Hexyl column using the mobile phase consisted a mixture of 10 mM ammonium formate pH 3.0 and acetonitrile. The elution was performed using an isocratic composition of 48:52 (v/v) at a flow rate of 1.0 mL/min. The photochemically induced fluorescence detection is based on the use of UV irradiation at 254 nm through measuring the fluorescence intensity at 300 nm and an excitation wavelength of 272 nm to produce fluorescent derivatives of both genotoxic impurities. The online photochemical conversion and detection is easily accomplished for two expected genotoxic impurities and provides a sufficiently low limit detection and quantification for the target analysis. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Factorial experimental design intended for the optimization of the alumina purification conditions

NASA Astrophysics Data System (ADS)

Brahmi, Mounaouer; Ba, Mohamedou; Hidri, Yassine; Hassen, Abdennaceur

2018-04-01

The objective of this study was to determine the optimal conditions by using the experimental design methodology for the removal of some impurities associated with the alumina. So, three alumina qualities of different origins were investigated under the same conditions. The application of full-factorial designs on the samples of different qualities of alumina has followed the removal rates of the sodium oxide. However, a factorial experimental design was developed to describe the elimination of sodium oxide associated with the alumina. The experimental results showed that chemical analyze followed by XRF prior treatment of the samples, provided a primary idea concerning these prevailing impurities. Therefore, it appeared that the sodium oxide constituted the largest amount among all impurities. After the application of experimental design, analysis of the effectors different factors and their interactions showed that to have a better result, we should reduce the alumina quantity investigated and by against increase the stirring time for the first two samples, whereas, it was necessary to increase the alumina quantity in the case of the third sample. To expand and improve this research, we should take into account all existing impurities, since we found during this investigation that the levels of partial impurities increased after the treatment.

Evaluation of the Catalytic Activity and Cytotoxicity of Palladium Nanocubes. The Role of Oxygen

PubMed Central

Dahal, Eshan; Curtiss, Jessica; Subedi, Deepak; Chen, Gen; Houston, Jessica P.; Smirnov, Sergei

2015-01-01

Recently it has been reported that palladium nanocubes (PdNC) are capable of generating singlet oxygen without photo-excitation simply via chemisorption of molecular oxygen on its surface. Such a trait would make PdNC a highly versatile catalyst suitable in organic synthesis and a Reactive Oxygen Species (ROS) inducing cancer treatment reagent. Here we thoroughly investigated the catalytic activity of PdNC with respect to their ability to produce singlet oxygen and to oxidize 3,5,3′,5′-tetramethyl-benzidine (TMB), as well as, analyzed the cytotoxic properties of PdNC on HeLa cells. Our findings showed no evidence of singlet oxygen production by PdNC. The nanocubes’ activity is not necessarily linked to activation of oxygen. The oxidation of substrate on PdNC can be a first step followed by PdNC regeneration with oxygen or other oxidant. The catalytic activity of PdNC towards oxidation of TMB is very high and shows direct two-electrons oxidation when the surface of PdNC is clean and the ratio of TMB/PdNC is not very high. Sequential one electron oxidation is observed when the pristine quality of PdNC surface is compromised by serum or uncontrolled impurities and/or the ratio of TMB/PdNC is high. Clean PdNC in serum-free media efficiently induce apoptosis of HeLa cells. It is the primary route of cell death and is associated with hyperpolarization of mitochondria, contrary to a common mitochondrial depolarization initiated by ROS. Again, the effects are very sensitive to how well the pristine surface of PdNC is preserved, suggesting that PdNC can be used as an apoptosis inducing agent but only with appropriate drug delivery system. PMID:25886644

Memory effects in the afterglow: open questions on long-lived species and the role of surface processes

NASA Astrophysics Data System (ADS)

Petrovic, Z. Lj; Markovic, V. Lj; Pejovic, M. M.; Gocic, S. R.

2001-06-01

The memory effect, the phenomenon that some active species survive very long afterglow periods and affect subsequent breakdown, was observed more than 40 years ago. The effects have been observed even over periods of several hours. Attempts to explain the memory effect in nitrogen were mostly based on hypothetical metastables and on the A3Σ state. However, such explanations had to neglect some quenching processes which are known to be very effective under the conditions of the experiments. The explanation based on atoms remaining from the previous discharge and recombining on the cathode to produce initial electrons was shown to be fully consistent with all the experimental data for nitrogen including a wide range of pressures and the addition of oxygen impurities. The memory effect was also shown to be sensitive to the work function of the cathode material. Thus, an attempt was made to use the memory effect as a diagnostic tool to establish the data on the dominant loss of nitrogen atoms from the discharge which is recombination on the walls of the tube. However, a possible role of higher vibrational levels has not been fully addressed, mainly due to the shortage of data. On the other hand, the memory effect which was observed for rare gases cannot be explained on the basis of the standard data unless the presence of molecular impurities is invoked. Another open issue would be the role of charges accumulated on the glass surfaces and whether those may be released to the gas phase. The aim of this paper is to summarize the achievements of the model based on atom recombination and to point out how the breakdown model associated with the memory effect may be completed and how it may be applied in practical discharges.

Low-Temperature Preparation of Ag-Doped ZnO Nanowire Arrays, DFT Study, and Application to Light-Emitting Diode.

PubMed

Pauporté, Thierry; Lupan, Oleg; Zhang, Jie; Tugsuz, Tugba; Ciofini, Ilaria; Labat, Frédéric; Viana, Bruno

2015-06-10

Doping ZnO nanowires (NWs) by group IB elements is an important challenge for integrating nanostructures into functional devices with better and tuned performances. The growth of Ag-doped ZnO NWs by electrodeposition at 90 °C using a chloride bath and molecular oxygen precursor is reported. Ag acts as an electrocatalyst for the deposition and influences the nucleation and growth of the structures. The silver atomic concentration in the wires is controlled by the additive concentration in the deposition bath and a content up to 3.7 atomic % is reported. XRD analysis shows that the integration of silver enlarges the lattice parameters of ZnO. The optical measurements also show that the direct optical bandgap of ZnO is reduced by silver doping. The bandgap shift and lattice expansion are explained by first principle calculations using the density functional theory (DFT) on the silver impurity integration as an interstitial (Ag(i)) and as a substitute of zinc atom (Ag(Zn)) in the crystal lattice. They notably indicate that Ag(Zn) doping forms an impurity band because of Ag 4d and O 2p orbital interactions, shifting the Fermi level toward the valence band. At least, Ag-doped ZnO vertically aligned nanowire arrays have been epitaxially grown on GaN(001) substrate. The heterostructure has been inserted in a light emitting device. UV-blue light emission has been achieved with a low emission threshold of 5 V and a tunable red-shifted emission spectrum related to the bandgap reduction induced by silver doping of the ZnO emitter material.

