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DOE OSTI2025

First-Principles insights into group-V impurities and their impact on germanium detector performance

The outstanding properties of high-purity germanium (HPGe) detectors, such as excellent energy resolution, high energy sensitivity, and a low background-to-signal ratio, make them essential and ideal candidates for detecting particle signatures in nuclear processes such as neutrino-less double beta decay (0νββ). However, the presence of defects and impurities in HPGe crystals can lead to charge trapping, which affects carrier mobility and results in significant energy resolution degradation. In this work, we employ density functional theory with a hybrid functional to study the energetics of possible point defects in Ge. Our findings indicate that group-V impurities form more readily in Ge compared to vacancy and interstitial of Ge. Unlike N dopants, which yield deep trap states, P, As, and Sb create shallow traps close to the conduction band edge of Ge. Furthermore, we predict that group-V defects can condense into defect complexes with Ge vacancies. These vacancy-impurity complexes form deep traps in Ge, similar to Ge vacancies, suggesting that both vacancies and vacancy-impurity complexes contribute to charge trapping in these detectors, thereby diminishing their performance.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Laser-spectroscopy testbed for impurity monitoring in liquid metal-cooled fast reactors

A significant challenge in sodium-cooled fast reactors is controlling impurities, in particular oxygen impurities, within the sodium coolant, as they can accelerate corrosion and indicate leaks. Optical methods offer the potential to rapidly detect small concentrations of both gaseous and metal impurities that accelerate corrosion, plug coolant channels, and lead to increased activation of isotopes in the coolant. We present the design and performance of an apparatus designed to enable the application of multiple optical analytical techniques, such as laser-induced breakdown spectroscopy, to detect elemental impurities in the sodium melt with high sensitivity. Here, we experimentally demonstrate the detection of characteristic sodium and oxygen spectral lines in liquid sodium, which sets the stage for the optimization of its analytical sensitivity. A robust sensor of this type integrated with the sodium cooling loop has the potential to significantly improve the safety and operational efficiency of generation IV nuclear reactors.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Measurement of near- and far-field impurity flows during pellet-induced rapid shutdown in DIII-D

Both near-field (<1 m away toroidally from the pellet) and far-field (>1 m away toroidally from the pellet) poloidal and toroidal impurity (carbon ion) flows are measured using visible imaging and fast bolometry during a polypropylene pellet-induced rapid plasma shutdown in the DIII-D tokamak. In the near field, the pellet appears to increase poloidal flow in the ion diamagnetic direction, possibly due to the strong radial temperature gradient caused by the pellet ablation. In the far field, the poloidal impurity flow typically appears slower and in the opposite direction. Toroidal impurity flow appears to be strongly influenced by the plasma initial toroidal rotation, especially in the far field. These results demonstrate that rapid shutdown impurity flows are not necessarily global in structure but can be quite different close to and far from the injected pellet.

Electromagnetic radiation detectors↗

DOE OSTI2025

Sticking Coefficients of Fusion Reactor Impurities from Molecular Dynamics Simulations for the Design of Cryopumps

A cryopump can be utilized as an impurity removal component of a direct internal recirculation (DIR) system for the fusion fuel cycle. The DIR facilitates a low fuel inventory by continuously pumping unburnt fuel while removing impurities from the fusion exhaust stream. A cryopump can target multiple impurity species by maintaining a temperature lower than the gas triple-point temperature that promotes desublimation. The desublimation/condensation of gases in cryopumps can be characterized by the sticking coefficient, which is defined as the probability for a gas particle to stick to a (cryo-)surface upon collision. The sticking coefficient is one of the important design/operation parameters for cryopumps, and it depends on a variety of surface and gas properties. Here, in this study, molecular dynamics simulations were utilized to estimate the sticking coefficients of typical fusion gas impurity species N 2 , CO 2 , and CH 4 over a Cu surface for a range of gas temperatures and surface coverages. The molecular dynamics study showed that the sticking coefficients for gases decrease with an increase in gas temperature. The presence of a single full monolayer of condensate on the metallic surface showed an adverse effect on the sticking of gases; however the sticking improved with two full monolayers of condensate on the surface. The sticking of gases over the mixed condensate on a surface was more favorable than the condensate of the same species for N 2 and CH 4 , with an exception for CO 2 , which showed a decrease in sticking over the mixed condensate.

