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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

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

In solvent extraction processes, organic phase impurities can negatively impact separation factors, hydrolytic performance, and overall system robustness. The resulting inconsistent performance can affect the process-level viability of a separation concept, and thus knowledge of the impurities present, their effects on the process, and how to remove them are vital. Deleterious impurities may be introduced into a system from reagent synthesis, or result from degradation via radiolysis and hydrolysis during use. In this work, the acidic extractant, 2-ethylhexylphosphonic acid mono-2-ethylhexyl ester (HEH[EHP])—proposed for application in extractive processes aimed at separating trivalent 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. Furthermore, to control impurities in HEH[EHP], existing purification technologies commonly applied for the acidic organophosphorus reagent were assessed and a new chromatographic purification method specific to HEH[EHP] is presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Impurity-generated non-Abelions

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.

Edge states↗
DOE OSTI2024

Research and Development to Reduce Impurity Production and Transport of the Impurities to the Target in Linear Plasma Devices Using Helicon Plasma Sources

Linear plasma devices used to test plasma facing materials (PFMs) and components for fusion reactors are often suffering under the production of intrinsic impurities from the plasma source system. Most linear plasma devices use internal electrodes (hollow cathodes, reflex arc, or cascading arc), which typically are the source of the main impurities. The next-generation plasma generators use radio frequency (RF) plasma sources like helicons to avoid internal electrodes. However, high power operation of helicons has proven to result in impurity production due to the high rectified sheath voltages created. Depending on the plasma parameters and magnetic configuration, these impurities can be transported to the target and deposited there to unacceptable high levels. Here, in this contribution, the experimental results from Proto-MPEX are summarized, and the conclusions of the impurity source physics are given. Methods to reduce the impurity production, the impurity transport, and the net deposition on the target are presented. These methods to reduce the impurity production include Faraday screens to reduce the sheath voltage drop, high-Z refractory coatings to reduce the erosion yield, and wall conditioning methods. Methods to reduce the impurity transport include changes in the magnetic configuration as well as electron heating to change axial and radial temperature profiles. Preliminary results on the effectiveness of some of these methods are presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Full-torus impurity transport simulation for optimizing plasma discharge operation using a multi-species impurity powder dropper in the large helical device

The transport of impurities supplied by a multi-species impurity powder dropper (IPD) in the large helical device (LHD) is investigated using a three-dimensional peripheral plasma fluid code (EMC3-EIRENE) coupled with a dust transport simulation code (DUSTT). The trajectories of impurity powder particles (Boron, Carbon, Iron, and Tungsten) dropped from the IPD and the impurity transport in the peripheral plasma are studied in a full-torus geometry. The simulation reveals an appropriate size of the impurity powder particles and an optimum operational range of the dust drop rates for investigating the impurity transport without inducing radiation collapse. The simulation also predicts a favourable plasma discharge condition for wall conditioning (boronization) using the IPD in order to deposit boron to high plasma flux and neutral particle density areas in the divertor region in the inboard side of the torus.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Atomistic Studies of Individual Impurities and Impurity Complexes in III-V Semiconductors. Final report

The central hypothesis of our investigation is that reduced symmetries significantly influence the properties of individual impurities and impurity complexes in semiconductors. To disentangle the properties of the local environments of these impurities and impurity complexes from the behavior of an ensemble of impurities, at U. Iowa we performed theoretical calculations of specific local environments and developed the theoretical technology to calculate spin and charge transport through those local environments, in which the contact is a localized probe (scanning tunneling microscopy tip). These calculations were designed to be brought into comparison with experimental measurements made by Prof. Gupta’s group at Ohio State University. The principal environment that we focused on is the (110) surface of GaAs and other III-V semiconductors, because pristine surfaces can be revealed through a natural cleavage plane. We studied how the p-d hybridization of transition-metal dopants is influenced by the energetic location and the local environment’s symmetry-breaking of the d levels, and how the 4f-shell states of rare earth impurities couple to the surroundings. We calculated long-distance properties using tight-binding (linear combination of atomic orbitals, LCAO) Green’s function methods. The spin character of the dopants is often coherent on the time-scale of electronic transport through the region, and so correlations of the spin character of a dopant with that of a spinpolarized STM tip, or another dopant in the vicinity, can influence the measured conductivity from STM. We constructed a robust theory for these effects that can be used to describe quantitatively the measurements made by spin-polarized STM.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Generation Kinetics of Nonequilibrium Charge Carriers in Crystals with Deep Impurities Involving Two-Center Transitions between Band and Impurity States