Reactive Atmosphere Processing of BaTiO(3) and Origins of Its Photorefractive Effect

DTIC Science & Technology

1989-04-01

BaTiO3 structure. Dickinson et al.10 prepared a series of compounds in which various amounts of primarily trivalent metals (Ti 3+ , V, Cr, Mn, Fe, Co...which was contained in a capillary tube mounted next to the BaTiO3 sample. The chromium sample was calibrated against a Varian 3.3x10-47 pitch on KCI...3 1 (13) where M is a trivalent metal ion and [V02+]I is the impurity- related concentration of oxygen vacancies. Note that the charge of the metal

Boronization in textor

NASA Astrophysics Data System (ADS)

Winter, J.; Esser, H. G.; Könen, L.; Philipps, V.; Reimer, H.; Seggern, J. v.; Schlüter, J.; Vietzke, E.; Waelbroeck, F.; Wienhold, P.; Banno, T.; Ringer, D.; Vepřek, S.

1989-04-01

The liner and limiters of TEXTOR have been coated in situ with a boron containing carbon film using a RG discharge in a throughflow of 0.8 He + 0.1 B 2H 6 +0.1 CH 4. The average film thickness was 30-50 nm, the ratio of boron and carbon in the layer was about 1:1 according to Auger Electron Spectroscopy. Subsequent tokamak discharges are characterized by a small fraction of radiated power (< 0.3) even during high power ICRF heating (2.6 MW, 1.6 s). A concomitant strong increase of the convective power loading of the limiters is observed. Values of Z eff lower than 1.2 are derived from conductivity measurements. The most prominent change in the impurity concentration compared to good conditions in a carbonized surrounding is measured for oxygen. The value OVI/ n¯e of the OVI intensity normalized to the averaged plasma density overlinene decreases by more than a factor of four. The decrease in the oxygen content manifests itself also as a reduction of the CO and CO 2 partial pressures measured during and after the discharge with a sniffer probe. The carbon levels are reduced by a factor of about two as measured by the normalized intensity CII/ overlinene of the CII line and via the ratio of the C fluxes and deuterium fluxes measured at the limiter (CI/D α). The wall shows a pronounced sorption of hydrogen from the plasma, easing the density control and the establishment of low recycling conditions. The beneficial conditions did not show a significant deterioration during more than 200 discharges, including numerous shots at ICRH power levels > 2 MW.

Silicon materials task of the low cost solar array project, part 2

NASA Technical Reports Server (NTRS)

Hopkins, R. H.; Davis, J. R.; Rai-Choudhury, P.; Blais, P. D.; Mccormick, J. R.

1976-01-01

Purity requirements for solar cell grade silicon material was developed and defined by evaluating the effects of specific impurities and impurity levels on the performance of silicon solar cells. Also, data was generated forming the basis for cost-tradeoff analyses of silicon solar cell material. Growth, evaluation, solar cell fabrication and testing was completed for the baseline boron-doped Czochralski material. Measurements indicate Cn and Mn seriously degrade cell performance, while neither Ni nor Cu produce any serious reduction in cell efficiency.

Barium Transport Process in Impregnated Dispenser Cathodes.

DTIC Science & Technology

1982-01-25

experiments were carried out on pure tungsten. The tung- sten was either in the form of thin foils (6 mm on a side) or single crystal disks (6 mm in...temperature reveal the presence of car- bon, silicon , calcium, and nitrogen impurities, with only trace amounts (ɚ%) of calcium and nitrogen. Carbon is not...expected to be present at diffusion temperatures but forms as an overlayer only upon cooling [6]. We hope to re- duce silicon impurity levels by use of

Performance prediction of high Tc superconducting small antennas using a two-fluid-moment method model

NASA Astrophysics Data System (ADS)

Cook, G. G.; Khamas, S. K.; Kingsley, S. P.; Woods, R. C.

1992-01-01

The radar cross section and Q factors of electrically small dipole and loop antennas made with a YBCO high Tc superconductor are predicted using a two-fluid-moment method model, in order to determine the effects of finite conductivity on the performances of such antennas. The results compare the useful operating bandwidths of YBCO antennas exhibiting varying degrees of impurity with their copper counterparts at 77 K, showing a linear relationship between bandwidth and impurity level.

A Novel Variable Wide Bandgap Material for High Power, High Frequency Devices

DTIC Science & Technology

2011-01-13

temperature above 1300 °C caused the back side of the Si substrates to soften and form molybdenum silicides with the holder or to simply sublime...copper while Figures 7b, 7d, and 7f show the measured impurity levels of aluminum and sodium in the 4H-SiC substrate, RF sputtered film, and DC... sodium which are completely absent in the 4H- SiC substrate. These impurities are also attributed to the aluminum silicate shell that is evidently

Tunneling current noise spectra of biased impurity with a phonon mode

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maslova, N. S.; Arseev, P. I.; Mantsevich, V. N., E-mail: vmantsev@gmail.com

We report the results of theoretical investigations of the tunneling current noise spectra through a single-level impurity both in the presence and in the absence of electron–phonon interaction based on the nonequilibrium Green’s functions formalism. We show that due to the quantum nature of tunneling, the Fano factor is dramatically different from the Poisson limit both in the presence and in the absence of inelastic processes. The results are demonstrated to be sensitive to the tunneling contact parameters.

Electromagnetically induced transparency in a multilayered spherical quantum dot with hydrogenic impurity

NASA Astrophysics Data System (ADS)

Pavlović, Vladan; Šušnjar, Marko; Petrović, Katarina; Stevanović, Ljiljana

2018-04-01

In this paper the effects of size, hydrostatic pressure and temperature on electromagnetically induced transparency, as well as on absorption and the dispersion properties of multilayered spherical quantum dot with hydrogenic impurity are theoretically investigated. Energy eigenvalues and wavefunctions of quantum systems in three-level and four-level configurations are calculated using the shooting method, while optical properties are obtained using the density matrix formalism and master equations. It is shown that peaks of the optical properties experience a blue-shift with increasing hydrostatic pressure and red-shift with increasing temperature. The changes of optical properties as a consequence of changes in barrier wells widths are non-monotonic, and these changes are discussed in detail.

Purification of Germanium Crystals by Zone Refining

NASA Astrophysics Data System (ADS)

Kooi, Kyler; Yang, Gang; Mei, Dongming

2016-09-01

Germanium zone refining is one of the most important techniques used to produce high purity germanium (HPGe) single crystals for the fabrication of nuclear radiation detectors. During zone refining the impurities are isolated to different parts of the ingot. In practice, the effective isolation of an impurity is dependent on many parameters, including molten zone travel speed, the ratio of ingot length to molten zone width, and number of passes. By studying the theory of these influential factors, perfecting our cleaning and preparation procedures, and analyzing the origin and distribution of our impurities (aluminum, boron, gallium, and phosphorous) identified using photothermal ionization spectroscopy (PTIS), we have optimized these parameters to produce HPGe. We have achieved a net impurity level of 1010 /cm3 for our zone-refined ingots, measured with van der Pauw and Hall-effect methods. Zone-refined ingots of this purity can be processed into a detector grade HPGe single crystal, which can be used to fabricate detectors for dark matter and neutrinoless double beta decay detection. This project was financially supported by DOE Grant (DE-FG02-10ER46709) and the State Governor's Research Center.