cryopump↗

DOE OSTI2024

Turbulent drifts of impurity ions as an explanation for anomalous radial transport in the far-SOL of DIII-D

Abstract Successful fusion reactor operation relies on minimal core contamination by impurities, otherwise too much power may be radiated and harm performance. This requires reliable predictions of impurity transport from the scrape-off layer (SOL) into the core, beyond the traditional ‘anomalous’ diffusion approach. We report a set of far-SOL tungsten transport simulations that demonstrate the role of turbulent drifts on radial impurity transport. A turbulent plasma background is simulated using the gyrokinetic SOL code Gkeyll. Tungsten ions are followed within the plasma background using only their drifts. We find that tungsten tends to travel radially outwards with velocities between v r = 300–1200 m s −1 primarily due to polarization drift. We also extract an anomalous radial diffusion coefficient that varies from D r anom = 5–20 m 2 s −1 . These results are compared to and agree with previous interpretive modeling results. We also show how the turbulent polarization drift can transport some tungsten ions from the wall inwards with effective pinch velocities up to 10 000 m s −1 . We conclude that turbulent drifts are a likely explanation for historically anomalous radial impurity transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Impurity transport study based on measurement of visible wavelength high-n charge exchange transitions at W7-X

Abstract A recently installed high-speed charge exchange diagnostic at the W7-X stellarator has been used to identify several high-n Rydberg emission lines near 500 nm following impurity injections. The wavelengths of observed high-n Rydberg transitions are independent of the impurity species and originate from ions with ionization states ranging from 14+ to 45+ suggesting that this approach can be applied to a variety of heavy impurities. Moreover, little to no passive signal is observed since the high-n energy levels are unlikely to be populated by electron impact excitation. The combination of the newly developed diagnostic and the observation of high-n Rydberg states provides spatially resolved, high-speed measurements of multiple charge states which are analyzed in a Bayesian inference framework to determine both impurity diffusion and convection profiles. Measurements from the 2023 experimental campaign conclusively show high diffusion and an inward pinch in the core, well above predictions by neoclassical theory.

Physics↗

DOE OSTI2026

Quantum solver for single-impurity Anderson models with particle-hole symmetry

Quantum embedding methods, such as dynamical mean-field theory (DMFT), provide a powerful framework for investigating strongly correlated materials. A central computational bottleneck in DMFT is in solving the Anderson impurity model (AIM), whose exact solution is classically intractable for large bath sizes. In this work, we benchmark a quantum-classical hybrid solver tailored for particle-hole symmetric AIMs, using the variational quantum eigensolver to prepare the ground state of the model with shallow quantum circuits. The solver uses shallow quantum ansätze and one set of variational parameters to prepare the ground state and its particle and hole excitations, enabling the construction of the impurity Green’s function through a continued-fraction expansion. We evaluate the performance of this approach across a few bath sizes and interaction strengths under noisy, shot-limited conditions. We compare three optimization routines (COBYLA, Adam, and L-BFGS-B) in terms of convergence and fidelity, assess the benefits of estimating a quantum-computed moment correction to the variational energies, and benchmark the approach by comparing the density of states computed from the impurity Green’s function against that obtained using a classical pipeline. Our results demonstrate the feasibility of Green’s function construction on near-term devices and establish practical benchmarks for quantum impurity solvers embedded within self-consistent DMFT loops.

Karabin, Mariia [ORNL]↗

DOE OSTI2024

Reduction or Enhancement of Stellarator Turbulence by Impurities

A systematic study of the impact of impurities on the turbulent heat fluxes is presented for the stellarator Wendelstein 7-X (W7-X) and, for comparison, the Large Helical Device and ITER. By means of nonlinear multispecies gyrokinetic simulations, it is shown that impurities, depending on the sign of their density gradient, can significantly enhance or reduce turbulent ion heat losses. For the relevant scenario of turbulence reduction, an optimal impurity concentration that minimizes the ion heat diffusivity emerges as a universal feature. This result demonstrates the potential of impurities for controlling turbulence and accessing enhanced confinement regimes in fusion plasmas and, in particular, in W7-X. Published by the American Physical Society 2024

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Impact of Silicon Impurity on the Hydrometallurgical Recovery of NCM622 Cathode

