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At least 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Comparing the Purity of Rolled versus Evaporated Lithium Metal Films Using X-ray Microtomography

Here, we present a comparison of lithium metal films produced via rolling and thermal evaporation using synchrotron hard X-ray microtomography. In past studies of rolled lithium metal foils, a large number of C, O, and N impurities were found and identified as the key cause for failure in lithium metal cells. In this comparison, the X-ray tomography data show that the evaporated lithium metal films have an average impurity concentration of 19 particles/mm3 in comparison to 1350 particles/mm3 in the rolled lithium metal. An analysis of the inner substrate/lithium interface and outer lithium surface of the thermally evaporated film shows a much greater concentration of impurities at these interfaces, further emphasizing the importance of interface engineering in producing high-quality lithium metal batteries. Furthermore, we show that, if surface contamination can be avoided, it is possible to obtain lithium films with no impurities detectable by synchrotron hard X-ray tomography.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Isotope mass and charge effects in tokamak plasmas

The effect of primary ion species of differing charge and mass - specifically, deuterium, hydrogen, and helium - on instabilities and transport is studied in DIII-D plasmas through gyrokinetic simulations with gyro [J. Candy and E. Belli, General Atomics Technical Report No. GA-A26818, 2010]. In linear simulations under imposed similarity of the profiles, there is an isomorphism between the linear growth rates of hydrogen isotopes, but the growth rates are higher for Z > 1 main ions due to the appearance of the charge in the Poisson equation. On ion scales the most significant effect of the different electron-to-ion mass ratio appears through collisions stabilizing trapped electron modes. In nonlinear simulations, significant favorable deviations from pure gyro-Bohm scaling are found due to electron-to-ion mass ratio effects and collisions. The presence of any non-trace impurity species cannot be neglected in a comprehensive simulation of the transport; including carbon impurity in the simulations caused a dramatic reduction of energy fluxes. The transport in the analyzed deuterium and helium discharges could be well reproduced in gyrokinetic and gyrofluid simulations while the significant hydrogen discrepancy is the subject of ongoing investigation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Theory of collisional electron spectroscopy for gas analysis

We develop an analytical model for a proposed method of gas analysis. The method is based on collisional electron spectroscopy, where a limited number of electron scatterings on gas molecules inside the analyzer is permitted. The proposed method can be used to identify impurity species in a main gas from the resulted energy spectra of photoelectrons collected by the cathode. The photoelectrons are produced by vacuum ultraviolet-ionization of impurity species. Physical processes are explored in the case of detecting impurities in atmospheric air. The electron velocity distribution function inside the detector is derived. It is shown that the voltage dependence of the second derivative of the cathode current with respect to the applied cathode voltage can provide electron energy spectrum and subsequent identification of the impurity species.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Bragg x-ray survey spectrometer for ITER

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.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

Plasma confinement regimes and collective modes characterizing them

A unified theory is presented for the modes that are excited at the edge of the plasma column and are important signatures of the advanced confinement regimes into which magnetically confined plasmas can be driven. In particular, the so-called EDA H-Regime, the Elmy H-Regime, and the I-Regime are considered. The modes that are identified theoretically have characteristics that are consistent with or have anticipated those of the modes observed experimentally for each of the investigated regimes. The phase velocities, the produced transport processes, the frequencies, the wavelengths, and the consistency with the direction of spontaneous rotation are the factors considered for comparison with the relevant experiments. The quasi-coherent mode [I. Cziegler, Ph.D. dissertation, Massachusetts Institute of Technology, Cambridge, MA, 2011] that is present in the EDA H-Regime has a phase velocity in the direction of the ion diamagnetic velocity in the plasma reference frame. Consequently, this is identified as a ballooning mode near finite Larmor radius marginal stability involving the effects of transverse ion viscosity and other dissipative effects. In this regime, impurities are driven outward by the combined effects of the local temperature gradients of the impurities and their thermal conductivity, while in the Elmy H-Regime impurities are driven toward the center of the plasma column. In the I-Regimes, the excited 'Heavy Particle' modes [B. Coppi and T. Zhou, Phys. Plasmas 19, 012302 (2012); Phys. Lett. A 375, 2916 (2011)] are not of the ballooning kind and are shown to expel the impurities toward the plasma edge in the presence of significant fluctuations. These modes can have a finite frequency of oscillation with a phase velocity in the direction of the electron diamagnetic velocity or they can be nearly purely growing, explaining why there are I-Regimes where fluctuations are not observed. Instead, the modes considered for the Elmy H-Regime are of the ballooning kind. They are driven by the combined effects of the plasma pressure gradient and the magnetic field curvature, are close to conditions under which the acquired growth rates are proportional to half power of the relevant dissipation parameters, involve the effects of finite magnetic diffusivity and finite electron thermal conductivity, and can have phase velocities in either direction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Toroidal rotation of multiple species of ions in tokamak plasma driven by lower-hybrid-waves