Micellar Packing in Aqueous Solutions of As-Received and Pure Pluronic Block Copolymers

NASA Astrophysics Data System (ADS)

Ryu, Chang; Park, Han Jin

2013-03-01

Pluronic block copolymers (Pluronics) are produced on a commercial scale to enable wide range of novel applications from emulsification and colloidal stabilization as nonionic surfactants. While the Pluronic block copolymers offer the advantages of being readily available for such applications, it contains non-micellizable low molecular weight (MW) impurities that would interfere with the self-assembly and micellar packing of PEO-PPO-PEO triblock copolymers in aqueous solutions. The impacts of the low MW impurities will be discussed on the micellar packing of Pluronics F108 and F127 solutions, which form BCC and FCC. While as-received Pluronic samples typically contain about 20 wt.% low MW impurities, we were able to reduce the impurity level to less than 2 wt.% using our large scale purification technique. Comparative studies on small angle x-ray scattering (SAXS) experiments on as-received and purified Pluronics solutions revealed that the contents of triblock copolymers in solutions essentially governs the inter-micellar distance of Pluronic cubic structures. A universal relationship between triblock copolymer concentration and SAXS-based domain spacing has been finally discussed. Funding from Agency for Defense Development, Korea.

Coulomb Impurity Potential RbCl Quantum Pseudodot Qubit

NASA Astrophysics Data System (ADS)

Ma, Xin-Jun; Qi, Bin; Xiao, Jing-Lin

2015-08-01

By employing a variational method of Pekar type, we study the eigenenergies and the corresponding eigenfunctions of the ground and the first-excited states of an electron strongly coupled to electron-LO in a RbCl quantum pseudodot (QPD) with a hydrogen-like impurity at the center. This QPD system may be used as a two-level quantum qubit. The expressions of electron's probability density versus time and the coordinates, and the oscillating period versus the Coulombic impurity potential and the polaron radius have been derived. The investigated results indicate ① that the probability density of the electron oscillates in the QPD with a certain oscillating period of , ② that due to the presence of the asymmetrical potential in the z direction of the RbCl QPD, the electron probability density shows double-peak configuration, whereas there is only one peak if the confinement is a two-dimensional symmetric structure in the xy plane of the QPD, ③ that the oscillation period is a decreasing function of the Coulombic impurity potential, whereas it is an increasing one of the polaron radius.

Fluorescence metrology used for analytics of high-quality optical materials

NASA Astrophysics Data System (ADS)

Engel, Axel; Haspel, Rainer; Rupertus, Volker

2004-09-01

Optical, glass ceramics and crystals are used for various specialized applications in telecommunication, biomedical, optical, and micro lithography technology. In order to qualify and control the material quality during the research and production processes several specialized ultra trace analytisis methods have to be appliedcs Schott Glas is applied. One focus of our the activities is the determination of impurities ranging in the sub ppb-regime, because such kind of impurity level is required e.g. for pure materials used for microlithography for example. Common analytical techniques for these impurity levels areSuch impurities are determined using analytical methods like LA ICP-MS and or Neutron Activation Analysis for example. On the other hand direct and non-destructive optical analysistic becomes is attractive because it visualizes the requirement of the optical applications additionally. Typical eExamples are absorption and laser resistivity measurements of optical material with optical methods like precision spectral photometers and or in-situ transmission measurements by means ofusing lamps and or UV lasers. Analytical methods have the drawback that they are time consuming and rather expensive, whereas the sensitivity for the absorption method will not be sufficient to characterize the future needs (coefficient much below 10-3 cm-1). For a non-destructive qualification for the current and future quality requirements a Jobin Yvon FLUOROLOG 3.22 fluorescence spectrometery is employed to enable fast and precise qualification and analysis. The main advantage of this setup is the combination of highest sensitivity (more than one order of magnitude higher sensitivity than state of the art UV absorption spectroscopy), fast measurement and evaluation cycles (several minutes compared to several hours necessary for chemical analystics). An overview is given for spectral characteristics using specified standards, which are necessary to establish the analytical system. The elementary fluorescence and absorption of rare earth element impurities as well as crystal defects induced luminescence originated by impurities was investigated. Quantitative numbers are given for the relative quantum yield as well as for the excitation cross section for doped glass and calcium fluoride.

Effects of Density and Impurity on Edge Localized Modes in Tokamaks

NASA Astrophysics Data System (ADS)

Zhu, Ping

2017-10-01

Plasma density and impurity concentration are believed to be two of the key elements governing the edge tokamak plasma conditions. Optimal levels of plasma density and impurity concentration in the edge region have been searched for in order to achieve the desired fusion gain and divertor heat/particle load mitigation. However, how plasma density or impurity would affect the edge pedestal stability may have not been well known. Our recent MHD theory modeling and simulations using the NIMROD code have found novel effects of density and impurity on the dynamics of edge-localized modes (ELMs) in tokamaks. First, previous MHD analyses often predict merely a weak stabilizing effect of toroidal flow on ELMs in experimentally relevant regimes. We find that the stabilizing effects on the high- n ELMs from toroidal flow can be significantly enhanced with the increased edge plasma density. Here n denotes the toroidal mode number. Second, the stabilizing effects of the enhanced edge resistivity due to lithium-conditioning on the low- n ELMs in the high confinement (H-mode) discharges in NSTX have been identified. Linear stability analysis of the experimentally constrained equilibrium suggests that the change in the equilibrium plasma density and pressure profiles alone due to lithium-conditioning may not be sufficient for a complete suppression of the low- n ELMs. The enhanced resistivity due to the increased effective electric charge number Zeff after lithium-conditioning provides additional stabilization of the low- n ELMs. These new effects revealed in our theory analyses may help further understand recent ELM experiments and suggest new control schemes for ELM suppression and mitigation in future experiments. They may also pose additional constraints on the optimal levels of plasma density and impurity concentration in the edge region for H-mode tokamak operation. Supported by National Magnetic Confinement Fusion Science Program of China Grants 2014GB124002 and 2015GB101004, the 100 Talent Program of the Chinese Academy of Sciences, and U.S. Department of Energy Grants DE-FG02-86ER53218 and DE-FC02-08ER54975.

Quantitative determination of salbutamol sulfate impurities using achiral supercritical fluid chromatography.