A new and efficient mechanism of nonlinear photoexcitation of a transparent crystal with deep impurity centers is proposed. It is hypothesized that the energy of a quantum of light is smaller than the energy gap between the bottom of the conduction band and the impurity level, but is larger than the gap between the impurity level and the top of the valence band. The kinetics of nonlinear cascade generation of nonequilibrium charge carriers is considered taking into account two-center processes in which the energy transfer and the photon absorption occur in one and the same elementary event. The dependences of the quasi-equilibrium concentrations of nonequilibrium charge carriers in the bands and of the occupancy of impurity states on the laser-radiation intensity are obtained. It is shown that the generation process of nonequilibrium electron–hole pairs is of a threshold nature. Depending on the concentration of impurity centers, the threshold intensities can be ~10{sup 5}–10{sup 7} W/cm{sup 2}, while the setting time of the quasi-equilibrium occupancies of electronic states is ~10–0.1 ns.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Room‐Temperature Ferromagnetism in MoTe 2 by Post‐Growth Incorporation of Vanadium Impurities

Abstract Post‐synthesis doping of 2D materials is demonstrated by incorporation of vapor‐deposited transition metals into a MoTe 2 lattice. Using this approach, vanadium doping of 2H‐MoTe 2 produces a 2D ferromagnetic semiconductor with a Curie temperature above room temperature (RT). Surprisingly, ferromagnetic properties can be induced with very low vanadium concentrations, down to ≈0.2%. The vanadium species introduced at RT are metastable, and annealing to above ≈500 K results in the formation of a thermodynamically favored impurity configuration that, however, exhibits reduced ferromagnetic properties. Doping with titanium, instead of vanadium, shows a similar incorporation behavior, but no ferromagnetism is induced in MoTe 2 . This indicates that the type of impurities in addition to their atomic configuration is responsible for the induced magnetism. The interpretation of the experimental results is consistent with ab initio calculations, which confirm that the proposed vanadium impurity configurations exhibit magnetic moments, in contrast to the same configurations with titanium impurities. This study illustrates the possibility to induce ferromagnetic properties in layered van der Waals semiconductors by controlled magnetic impurity doping and thus to add magnetic functionalities to 2D materials.

Coelho, Paula Mariel↗
DOE OSTI2020

Effect of Confinement of SIA Cluster Diffusion by Impurities on Radiation Defect Accumulation due to 14MeV neutrons in Tungsten

Impurities acting as traps, reduce the self-interstitial atom (SIA) cluster mobility, thereby increasing recombination and in turn enhancing radiation-resistance of polycrystalline materials. However, at elevated temperatures, depending on SIA-trap (impurity) binding energy, SIA clusters may trap and detrap (detach) numerous times. In tungsten, SIA clusters of all sizes glide one-dimensionally (1D) along their Burgers vector direction. Hence, detrapped SIAs would retrace their path, confining their 1D-glide between traps. However, small SIA clusters can change the direction of their 1D-glide by overcoming a rotation barrier. In addition, impurities or solutes are known to reduce this barrier. A lower rotation barrier can result in detrapped SIA clusters that diffuse in a random 1D direction, effectively leading to 3D (net-3D) diffusion. Here we investigate the effect of two cases of SIA diffusion, namely confined-1D diffusion and net-3D diffusion, on the damage accumulation in polycrystalline tungsten under 14 MeV neutron irradiation using the object kinetic Monte Carlo method. Simulations were performed using cascade debris obtained from molecular dynamics simulations with primary knock-on atom (PKA) energies corresponding to 14 MeV neutrons. In the simulations with net-3D diffusion, SIA clusters of all sizes diffuse in a random 1D direction after the clusters detrap. While for the confined 1D diffusion case, SIA clusters larger than size 5 retain their original direction of 1D-glide. In both types of simulations, trapped vacancies are assumed to be permanently immobilized. Unexpectedly, the damage accumulation was lower with confined 1D diffusion than that with net-3D. We present a systematic comparison of the influence of the two cases of SIA diffusion on the radiation damage accumulation as a function of dose rate, detrapping barrier, and impurity concentration at 1025 K.