A numerical simulation is carried out to investigate the toroidal rotation of multiple species of ions and the radial electric field in a tokamak plasma driven by the lower-hybrid-wave (LHW). The theoretical model is based on the neoclassical transport theory associated with the anomalous transport model. Three species of ions (primary ion and two species of impurity ions) are taken into consideration. The predicted toroidal velocity of the trace impurities during the LHW injection agrees reasonably well with the experimental observation. It is shown that the toroidal rotation velocities of the trace impurity ions and the primary ions are close, therefore the trace impurity ions are representative of the primary ions in the toroidal rotation driven by the LHW.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Non-Kondo zero-bias anomaly in disordered quantum wires

We investigated the behavior of the zero-bias anomaly in quantum wires that were embedded with impurities. The linear conductance G can exhibit cusp features that evolve with the positions of the impurities, and these features can be continuously changed using a combination of spit-gate and top-gate voltages. ZBA is observed regardless of the presence of impurity. Kondo model is inadequate for describing the behaviors of both G and ZBA. Despite the presence of impurity scattering, various ZBA behaviors that resemble those reported in clean quantum wires can be observed. Our results suggest that ZBA is an intrinsic phenomenon in a quantum wire, and its temperature and magnetic field dependence does not pertain to the Kondo correlations in quantum dot.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

First principles DFT study of ferromagnetism in SnO{sub 2} induced by doped group 1A and 2A non-magnetic elements X (X=Li, Na, K, Be, Mg, Ca)

Transition metal - free - ferromagnetism in diluted magnetic semiconductors (DMS) is of much current interest in the search for more efficient DMS materials for spintronic applications. Here, we report the results of our first principles density functional theory (DFT) study on impurity - induced ferromagnetism in non-magnetic SnO{sub 2} by a non-magnetic impurity. The impurities considered are sp-type of group 1A and 2A elements X (X = Li, Na, K, Be, Mg, Ca). Even a single atom of the group 1A elements makes the system magnetic, whereas for the group 2A elements Ca and Mg, a higher doping is required to induce ferromagnetism. For all the elements studied, the magnetic moment appears to increase with the doping concentration, at least at certain impurity separations, which is a positive indicator for practical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Kinetic neoclassical transport in the H-mode pedestal

Multi-species kinetic neoclassical transport through the QH-mode pedestal and scrape-off layer on DIII-D is calculated using XGC0, a 5D full-f particle-in-cell drift-kinetic solver with self-consistent neutral recycling and sheath potentials. Quantitative agreement between the flux-driven simulation and the experimental electron density, impurity density, and orthogonal measurements of impurity temperature and flow profiles is achieved by adding random-walk particle diffusion to the guiding-center drift motion. The radial electric field (E{sub r}) that maintains ambipolar transport across flux surfaces and to the wall is computed self-consistently on closed and open magnetic field lines and is in excellent agreement with experiment. The E{sub r} inside the separatrix is the unique solution that balances the outward flux of thermal tail deuterium ions against the outward neoclassical electron flux and inward pinch of impurity and colder deuterium ions. Particle transport in the pedestal is primarily due to anomalous transport, while the ion heat and momentum transport are primarily due to the neoclassical transport. The full-f treatment quantifies the non-Maxwellian energy distributions that describe a number of experimental observations in low-collisionallity pedestals on DIII-D, including intrinsic co-I{sub p} parallel flows in the pedestal, ion temperature anisotropy, and large impurity temperatures in the scrape-off layer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Intermixing at the absorber-buffer layer interface in thin-film solar cells: The electronic effects of point defects in Cu(In,Ga)(Se,S){sub 2} and Cu{sub 2}ZnSn(Se,S){sub 4} devices