PubMed

Dispas, Amandine; Desfontaine, Vincent; Andri, Bertyl; Lebrun, Pierre; Kotoni, Dorina; Clarke, Adrian; Guillarme, Davy; Hubert, Philippe

2017-02-05

In the last years, supercritical fluid chromatography has largely been acknowledged as a singular and performing technique in the field of separation sciences. Recent studies highlighted the interest of SFC for the quality control of pharmaceuticals, especially in the case of the determination of the active pharmaceutical ingredient (API). Nevertheless, quality control requires also the determination of impurities. The objectives of the present work were to (i) demonstrate the interest of SFC as a reference technique for the determination of impurities in salbutamol sulfate API and (ii) to propose an alternative to a reference HPLC method from the European Pharmacopeia (EP) involving ion-pairing reagent. Firstly, a screening was carried out to select the most adequate and selective stationary phase. Secondly, in the context of robust optimization strategy, the method was developed using design space methodology. The separation of salbutamol sulfate and related impurities was achieved in 7min, which is seven times faster than the LC-UV method proposed by European Pharmacopeia (total run time of 50min). Finally, full validation using accuracy profile approach was successfully achieved for the determination of impurities B, D, F and G in salbutamol sulfate raw material. The validated dosing range covered 50 to 150% of the targeted concentration (corresponding to 0.3% concentration level), LODs close to 0.5μg/mL were estimated. The SFC method proposed in this study could be presented as a suitable fast alternative to EP LC method for the quantitative determination of salbutamol impurities. Copyright © 2016 Elsevier B.V. All rights reserved.

Optical characterization of multi-scale morphologically complex heterogeneous media - Application to snow with soot impurities

NASA Astrophysics Data System (ADS)

Dai, Xiaoyu; Haussener, Sophia

2018-02-01

A multi-scale methodology for the radiative transfer analysis of heterogeneous media composed of morphologically-complex components on two distinct scales is presented. The methodology incorporates the exact morphology at the various scales and utilizes volume-averaging approaches with the corresponding effective properties to couple the scales. At the continuum level, the volume-averaged coupled radiative transfer equations are solved utilizing (i) effective radiative transport properties obtained by direct Monte Carlo simulations at the pore level, and (ii) averaged bulk material properties obtained at particle level by Lorenz-Mie theory or discrete dipole approximation calculations. This model is applied to a soot-contaminated snow layer, and is experimentally validated with reflectance measurements of such layers. A quantitative and decoupled understanding of the morphological effect on the radiative transport is achieved, and a significant influence of the dual-scale morphology on the macroscopic optical behavior is observed. Our results show that with a small amount of soot particles, of the order of 1ppb in volume fraction, the reduction in reflectance of a snow layer with large ice grains can reach up to 77% (at a wavelength of 0.3 μm). Soot impurities modeled as compact agglomerates yield 2-3% lower reduction of the reflectance in a thick show layer compared to snow with soot impurities modeled as chain-like agglomerates. Soot impurities modeled as equivalent spherical particles underestimate the reflectance reduction by 2-8%. This study implies that the morphology of the heterogeneities in a media significantly affects the macroscopic optical behavior and, specifically for the soot-contaminated snow, indicates the non-negligible role of soot on the absorption behavior of snow layers. It can be equally used in technical applications for the assessment and optimization of optical performance in multi-scale media.

Solvent hold tank sample results for MCU-16-1488-1493 (December 2016), MCU-17-86-88 (January 2017), and MCU-17-119-121 (February 2017): Quarterly Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fondeur, F. F.; Jones, D. H.

A trend summary of three Solvent Hold Tank (SHT) monthly samples; MCU-16-1488-1493 (December 2016), MCU-17-86-88 (January 2017), and MCU-17-119-121 (February 2017) are reported. Analyses indicate that the modifier (CS-7SB) and the extractant (MaxCalix) concentrations are at their nominal recommended levels (169,000 mg/L and 46,300 mg/L respectively). The suppressor (TiDG) level has decreased to a steady state level of 673 mg/L well above the minimum recommended level (479 mg/L). This analysis confirms the Isopar™ addition to the solvent in January 18, 2017. This analysis also indicates the solvent did not require further additions. Based on the current monthly sample, the levelsmore » of TiDG, Isopar™L, MaxCalix, and modifier are sufficient for continuing operation but are expected to decrease with time. Periodic characterization and trimming additions to the solvent are recommended. No impurities above the 1000 ppm level were found in this solvent by the Semi-Volatile Organic Analysis (SVOA). No impurities were observed in the Hydrogen Nuclear Magnetic Resonance (HNMR). Another impurity observed in the samples was mercury. Up to 38 ± 8 micrograms of mercury per mL of solvent was detected in these samples (the average of the CV-AA and XRF methods). The higher mercury concentration in the solvent (as determined in the last three monthly samples) is possibly due to the higher mercury concentration in Salt Batches 8 and 9 (Tank 49H) or mixing of previously undisturbed areas of high mercury concentration in Tank 49H. The gamma level (0.21E5 dpm/mL) measured in the February SHT sample was one order of magnitude lower than the gamma levels observed in the December and January SHT samples. The February gamma level is consistent with the solvent being idle (since January 10, 2017). The gamma levels observed in the December and January SHT samples were consistent with previous monthly measurements where the process operated normally. The laboratory will continue to monitor the quality of the solvent in particular for any new impurities or degradation of the solvent components.« less

Native hole trap in bulk GaAs and its association with the double-charge state of the arsenic antisite defect

NASA Technical Reports Server (NTRS)

Lagowski, J.; Lin, D. G.; Chen, T.-P.; Skowronski, M.; Gatos, H. C.

1985-01-01

A dominant hole trap has been identified in p-type bulk GaAs employing deep level transient and photocapacitance spectroscopies. The trap is present at a concentration up to about 4 x 10 to the 16th per cu cm, and it has two charge states with energies 0.54 + or - 0.02 and 0.77 + or - 0.02 eV above the top of the valence band (at 77 K). From the upper level the trap can be photoexcited to a persistent metastable state just as the dominant midgap level, EL2. Impurity analysis and the photoionization characteristics rule out association of the trap with impurities Fe, Cu, or Mn. Taking into consideration theoretical results, it appears most likely that the two charge states of the trap are the single and double donor levels of the arsenic antisite As(Ga) defect.

Influence of chemical composition of zirconium alloy E110 on embrittlement under LOCA conditions - Part 1: Oxidation kinetics and macrocharacteristics of structure and fracture

NASA Astrophysics Data System (ADS)

Nikulin, S. A.; Rozhnov, A. B.; Belov, V. A.; Li, E. V.; Glazkina, V. S.