Hydrometallurgy is one of the best approaches to date for recycling LIBs due to its high efficiency, low energy usage, and industrial scalability. However, impurities have always been a thorny issue because they could have unintended impacts on the recovered cathode materials. This research marks the first systematic investigation into the influence of silicon impurity on the LiNi 0.6 Co 0.2 Mn 0.2 O 2 (NCM622) cathode obtained from hydrometallurgical recycling. Here we find that silicon nanoparticles will be nucleated at the center of the precursor particles during co-precipitation synthesis, and the silicon core will slowly dissolve in the surrounding ammonia, creating a special hollow structure in the particle. More importantly, the dissolution of silicon impurity will eventually lead to the deposition of silicates in the cathode material, which is an unfavorable result. Test data indicate that NCM622 cathode with 5 at% silicon has a capacity of 148.8 mAh g −1 after 100 cycles at 1/3 C, approximately 10 mAh g −1 lower than the virgin. Despite being relatively mild, the adverse influence of silicon impurity in hydrometallurgical recycling still requires attention.

25 ENERGY STORAGE↗

DOE OSTI2026

Analysis of vapor diffusion Nb$^{3}$Sn coating at Fermilab: Minimizing impurities using TOF-SIMS

Nb₃Sn demonstrates steady advancements nowadays offering reduced power cost in superconducting radio-frequency cavities due to its high critical temperature, quality factor, and achieved accelerating gradient. However, theoretical estimates of its radio-frequency parameters have not been achieved due to several potentially limiting mechanisms: tin spots, patchy regions, defects, thermal impedance, and impurities. While some of these limitations have been intensively studied, impurity analysis in Nb$_3$Sn coatings have received less attention. We report an investigation of impurities in several vapor-diffused Nb₃Sn coated samples using time-of-flight secondary ion mass spectroscopy (TOF-SIMS) and show allowable impurity levels in view of superconducting cavity performance. Challenges and lessons learned in maintaining clean Nb$_3$Sn coatings are also discussed.

Tagdulang, Nikki [Fermilab]↗

DOE OSTI2025

Challenges of Vapor Diffusion $Nb_3Sn$ Coating at Fermilab: Minimizing Impurities Using TOF-SIMS

Nb$_3$Sn demonstrates steady advancements nowadays offering reduced power cost in superconducting radio-frequency cavities due to its high critical temperature, quality factor, and achieved accelerating gradient. However, theoretical estimates of its radio-frequency parameters have not been achieved due to several potentially limiting mechanisms: tin spots, patchy regions, defects, thermal impedance, and impurities. While some of these limitations have been intensively studied, impurity analysis in Nb$_3$Sn coatings have received less attention. We report an investigation of impurities in several vapor-diffused Nb$_3$Snn coated samples using time-of-flight secondary ion mass spectroscopy (TOF-SIMS) and show allowable impurity levels in view of superconducting cavity performance. Challenges and lessons learned in maintaining clean Nb$_3$Sn coatings are also discussed.

Tagdulang, N. [Fermilab]↗

NASA NTRS1974

The effect of Be/+/ ion implanted exponential and uniform impurity profiles on the electrical characteristics of GaAs solar cells

The high surface recombination velocity is the major deterrent to obtaining efficient GaAs solar cells. If, however, an electric field is built in at the surface, the carriers will be swept away from the surface thus minimizing the surface recombination velocity problem. It has been previously shown theoretically that an exponential impurity distribution in the doped region of the cell results in a built-in electric field. Ion implantation was used to produce solar cells with an exponential impurity profile and cells with uniform profiles. It is shown that cells with an exponential impurity profile have higher open-circuit voltage, fill factors, and spectral response than those with a uniform impurity profile.

Vaidyanathan, K. V.↗

NASA NTRS1977

Oxygen impurity radiation from Tokamak-like plasmas

We have constructed a nonhydrodynamic coronal model for calculating radiation from impurity atoms in a heated plasma. Some recent developments in the calculation of dielectronic recombination rate coefficients and collisional excitation rate coefficients are included. The model is applied to oxygen impurity radiation during the first few milliseconds of a TFR Tokamak plasma discharge, and good agreement with experimental results is obtained. Estimates of total line and continuum radiation from the oxygen impurity are given. It is shown that impurity radiation represents a considerable energy loss.

Rogerson, J. E.↗

NASA NTRS1979

Analysis of the Effects of Impurities in Silicon

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.