We investigate point defects in the buffer layers CdS and ZnS that may arise from intermixing with Cu(In,Ga)(S,Se){sub 2} (CIGS) or Cu{sub 2}ZnSn(S,Se){sub 4} (CZTS) absorber layers in thin-film photovoltaics. Using hybrid functional calculations, we characterize the electrical and optical behavior of Cu, In, Ga, Se, Sn, Zn, Na, and K impurities in the buffer. We find that In and Ga substituted on the cation site act as shallow donors in CdS and tend to enhance the prevailing n-type conductivity at the interface facilitated by Cd incorporation in CIGS, whereas they are deep donors in ZnS and will be less effective dopants. Substitutional In and Ga can favorably form complexes with cation vacancies (A-centers) which may contribute to the “red kink” effect observed in some CIGS-based devices. For CZTS absorbers, we find that Zn and Sn defects substituting on the buffer cation site are electrically inactive in n-type buffers and will not supplement the donor doping at the interface as in CIGS/CdS or ZnS devices. Sn may also preferentially incorporate on the S site as a deep acceptor in n-type ZnS, which suggests possible concerns with absorber-related interfacial compensation in CZTS devices with ZnS-derived buffers. Cu, Na, and K impurities are found to all have the same qualitative behavior, most favorably acting as compensating acceptors when substituting on the cation site. Our results suggest one beneficial role of K and Na incorporation in CIGS or CZTS devices is the partial passivation of vacancy-related centers in CdS and ZnS buffers, rendering them less effective interfacial hole traps and recombination centers.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Interaction of ions, atoms, and small molecules with quantized vortex lines in superfluid {sup 4}He

The interaction of a number of impurities (H{sub 2}, Ag, Cu, Ag{sub 2}, Cu{sub 2}, Li, He{sub 3}{sup +}, He{sup *} ({sup 3}S), He{sub 2}{sup ∗} ({sup 3}Σ{sub u}), and e{sup −}) with quantized rectilinear vortex lines in superfluid {sup 4}He is calculated by using the Orsay-Trento density functional theory (DFT) method at 0 K. The Donnelly-Parks (DP) potential function binding ions to the vortex is combined with DFT data, yielding the impurity radius as well as the vortex line core parameter. The vortex core parameter at 0 K (0.74 Å) obtained either directly from the vortex line geometry or through the DP potential fitting is smaller than previously suggested but is compatible with the value obtained from re-analysis of the Rayfield-Reif experiment. All of the impurities have significantly higher binding energies to vortex lines below 1 K than the available thermal energy, where the thermally assisted escape process becomes exponentially negligible. Even at higher temperatures 1.5-2.0 K, the trapping times for larger metal clusters are sufficiently long that the previously observed metal nanowire assembly in superfluid helium can take place at vortex lines. The binding energy of the electron bubble is predicted to decrease as a function of both temperature and pressure, which allows adjusting the trap depth for either permanent trapping or to allow thermally assisted escape. Finally, a new scheme for determining the trapping of impurities on vortex lines by optical absorption spectroscopy is outlined and demonstrated for He{sup *}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo

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 (DFT) 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 O{sub 2}, ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy as 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.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Identification of rhenium donors and sulfur vacancy acceptors in layered MoS{sub 2} bulk samples