2011-11-01

Exploratory investigations of the influence of alloying and impurity content in the E110 alloy cladding tubes on the behavior under conditions of Loss of Coolant Accidents (LOCA) has been performed. Three alloys of E110 type have been tested: E110 alloy of nominal composition Zr-1%Nb (E110), E110 alloy of modified composition Zr-1%Nb-0.12%Fe-0.13%O (E110M), E110 alloy of nominal composition Zr-1%Nb with reduced impurity content (E110G). Alloys E110 and E110M were manufactured on the electrolytic basis and alloy E110G was manufactured on the basis of zirconium sponge. The high temperature oxidation tests in steam ( T = 1100 °C, 18% of equivalent cladding reacted (ECR)) have been conducted, kinetics of oxidation was investigated. Quantitative research of structure and fracture macrocharacteristics was performed by means of optical and electron microscopy. The results received were compared with the residual ductility of specimens. The results of the investigation showed the existence of "breakaway oxidation" kinetics and white spalling oxide in E110 and E110M alloys while the specimen oxidation kinetics in E110G alloy was characterized by a parabolic law and specimens had a dense black oxide. Oxygen and iron alloying in the E110 alloy positively changed the macrocharacteristics of structure and fracture. However, in general, it did not improve the resistance to embrittlement in LOCA conditions apparently because of a strong impurity influence caused by electrolytic process of zirconium production.

Potential flue gas impurities in carbon dioxide streams separated from coal-fired power plants.

PubMed

Lee, Joo-Youp; Keener, Tim C; Yang, Y Jeffery

2009-06-01

For geological sequestration of carbon dioxide (CO2) separated from pulverized coal combustion flue gas, it is necessary to adequately evaluate the potential impacts of flue gas impurities on groundwater aquifers in the case of the CO2 leakage from its storage sites. This study estimated the flue gas impurities to be included in the CO2 stream separated from a CO2 control unit for a different combination of air pollution control devices and different flue gas compositions. Specifically, the levels of acid gases and mercury vapor were estimated for the monoethanolamine (MEA)-based absorption process on the basis of published performance parameters of existing systems. Among the flue gas constituents considered, sulfur dioxide (SO2) is known to have the most adverse impact on MEA absorption. When a flue gas contains 3000 parts per million by volume (ppmv) SO2 and a wet flue gas desulfurization system achieves its 95% removal, approximately 2400 parts per million by weight (ppmw) SO2 could be included in the separated CO2 stream. In addition, the estimated concentration level was reduced to as low as 135 ppmw for the SO2 of less than 10 ppmv in the flue gas entering the MEA unit. Furthermore, heat-stable salt formation could further reduce the SO2 concentration below 40 ppmw in the separated CO2 stream. In this study, it is realized that the formation rates of heat-stable salts in MEA solution are not readily available in the literature and are critical to estimating the levels and compositions of flue gas impurities in sequestered CO2 streams. In addition to SO2, mercury, and other impurities in separated CO2 streams could vary depending on pollutant removal at the power plants and impose potential impacts on groundwater. Such a variation and related process control in the upstream management of carbon separation have implications for groundwater protection at carbon sequestration sites and warrant necessary considerations in overall sequestration planning, engineering, and management.

Study of Z scaling of runaway electron plateau final loss energy deposition into wall of DIII-D

DOE PAGES

Hollmann, Eric M.; Commaux, Nicolas; Eidietis, Nicholas; ...

2017-06-12

Here, controlled runaway electron (RE) plateau-wall strikes with different initial impurity levels are used to study the effect of background plasma ion charge Z (resistivity) on RE-­wall loss dynamics. It is found that Joule heating (magnetic to kinetic energy conversion) during the final loss does not go up monotonically with increasing Z, but peaks at intermediate Z ~ 6. Joule heating and overall time scales of the RE final loss are found to be reasonably well-described by a basic 0D coupled-circuit model, with only the loss time as a free parameter. This loss time is found to be fairly wellmore » correlated with the avalanche time, possibly suggesting that the RE final loss rate is limited by the avalanche rate. First attempts at measuring total energy deposition to the vessel walls by REs during the final loss are made. At higher plasma impurity levels Z > 5, energy deposition to the wall appears be consistent with modeling, at least within the large uncertainties of the measurement. At low impurity levels Z < 5, however, local energy deposition appears around 5-­20× less than expected, suggesting that the RE energy dissipation at low Z is not fully understood.« less

Study of Z scaling of runaway electron plateau final loss energy deposition into wall of DIII-D

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hollmann, Eric M.; Commaux, Nicolas; Eidietis, Nicholas

Here, controlled runaway electron (RE) plateau-wall strikes with different initial impurity levels are used to study the effect of background plasma ion charge Z (resistivity) on RE-­wall loss dynamics. It is found that Joule heating (magnetic to kinetic energy conversion) during the final loss does not go up monotonically with increasing Z, but peaks at intermediate Z ~ 6. Joule heating and overall time scales of the RE final loss are found to be reasonably well-described by a basic 0D coupled-circuit model, with only the loss time as a free parameter. This loss time is found to be fairly wellmore » correlated with the avalanche time, possibly suggesting that the RE final loss rate is limited by the avalanche rate. First attempts at measuring total energy deposition to the vessel walls by REs during the final loss are made. At higher plasma impurity levels Z > 5, energy deposition to the wall appears be consistent with modeling, at least within the large uncertainties of the measurement. At low impurity levels Z < 5, however, local energy deposition appears around 5-­20× less than expected, suggesting that the RE energy dissipation at low Z is not fully understood.« less

Volcanogenic Sulfur on Earth and Io: Composition and Spectroscopy

USGS Publications Warehouse

Kargel, J.S.; Delmelle, P.; Nash, D.B.