Wohlgemuth, J. H.↗

NASA NTRS1980

Impurities in silicon solar cells

The paper investigates the effects of metallic impurities on the performance of silicon solar cells. Czochralski and polycrystalline ingots were employed with boron and phosphorus as primary dopants and with controlled additions of secondary impurities. The data obtained from over 200 crystals indicate that impurity-induced performance loss is primarily due to a reduction of the base diffusion length. Based on this observation, a model is developed which predicts cell performance as a function of secondary impurity concentrations. The model calculations are in good agreement with experimental values except for Cu, Ni, Fe, and to a lesser degree, carbon, which at higher concentrations degrade the cell by junction defect mechanisms.

Davis, J. R., Jr.↗

NASA NTRS1988

Influence of substrate misorientation on defect and impurity incorporation in GaAs/AlGaAs heterostructures grown by molecular-beam epitaxy

GaAS/AlGaAs heterostructures have been grown by molecular-beam epitaxy on GaAs substrates intentionally oriented (tilted) a few degrees (0-6.5) off the (001) plane towards either (111)A, (111)B, or (011). It was observed that the 4-K photoluminescence and low-field electron transport properties of these structures may be functions of the substrate tilt angle and tilt direction, depending on the concentration of impurities incorporated during growth. A substrate tilt during molecular-beam epitaxy is observed to have the largest effect on these properties when the background impurity concentration in the molecular-beam epitaxial machine is high. This supports the contention that the observed changes in material characteristics are due to differences in the incorporation of defects and impurities. The incorporation of defects and impurities are reduced by using substrates tilted toward (111)A, in comparison to nominally flat (001) substrates or substrates tilted toward (111)B.

Radulescu, D. C.↗

NASA NTRS1998

Effects of Convective Solute and Impurity Transport in Protein Crystal Growth

High-resolution optical interferometry was used to investigate the effects of forced solution convection on the crystal growth kinetics of the model protein lysozyme. Most experiments were conducted with 99.99% pure protein solutions. To study impurity effects, approx. 1% of lysozyme dimer (covalently bound) was added in some cases. We show that the unsteady kinetics, corresponding to bunching of growth steps, can be characterized by the Fourier components of time traces of the growth rate. Specific Fourier spectra are uniquely determined by the solution conditions (composition, temperature, and flow rate) and the growth layer source activity. We found that the average step velocity and growth rate increase by approx. I0% with increasing flow rate, as a result of the enhanced solute supply to the interface. More importantly, faster convective transport results in lower fluctuation amplitudes. This observation supports our rationale for system-dependent effects of transport on the structural perfection of protein crystals. We also found that solution flow rates greater than 500 microns/s result in stronger fluctuations while the average growth rate is decreased. This can lead to growth cessation at low supersaturations. With the intentionally contaminated solutions, these undesirable phenomena occurred at about half the flow rates required in pure solutions. Thus, we conclude that they are due to enhanced convective supply of impurities that are incorporated into the crystal during growth. Furthermore, we found that the impurity effects are reduced at higher crystal growth rates. Since the exposure time of terraces is inversely proportional to the growth rate, this observation suggests that the increased kinetics instability results from impurity adsorption on the interface. Finally, we provide evidence relating earlier observations of "slow protein crystal growth kinetics" to step bunch formation in response to nonsteady step generation.

Vekilov, Peter G.↗

NASA NTRS1996

Repartitioning of NaCl and Protein Impurities in Lysozyme Crystallization

Nonuniform precipitant and impurity incorporation in protein crystals can cause lattice strain and, thus, possibly decrease the X-ray diffraction resolution. To address this issue, a series of crystallization experiments were carried out, in which initial supersaturation, NaCl concentration, protein purity level and crystallized fraction were varied. Lysozyme and protein impurities, as well as sodium and chloride were independently determined in the initial solution, supernatant and crystals. The segregation coefficients for Na(+) and Cl(-) were found to be independent of supersaturation and NaCl concentration, and decreased with crystallized fraction/crystal size. Numerical evaluation of the extensive body of data, based on a nucleation-growth- repartitioning model, suggests a core of approx. 40 microns in which salt is incorporated in much greater concentrations than during later growth. Small crystals containing higher amounts of incorporated NaCl also had higher protein impurity contents. This suggests that the excess salt is associated with the protein impurities in the core. X-ray topography revealed strain fields in the center of the crystals comparable in size to the inferred core. The growth rates of crystals smaller than 30-40 pm in size were consistently 1.5-2 times lower than those of larger crystals, presumably due to higher chemical potentials in the core.

Vekilov, Peter G.↗