Accumulation and recovery of lattice damage, tungs↗
DOE OSTI2018

Investigation of interfacial impurities in m-plane GaN regrown p-n junctions for high-power vertical electronic devices

GaN is an attractive material for high-power electronics due to its wide bandgap and large breakdown field. Verticalgeometry devices are of interest due to their high blocking voltage and small form factor. One challenge for realizing complex vertical devices is the regrowth of low-leakage-current p-n junctions within selectively defined regions of the wafer. Presently, regrown p-n junctions exhibit higher leakage current than continuously grown p-n junctions, possibly due to impurity incorporation at the regrowth interfaces, which consist of c-plane and non-basal planes. Here, we study the interfacial impurity incorporation induced by various growth interruptions and regrowth conditions on m-plane p-n junctions on free-standing GaN substrates. The following interruption types were investigated: (1) sample in the main MOCVD chamber for 10 min, (2) sample in the MOCVD load lock for 10 min, (3) sample outside the MOCVD for 10 min, and (4) sample outside the MOCVD for one week. Regrowth after the interruptions was performed on two different samples under n-GaN and p-GaN growth conditions, respectively. Secondary ion mass spectrometry (SIMS) analysis indicated interfacial silicon spikes with concentrations ranging from 5e16 cm -3 to 2e18 cm -3 for the n-GaN growth conditions and 2e16 cm -3 to 5e18 cm-3 for the p-GaN growth conditions. Oxygen spikes with concentrations ~1e17 cm -3 were observed at the regrowth interfaces. Carbon impurity levels did not spike at the regrowth interfaces under either set of growth conditions. We have correlated the effects of these interfacial impurities with the reverse leakage current and breakdown voltage of regrown m-plane p-n junctions.

42 ENGINEERING↗
DOE OSTI2019

Crystallographic and Compositional Analysis of impurity phase: U2MoSi2C in UMo Alloys

Minor impurity elements in metallic nuclear materials can critically influence the microstructural evolution and mechanical properties, making it crucial to understand the structure, composition and distribution of the impurity phases. Using Transmission Electron Microscopy, Atom Probe Tomography and ab-initio calculations we provide the atomic scale crystallographic structural and compositional analysis of a new impurity phase: U2MoSi2C in an important nuclear fuel U-10Mo alloy. We identify the new phase to have tetragonal symmetry with lattice parameters of a=6.67Å, c=4.33Å, and space group P4/mbm (No.127). Ab-initio calculations were performed to verify structural stability and to perform atom positions refinement.

Kovarik, Libor↗
DOE OSTI2019

Study of up–down poloidal density asymmetry of high- $\mathrm{Z}$ impurities with the new impurity version of XGCa

Addition of multispecies impurity ions to the total-f gyrokinetic particle-in-cell code XGCa is reported, including a cross-verification of neoclassical physics against the NEO code. This new version of the neoclassical gyrokinetic code XGCa is used to benchmark and confirm the previous reduced-equation-based prediction that high- $\mathrm{Z}$ impurity particles in the Pfirsch–Schlüter regime can exhibit a significant level of up–down poloidal asymmetry, through the large parallel friction force, and thus influence the radial plasma transport significantly. The study is performed in a plasma with weak toroidal rotation. In comparison, when the impurity particles are in the plateau regime, the up–down poloidal asymmetry becomes weak, with the parallel friction force becoming weaker than the parallel viscous force. It is also found that the linearization of the perturbed distribution function, based on the small poloidal asymmetry assumption, can become invalid. Finally, using the numerical data from XGCa, each term in the parallel fluid force-balance equation have been analysed to find that both the main ions and the electrons respond to the poloidal potential variation adiabatically when the high- $\mathrm{Z}$ tungsten possesses large poloidal variation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Resolving Configurational Disorder for Impurities in a Low-Entropy Phase

Hematite (α-Fe 2 O 3 ) exerts a strong control over the transport of minor but critical metals in the environment and is used in multiple industrial applications; the photocatalysis community has explored the properties of hematite nanoparticles over a wide range of transition metal dopants. Nonetheless, simplistic assumptions are used to rationalize the local coordination environment of impurities in hematite. Here, we use ab initio molecular dynamics (AIMD)-guided structural analysis to model the extended X-ray absorption fine structure (EXAFS) of Cu 2+ - and Zn 2+ -doped hematite nanoparticles. Specific defect–impurity associations were identified, and the local coordination environments of Cu and Zn both displayed considerable configurational disorder that, in aggregate, approached Jahn–Teller-like distortion for Cu but, in contrast, maintained hematite-like symmetry for Zn. This study highlights the role of defects in accommodating impurities in a nominally low-entropy phase and the limits to traditional shell-by-shell fitting of EXAFS for dopants/impurities in unprecedented bonding environments.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Weak Electron Phonon Coupling and Deep Level Impurity for High Thermoelectric Performance Pb 1–x Ga x Te