1999-01-01

The causes of Io's variegated surface, especially the roles of sulfur, and the geochemical history of sulfur compounds on Io are not well understood. Suspecting that minor impurities in sulfur might be important, we have investigated the major and trace element chemistry and spectroscopic reflectance of natural sulfur from a variety of terrestrial volcanic-hydrothermal environments. Evidence suggests that Io may be substantially coated with impure sulfur. On Earth, a few tenths of a percent to a few percent of chalcophile trace elements (e.g., As and Se) comonly occur in sulfur and appear to stabilize material of yellow, brown, orange, and red hues, which may persist even at low temperatures. Percentage levels of chalcophile impurities are reasonably expected to occur on Io in vapor sublimate deposits and flows derived from such deposits. Such impurities join a host of other mechanisms that might explain Io's reds and yellows. Two-tenths to two percent opaque crystalline impurities, particularly pyrite (FeS2), commonly produces green, gray, and black volcanic sulfur on Earth and might explain areas of Io having deposits of these colors. Pyrite produces a broad absorption near 1 ??m that gradually diminishes out to 1.6 ??m - similar but not identical to the spectrum of Io seen in Galileo NIMS data. Percentage amounts of carbonaceous impurities and tens of percent SiO2 (as silicates) also strongly affect the spectral properties of Earth's sulfur. Io's broad absorption between 0.52 and 0.64 ??m remains unexplained by these data but could be due to sodium sulfides, as suggested previously by others, or to As, Se, or other impurities. These impurities and others, such as P and Cl (which could exist on Io's surface in amounts over 1% that of sulfur), greatly alter the molecular structure of molten and solid sulfur. Minor impurities could impact Io's geology, such as the morphology of sulfur lava flows and the ability of sulfur to sustain high relief. We have not found any natural sulfur containing significant Na beyond that attributable to silicate inclusions. In sum, the unique physical-chemical properties of S-rich systems and the strong affinity of certain elements for S may have broad implications for the appearance, spectroscopic interpretation, and geologic processes of Io. Identification of impurities in sulfur may be helpful in tracing the geochemical evolution of surface deposits on Io. Perhaps foretelling of new areas of investigation, Cl has recently been reported in the Io torus (M. Kueppers and N. M. Schneider 1999, Eos Trans.80, 5207), suggesting the presence on Io of either salts, such as halite, or sulfur chlorides. Further evidence of minor iogenic impurities should be sought in Io's neutral cloud and plasma torus as well as in further scrutiny of Io's reflectance spectra. ?? 1999 Academic Press.

Profiling extractable and leachable inorganic impurities in ophthalmic drug containers by ICP-MS.

PubMed

Solomon, Paige; Nelson, Jenny

2018-03-01

In this study, we investigated the elemental impurities present in the plastic material of ophthalmic eye drop bottles using inductively coupled plasma-mass spectrometry (ICP-MS). Metallic contaminations, especially localized within the small cavity of the eye, can significantly perturb the ocular metallome. The concern is two-fold: first certain elements, for example heavy metals, can be toxic to humans at even trace levels, and second, these contaminations can have adverse reactions with other medicines or enzymatic processes in the eye. The implication of redox-active metals in cataract formation is one such biological consequence. The analysis demonstrated the effect of aggressive storage and transportation conditions on elemental extractable and leachable contamination, and posits that release of these elemental impurities can disrupt metallome equilibrium in the ocular compartment, leading to toxicity and disease.

Hole-mediated stabilization of cubic GaN.

PubMed

Dalpian, Gustavo M; Wei, Su-Huai

2004-11-19

We propose here a new approach to stabilize the cubic zinc-blende (ZB) phase by incorporation of impurities into a compound that has a hexagonal wurtzite (WZ) ground state. For GaN, we suggest that this can be achieved by adding 3d acceptors such as Zn, Mn, or Cu because the p-d repulsion between the 3d impurity levels and the valence band maximum is larger in the ZB phase than in the WZ phase. This makes the top of the valence states of the ZB structure higher than that of the WZ structure. As holes are created at the top of the valence states by the impurities, it will cost less energy for the holes to be created in the ZB structure, thus stabilizing this phase. Our first-principles total energy calculations confirm this novel idea.

A Robust Static Headspace GC-FID Method to Detect and Quantify Formaldehyde Impurity in Pharmaceutical Excipients

PubMed Central

Al-Khayat, Mohammad Ammar; Karabet, Francois; Al-Mardini, Mohammad Amer

2018-01-01

Formaldehyde is a highly reactive impurity that can be found in many pharmaceutical excipients. Trace levels of this impurity may affect drug product stability, safety, efficacy, and performance. A static headspace gas chromatographic method was developed and validated to determine formaldehyde in pharmaceutical excipients after an effective derivatization procedure using acidified ethanol. Diethoxymethane, the derivative of formaldehyde, was then directly analyzed by GC-FID. Despite the simplicity of the developed method, however, it is characterized by its specificity, accuracy, and precision. The limits of detection and quantification of formaldehyde in the samples were of 2.44 and 8.12 µg/g, respectively. This method is characterized by using simple and economic GC-FID technique instead of MS detection, and it is successfully used to analyze formaldehyde in commonly used pharmaceutical excipients. PMID:29686930

Hydrogenic impurity bound polaron in an anisotropic quantum dot

NASA Astrophysics Data System (ADS)

Chen, Shi-Hua

2018-01-01

The effect of the electron-phonon interaction on an electron bound to a hydrogenic impurity in a three-dimensional (3D) anisotropic quantum dot (QD) is studied theoretically. We use the Landau-Pekar variational approach to calculate the binding energy of ground state (GS) and first-excited state (ES) with considering electron-phonon interaction. The expressions of the GS and ES energies under investigation depict a rich variety of dependent relationship with the variational parameters in three different limiting cases. Numerical calculations were performed for ZnSe QDs with different confinement lengths in the xy-plane and the z-direction, respectively. It is illustrated that binding energies of impurity polarons corresponding to each level are larger in small QDs. Furthermore, the contribution to binding energy from phonon is about 15% of the total binding energy.

Effect of ambient oxygen on the photoluminescence of sol-gel-derived nanocrystalline ZrO2:Eu,Nb

NASA Astrophysics Data System (ADS)

Puust, Laurits; Kiisk, Valter; Eltermann, Marko; Mändar, Hugo; Saar, Rando; Lange, Sven; Sildos, Ilmo; Dolgov, Leonid; Matisen, Leonard; Jaaniso, Raivo

2017-06-01

The development of inorganic nanophosphors is an active research field due to many applications, including optical gas sensing materials. We found a systematic dependence of the photoluminescence (PL) of europium (Eu3+) impurity ions in zirconia (ZrO2) nanocrystals on the ambient oxygen concentration in a O2/N2 mixture at normal pressure. Europium-doped ZrO2 powders were synthesized via a sol-gel route. Heat-treatment at 1200 °C resulted in a well-developed monoclinic phase (XRD crystallite size of ~50 nm) and an intense PL of Eu3+ ions residing in the dominant phase (Eu3+ was excited directly at 395 or 464 nm). Co-doping with niobium resulted in a narrowing of the PL emission lines. Only Nb5+ was detected by XPS and is believed to charge-compensate Eu3+ activators throughout the material leading to a more regular crystal lattice. At room temperature, the exposure to oxygen suppressed the Eu3+ fluorescence, whereas, at elevated temperatures (300 °C), the effect was reversed. At 300 °C and under a focused continuous laser beam, a substantial PL response (>50%) was achieved when switching 100% of N2 for 100% of O2. PL decay kinetics clearly showed that at 300 °C fluorescence quenching centers were induced within the material by oxygen desorption. The relatively fast (<5 min) and sub-linear PL response to the changes of oxygen concentration shows that ZrO2:Eu,Nb is a promising PL-based oxygen sensing material over a wide-range of oxygen pressures.