MoS{sub 2} monolayers, a two-dimensional (2D) direct semiconductor material with an energy gap of 1.9 eV, offer many opportunities to be explored in different electronic devices. Defects often play dominant roles in the electronic and optical properties of semiconductor devices. However, little experimental information about intrinsic and extrinsic defects or impurities is available for this 2D system, and even for macroscopic 3D samples for which MoS{sub 2} shows an indirect bandgap of 1.3 eV. In this work, we evaluate the nature of impurities with unpaired spins using electron paramagnetic resonance (EPR) in different geological macroscopic samples. Regarding the fact that monolayers are mostly obtained from natural crystals, we expect that the majority of impurities found in macroscopic samples are also randomly present in MoS{sub 2} monolayers. By EPR at low temperatures, rhenium donors and sulfur vacancy acceptors are identified as the main impurities in bulk MoS{sub 2} with a corresponding donor concentration of about 10{sup 8–12} defects/cm{sup 2} for MoS{sub 2} monolayer. Electrical transport experiments as a function of temperature are in good agreement with the EPR results, revealing a shallow donor state with an ionization energy of 89 meV and a concentration of 7 × 10{sup 15 }cm{sup −3}, which we attribute to rhenium, as well as a second deeper donor state with ionization energy of 241 meV with high concentration of 2 × 10{sup 19 }cm{sup −3} and net acceptor concentration of 5 × 10{sup 18 }cm{sup −3} related to sulfur vacancies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Localized divertor leakage measurements using isotopic tungsten sources during edge-localized mode-y H-mode discharges on DIII-D

Experiments carried out on DIII-D using a novel setup of isotopic tungsten (W) sources in the outer divertor have characterized how the W leakage from this region depends on both the exact source location and edge-localized mode (ELM) behavior. The sources are toroidally-symmetric and poloidally-localized to two regions: (1) the outer strike point (OSP) with natural abundance of W isotopes; and (2) the far-target with highly-enriched 182 W isotopes. With the use of a dual-faced collector probe (CP) in the main scrape-off layer (SOL) near the outside midplane and source-rate spectroscopy, a proxy for divertor impurity leakage is developed herein. Using this proxy, it is found that for the OSP W location, there is a nearly linear increase of leakage with the power across the separatrix ( ), which is consistent with the effect of an increased upstream ion temperature parallel gradient force in the near-SOL; trends in the pedestal density and collisionality are also seen. Conversely, it is found that for the far-target W location leakage falls off rapidly as increases and ELM size decreases, which is suggestive that ELM size plays a role in the leakage from this location. Indications for main SOL W contamination is evidenced by the measurement of large deposition asymmetries on the two opposite CP faces. These measurements are coupled with interpretive modeling showing SOL W accumulation near the separatrix furthest from both targets driven by forces parallel to the magnetic field. This experimental setup, together with the target and upstream W measurements, provides information on the transport from different divertor W source locations and leakage. These studies help to elucidate the physics driving divertor impurity source rates and leakage, with and without ELMs, and provide better insight on the link in the chain connecting wall impurity sources to core impurity levels in magnetic fusion devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

MHD simulations of cold bubble formation from 2/1 tearing mode during massive gas injection in a tokamak

Massive gas injection (MGI) experiments have been carried out in many tokamaks to study disruption dynamics and mitigation schemes. Two events often observed in those experiments are the excitation of the m = 2, n = 1 magnetohydrodynamic mode, and the formation of cold bubble structure in the temperature distribution before the thermal quench (TQ). Here m is the poloidal mode number, n the toroidal mode number. The physics mechanisms underlying those phenomena, however, have not been entirely clear. In this work, our recent NIMROD simulations of the MGI process in a tokamak have reproduced the main features of both events, which has allowed us to examine and establish the causal relation between them. In these simulations, the 3/1 and 2/1 islands are found to form successively after the arrival of impurity ion cold front at the corresponding q = 3 and q = 2 rational surfaces. At the interface between impurity and plasma, a local thin current sheet forms due to an enhanced local pressure gradient and moves inward following the gas cold front, this may contribute to the formation of a dominant 2/1 mode. Following the growth of the 2/1 tearing mode, the impurity penetration into the core region inside the q = 2 surface gives rise to the formation of the cold bubble temperature structure and initiates the final TQ. Here, a subdominant 1/1 mode developed earlier near the q = 1 surface alone does not cause such a cold bubble formation, however, the exact manner of the preceding impurity penetration depends on the nature of the 1/1 mode: kink-tearing or quasi-interchange.