High ZT of 1.34 at 766 K and a record high average ZT above 1 in the temperature range of 300-864 K are attained in n-type PbTe by engineering the temperature-dependent carrier concentration and weakening electron–phonon coupling upon Ga doping. The experimental studies and first principles band structure calculations show that doping with Ga introduces a shallow level impurity contributing extrinsic carriers and imparts a deeper impurity level that ionizes at higher temperatures. This adjusts the carrier concentration closer to the temperature-dependent optimum and thus maximizes the power factor in a wide temperature range. The maximum power factor of 35 μW cm -1 K -2 is achieved for the Pb 0.98 Ga 0.02 Te compound, and is maintained over 20 μWcm-1 K-2 from 300 to 767 K. Band structure calculations and X-ray photoelectron spectroscopy corroborate the amphoteric role of Ga in PbTe as the origin of shallow and deep levels. Additionally, Ga doping weakens the electron–phonon coupling, leading to high carrier mobilities in excess of 1200 cm 2 V -1 s -1 . Enhanced point defect phonon scattering yields a reduced lattice thermal conductivity. Here, we provide a new avenue, beyond the conventional shallow level doping, for further improving the average ZT in thermoelectric materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Native defects and impurity band behavior in half-Heusler thermoelectric NbFeSb

To investigate the electronic behavior and magnetic properties of NbFeSb, we have performed 93 Nb NMR, specific heat and magnetic measurements on NbFeSb samples heat treated at high temperatures. In this work, magnetic measurements combined with an observed Schottky anomaly and changes in the NMR line width indicate the presence of a 0.2% concentrated native magnetic defect in stoichiometric NbFeSb samples. The origin of these native defects is believed to be due to Fe antisites on Nb sites. In addition, NMR shift and spin–lattice relaxation results below 200 K reveal a Korringa-like response indicating heavily-doped p-type behavior due to native defects. Above 280 K, this converts to an activated behavior, indicating the presence of an impurity band, empty at low temperatures, which is located around 0.03 eV above the valence band maximum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Light-absorbing impurities accelerating glacial melting in southeastern Tibetan Plateau

Deposition of light-absorbing particles on glacier surfaces poses a series of adverse impacts on the cryospheric environment, climate and human health. Broad attention of the scientific community has been paid on insoluble light-absorbing impurities (ILAIs) in snow and ice on glaciers over the Tibetan Plateau (TP). However, systematic investigation of ILAIs in snowpack of glaciers on the TP is scarce. In this study, the properties and darkening effect of ILAIs in snowpack on glaciers are extensively investigated in the southeast of TP. Results show that ILAIs concentrations in multiple types of snow and ice samples were significantly different. Snowpit depths varied substantially from one profile to another during May and June 2016. The average concentrations of ILAIs in snowpits increase as snow melting progresses. Black carbon (BC) and dust cause snow albedo reduction more in snow with larger grain size Re. Based on a radiative transfer model calculation, the average albedo reduction induced by BC in the snowpack was 0.141 ± 0.02, and associated daily maximum radiative forcing (RF) was 72.97 ± 12.7 W m-2. BC is a controlling light-absorbing factor in snowpack and causes substantial albedo reduction and thus the associated daily maximum RF. The maximum reduction of snow cover duration was 4.56 ± 0.71 days caused by BC and dust in snowpack in southeastern TP. The average mass absorption cross-section (MAC) of BC from multiple snowpits was 3.26 ± 0.46 m2 g-1, which represents a typical value of MAC in snow on glaciers, but it is type-dependent of snow/ice samples. Tropospheric aerosols vertically extended up to 8 km over the TP and its surrounding areas, which indicates the transport of aerosols from remote sources through elevated pathways. A large amount of carbon stored in the brittle glaciers can be potentially released with meltwater runoff under a warming climate. This study provides a new insight for investigating carbonaceous and light-absorbing particles in glacierization areas.

Niu, Hewen↗