Hexagonal boron nitride neutron detectors with high detection efficiencies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maity, A.; Grenadier, S. J.; Li, J.

Here, neutron detectors fabricated from 10B enriched hexagonal boron nitride (h- 10BN or h-BN) epilayers have demonstrated the highest thermal neutron detection efficiency among solid-state neutron detectors to date at about 53%. In this work, photoconductive-like vertical detectors with a detection area of 1 × 1 mm 2 were fabricated from 50 μm thick free-standing h-BN epilayers using Ni/Au and Ti/Al bilayers as ohmic contacts. Leakage currents, mobility-lifetime (μτ) products under UV photoexcitation, and neutron detection efficiencies have been measured for a total of 16 different device configurations. The results have unambiguously identified that detectors incorporating the Ni/Au bilayer onmore » both surfaces as ohmic contacts and using the negatively biased top surface for neutron irradiation are the most desired device configurations. It was noted that high growth temperatures of h- 10BN epilayers on sapphire substrates tend to yield a higher concentration of oxygen impurities near the bottom surface, leading to a better device performance by the chosen top surface for irradiation than by the bottom. Preferential scattering of oxygen donors tends to reduce the mobility of holes more than that of electrons, making the biasing scheme with the ability of rapidly extracting holes at the irradiated surface while leaving the electrons to travel a large average distance inside the detector at a preferred choice. When measured against a calibrated 6LiF filled micro-structured semiconductor neutron detector, it was shown that the optimized configuration has pushed the detection efficiency of h-BN neutron detectors to 58%. These detailed studies also provided a better understanding of growth-mediated impurities in h-BN epilayers and their effects on the charge collection and neutron detection efficiencies.« less

Hexagonal boron nitride neutron detectors with high detection efficiencies

NASA Astrophysics Data System (ADS)

Maity, A.; Grenadier, S. J.; Li, J.; Lin, J. Y.; Jiang, H. X.

2018-01-01

Neutron detectors fabricated from 10B enriched hexagonal boron nitride (h-10BN or h-BN) epilayers have demonstrated the highest thermal neutron detection efficiency among solid-state neutron detectors to date at about 53%. In this work, photoconductive-like vertical detectors with a detection area of 1 × 1 mm2 were fabricated from 50 μm thick free-standing h-BN epilayers using Ni/Au and Ti/Al bilayers as ohmic contacts. Leakage currents, mobility-lifetime (μτ) products under UV photoexcitation, and neutron detection efficiencies have been measured for a total of 16 different device configurations. The results have unambiguously identified that detectors incorporating the Ni/Au bilayer on both surfaces as ohmic contacts and using the negatively biased top surface for neutron irradiation are the most desired device configurations. It was noted that high growth temperatures of h-10BN epilayers on sapphire substrates tend to yield a higher concentration of oxygen impurities near the bottom surface, leading to a better device performance by the chosen top surface for irradiation than by the bottom. Preferential scattering of oxygen donors tends to reduce the mobility of holes more than that of electrons, making the biasing scheme with the ability of rapidly extracting holes at the irradiated surface while leaving the electrons to travel a large average distance inside the detector at a preferred choice. When measured against a calibrated 6LiF filled micro-structured semiconductor neutron detector, it was shown that the optimized configuration has pushed the detection efficiency of h-BN neutron detectors to 58%. These detailed studies also provided a better understanding of growth-mediated impurities in h-BN epilayers and their effects on the charge collection and neutron detection efficiencies.

Origin and effective reduction of inversion domains in aluminum nitride grown by a sublimation method

NASA Astrophysics Data System (ADS)

Shigetoh, Keisuke; Horibuchi, Kayo; Nakamura, Daisuke

2017-11-01

Owing to the large differences in the chemical properties between Al and N polarities in aluminum nitride (AlN), the choice of the polar direction for crystal growth strongly affects not only the quality but also the shape (facet formation) of the grown crystal. In particular, N-polar (0 0 0 -1) has been considered to be a more preferable direction than Al-polar (0 0 0 1) for sublimation growth because compared to Al-polar (0 0 0 1), N-polar (0 0 0 -1) exhibits better stability at high growth rate (high supersaturation) conditions and enables easier lateral enlargement of the crystal. However, some critical growth conditions induce polarity inversion and hinder stable N-polar growth. Furthermore, the origin of the polarity inversion in AlN growth by the sublimation method is still unclear. To ensure stable N-polar growth without polarity inversion, the formation mechanism of the inversion domain during AlN sublimation growth must be elucidated. Therefore, herein, we demonstrate homoepitaxial growth on an N-polar seed and carefully investigate the obtained crystal that shows polarity inversion. Annular bright-field scanning transmission electron microscopy reveals that polarity is completely converted to the Al polarity via the formation of a 30 nm thick mixed polar layer (MPL) just above the seed. Moreover, three-dimensional atom probe tomography shows the segregation of the oxygen impurities in the MPL with a high concentration of about 3 atom%. Finally, by avoiding the incorporation of oxygen impurity into the crystal at the initial stage of the growth, we demonstrate an effective reduction (seven orders of magnitude) of the inversion domain boundary formation.

Hexagonal boron nitride neutron detectors with high detection efficiencies

DOE PAGES

Maity, A.; Grenadier, S. J.; Li, J.; ...

2018-01-23

Here, neutron detectors fabricated from 10B enriched hexagonal boron nitride (h- 10BN or h-BN) epilayers have demonstrated the highest thermal neutron detection efficiency among solid-state neutron detectors to date at about 53%. In this work, photoconductive-like vertical detectors with a detection area of 1 × 1 mm 2 were fabricated from 50 μm thick free-standing h-BN epilayers using Ni/Au and Ti/Al bilayers as ohmic contacts. Leakage currents, mobility-lifetime (μτ) products under UV photoexcitation, and neutron detection efficiencies have been measured for a total of 16 different device configurations. The results have unambiguously identified that detectors incorporating the Ni/Au bilayer onmore » both surfaces as ohmic contacts and using the negatively biased top surface for neutron irradiation are the most desired device configurations. It was noted that high growth temperatures of h- 10BN epilayers on sapphire substrates tend to yield a higher concentration of oxygen impurities near the bottom surface, leading to a better device performance by the chosen top surface for irradiation than by the bottom. Preferential scattering of oxygen donors tends to reduce the mobility of holes more than that of electrons, making the biasing scheme with the ability of rapidly extracting holes at the irradiated surface while leaving the electrons to travel a large average distance inside the detector at a preferred choice. When measured against a calibrated 6LiF filled micro-structured semiconductor neutron detector, it was shown that the optimized configuration has pushed the detection efficiency of h-BN neutron detectors to 58%. These detailed studies also provided a better understanding of growth-mediated impurities in h-BN epilayers and their effects on the charge collection and neutron detection efficiencies.« less

Improved in silico prediction of carcinogenic potency (TD50) and the risk specific dose (RSD) adjusted Threshold of Toxicological Concern (TTC) for genotoxic chemicals and pharmaceutical impurities.