2/1 tearing mode↗
DOE OSTI2024

Direct optimization of neoclassical ion transport in stellarator reactors

Abstract We directly optimize stellarator neoclassical ion transport while holding neoclassical electron transport at a moderate level, creating a scenario favorable for impurity expulsion and retaining good ion confinement. Traditional neoclassical stellarator optimization has focused on minimizing ϵ eff , the geometric factor that characterizes the amount of radial transport due to particles in the 1 / ν regime. Under expected reactor-relevant conditions, core electrons will be in the 1 / ν regime and core fuel ions will be in the ν regime. Traditional optimizations thus minimize electron transport and rely on the radial electric field ( E r ) that develops to confine the ions. This often results in an inward-pointing E r that drives high- Z impurities into the core, which may be troublesome in future reactors. In this work, we increase the ratio of the thermal transport coefficients L 11 e / L 11 i , which previous research has shown can create an outward-pointing E r . This effect is very beneficial for impurity expulsion. We obtain self-consistent density, temperature, and E r profiles at reactor-relevant conditions for an optimized equilibrium. This equilibrium is expected to enjoy significantly improved impurity transport properties.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Color and Luminescence Centers in LuAG and Pr:LuAG Crystals Before and After {sup 60}Co γ-Irradiation

The absorption and thermoluminescence spectra and their relaxation in pure and praseodymium-doped LuAG crystals are comparatively studied to determine the contribution of intrinsic and impurity defects before and after irradiation by {sup 60}Co γ-quanta with an average energy of 1.25 MeV, dose rate of 0.8 Gy/s, and dose of 10{sup 3} Gy at 310 K. The existence of intrinsic F{sup +} defects with a typical absorption band at 375 nm and impurity Cr{sup 4+} centers absorbing at 285, 420, 490, and 595 nm in both LuAG and Pr:LuAG samples before irradiation is related to the crystal-growth technology and the impurity composition of the charge. An increase in the concentration of F{sup +} and Cr{sup 4+} centers after γ-irradiation is caused by charging of neutral F centers and changing of the electronic state (valence) of Cr{sup 3+} impurity centers. Formation of antisite defect complexes Lu{sub Al}{sup 3+}–V{sub O}, which are responsible for a luminescence band at 335 nm, is suggested. The first broad peak at 340 K on the thermoluminescence curves of both samples after irradiation with a dose of 10{sup 3} Gy is related to liberation of charge carriers from shallow trapping levels; thermal activation and radiative recombination with emitting centers begin at 310 K, which places the upper limit on the temperature range of application of these scintillation crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Propagation of excitation in long 1D chains: Transition from regular quantum dynamics to stochastic dynamics

The quantum dynamics problem for a 1D chain consisting of 2N + 1 sites (N Much-Greater-Than 1) with the interaction of nearest neighbors and an impurity site at the middle differing in energy and in coupling constant from the sites of the remaining chain is solved analytically. The initial excitation of the impurity is accompanied by the propagation of excitation over the chain sites and with the emergence of Loschmidt echo (partial restoration of the impurity site population) in the recurrence cycles with a period proportional to N. The echo consists of the main (most intense) component modulated by damped oscillations. The intensity of oscillations increases with increasing cycle number and matrix element C of the interaction of the impurity site n = 0 with sites n = {+-}1 (0 < C {<=} 1; for the remaining neighboring sites, the matrix element is equal to unity). Mixing of the components of echo from neighboring cycles induces a transition from the regular to stochastic evolution. In the regular evolution region, the wave packet propagates over the chain at a nearly constant group velocity, embracing a number of sites varying periodically with time. In the stochastic regime, the excitation is distributed over a number of sites close to 2N, with the populations varying irregularly with time. The model explains qualitatively the experimental data on ballistic propagation of the vibrational energy in linear chains of CH{sub 2} fragments and predicts the possibility of a nondissipative energy transfer between reaction centers associated with such chains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