PubMed

Contrera, Joseph F

2011-02-01

The Threshold of Toxicological Concern (TTC) is a level of exposure to a genotoxic impurity that is considered to represent a negligible risk to humans. The TTC was derived from the results of rodent carcinogenicity TD50 values that are a measure of carcinogenic potency. The TTC currently sets a default limit of 1.5 μg/day in food contact substances and pharmaceuticals for all genotoxic impurities without carcinogenicity data. Bercu et al. (2010) used the QSAR predicted TD50 to calculate a risk specific dose (RSD) which is a carcinogenic potency adjusted TTC for genotoxic impurities. This promising approach is currently limited by the software used, a combination of MC4PC (www.multicase.com) and a Lilly Inc. in-house software (VISDOM) that is not available to the public. In this report the TD50 and RSD were predicted using a commercially available software, SciQSAR (formally MDL-QSAR, www.scimatics.com) employing the same TD50 training data set and external validation test set that was used by Bercu et al. (2010). The results demonstrate the general applicability of QSAR predicted TD50 values to determine the RSDs for genotoxic impurities and the improved performance of SciQSAR for predicting TD50 values. Copyright © 2010 Elsevier Inc. All rights reserved.

Characterization and performance of a field aligned ion cyclotron range of frequency antenna in Alcator C-Mod

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wukitch, S. J.; Garrett, M. L.; Ochoukov, R.

Ion cyclotron range of frequency (ICRF) heating is expected to provide auxiliary heating for ITER and future fusion reactors where high Z metallic plasma facing components (PFCs) are being considered. Impurity contamination linked to ICRF antenna operation remains a major challenge particularly for devices with high Z metallic PFCs. Here, we report on an experimental investigation to test whether a field aligned (FA) antenna can reduce impurity contamination and impurity sources. We compare the modification of the scrape of layer (SOL) plasma potential of the FA antenna to a conventional, toroidally aligned (TA) antenna, in order to explore the underlyingmore » physics governing impurity contamination linked to ICRF heating. The FA antenna is a 4-strap ICRF antenna where the current straps and antenna enclosure sides are perpendicular to the total magnetic field while the Faraday screen rods are parallel to the total magnetic field. In principle, alignment with respect to the total magnetic field minimizes integrated E|| (electric field along a magnetic field line) via symmetry. A finite element method RF antenna model coupled to a cold plasma model verifies that the integrated E|| should be reduced for all antenna phases. Monopole phasing in particular is expected to have the lowest integrated E||. Consistent with expectations, we observed that the impurity contamination and impurity source at the FA antenna are reduced compared to the TA antenna. In both L and H-mode discharges, the radiated power is 20%–30% lower for a FA-antenna heated discharge than a discharge heated with the TA-antennas. However, inconsistent with expectations, we observe RF induced plasma potentials (via gas-puff imaging and emissive probes to be nearly identical for FA and TA antennas when operated in dipole phasing). Moreover, the highest levels of RF-induced plasma potentials are observed using monopole phasing with the FA antenna. Thus, while impurity contamination and sources are indeed reduced with the FA antenna configuration, the mechanism determining the SOL plasma potential in the presence of ICRF and its impact on impurity contamination and sources remains to be understood.« less

Nitrogen and silicon defect incorporation during homoepitaxial CVD diamond growth on (111) surfaces

DOE PAGES

Moore, Samuel L.; Vohra, Yogesh K.

2015-01-01

Chemical Vapor Deposited (CVD) diamond growth on (111)-diamond surfaces has received increased attention lately because of the use of N-V related centers in quantum computing as well as application of these defect centers in sensing nano-Tesla strength magnetic fields. We have carried out a detailed study of homoepitaxial diamond deposition on (111)-single crystal diamond (SCD) surfaces using a 1.2 kW microwave plasma CVD (MPCVD) system employing methane/hydrogen/nitrogen/oxygen gas phase chemistry. We have utilized Type Ib (111)-oriented single crystal diamonds as seed crystals in our study. The homoepitaxially grown diamond films were analyzed by Raman spectroscopy, Photoluminescence Spectroscopy (PL), X-ray Photoelectronmore » Spectroscopy (XPS), Scanning Electron Microscopy (SEM) and Atomic Force Microscopy (AFM). The nitrogen concentration in the plasma was carefully varied between 0 and 1500 ppm while a ppm level of silicon impurity is present in the plasma from the quartz bell jar. The concentration of N-V defect centers with PL zero phonon lines (ZPL) at 575nm and 637nm and the Si-defect center with a ZPL at 737nm were experimentally detected from a variation in CVD growth conditions and were quantitatively studied. As a result, altering nitrogen and oxygen concentration in the plasma was observed to directly affect N-V and Si-defect incorporation into the (111)-oriented diamond lattice and these findings are presented.« less

Multifunctional Gadolinium-Doped Mesoporous TiO2 Nanobeads: Photoluminescence, Enhanced Spin Relaxation, and Reactive Oxygen Species Photogeneration, Beneficial for Cancer Diagnosis and Treatment.

PubMed

Imani, Roghayeh; Dillert, Ralf; Bahnemann, Detlef W; Pazoki, Meysam; Apih, Tomaž; Kononenko, Veno; Repar, Neža; Kralj-Iglič, Veronika; Boschloo, Gerrit; Drobne, Damjana; Edvinsson, Tomas; Iglič, Aleš

2017-05-01

Materials with controllable multifunctional abilities for optical imaging (OI) and magnetic resonant imaging (MRI) that also can be used in photodynamic therapy are very interesting for future applications. Mesoporous TiO 2 sub-micrometer particles are doped with gadolinium to improve photoluminescence functionality and spin relaxation for MRI, with the added benefit of enhanced generation of reactive oxygen species (ROS). The Gd-doped TiO 2 exhibits red emission at 637 nm that is beneficial for OI and significantly improves MRI relaxation times, with a beneficial decrease in spin-lattice and spin-spin relaxation times. Density functional theory calculations show that Gd 3+ ions introduce impurity energy levels inside the bandgap of anatase TiO 2 , and also create dipoles that are beneficial for charge separation and decreased electron-hole recombination in the doped lattice. The Gd-doped TiO 2 nanobeads (NBs) show enhanced ability for ROS monitored via • OH radical photogeneration, in comparison with undoped TiO 2 nanobeads and TiO 2 P25, for Gd-doping up to 10%. Cellular internalization and biocompatibility of TiO 2 @xGd NBs are tested in vitro on MG-63 human osteosarcoma cells, showing full biocompatibility. After photoactivation of the particles, anticancer trace by means of ROS photogeneration is observed just after 3 min irradiation. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.