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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Electrochemical Doping of Halide Perovskites by Noble Metal Interstitial Cations

Abstract Metal halide perovskites are an attractive class of semiconductors, but it has proven difficult to control their electronic doping by conventional strategies due to screening and compensation by mobile ions or ionic defects. Noble‐metal interstitials represent an under‐studied class of extrinsic defects that plausibly influence many perovskite‐based devices. In this work, doping of metal halide perovskites is studied by electrochemically formed Au + interstitial ions, combining experimental data on devices with a computational analysis of Au + interstitial defects based on density functional theory (DFT). Analysis suggests that Au + cations can be easily formed and migrate through the perovskite bulk via the same sites as iodine interstitials (I i + ). However, whereas I i + compensates n‐type doping by electron capture, the noble‐metal interstitials act as quasi‐stable n‐dopants. Experimentally, voltage‐dependent, dynamic doping by current density–time ( J–t ), electrochemical impedance, and photoluminescence measurements are characterized. These results provide deeper insight into the potential beneficial and detrimental impacts of metal electrode reactions on long‐term performance of perovskite photovoltaic and light‐emitting diodes, as well as offer an alternative doping explanation for the valence switching mechanism of halide‐perovskite‐based neuromorphic and memristive devices.

14 SOLAR ENERGY↗
DOE OSTI2022

Beryllium disease among construction trade workers at Department of Energy nuclear sites: A follow‐up

Abstract Background Construction workers at U.S. Department of Energy (DOE) nuclear weapons facilities are screened to identify DOE‐related occupational illnesses, including beryllium sensitization (BeS) and chronic beryllium disease (CBD). The study objectives were to estimate beryllium disease risks and the CBD claims acceptance rate in the energy workers' benefits program. Methods Workers diagnosed with BeS via beryllium lymphocyte proliferation test (BeLPT) included in screening examinations were interviewed about subsequent diagnosis of CBD. We estimated the proportion who developed CBD based on the ratio of CBD cases, based on self‐reported compensation claim status, to all workers with BeS interviewed. We used stratified analyses to explore trends in disease frequency by age, race, sex, DOE employment duration, site, trade group, and cigarette smoking history. Results Between 1998 and 2020, 21,854 workers received a BeLPT; 262 (1.20%) had BeS (two abnormals or one abnormal plus one borderline test); 212 (0.97%) had a single abnormal BeLPT. Of 177 BeS workers interviewed, 35 (19.8%) reported an accepted CBD compensation claim. The claims acceptance rate among BeS workers increased with years of DOE employment, from 8.4% with <5 years to 33.3% for >25 or more years. Five of 68 interviewed workers with a single positive BeLPT reported CBD claim acceptance; an additional CBD case was confirmed by chart review (8.8%). Conclusions Years of DOE work predict the risk of developing CBD among those sensitized and getting a claim for CBD accepted. Ongoing surveillance and increased awareness of the risk of beryllium exposure and CBD as an occupational disease among construction workers are needed.

Cloeren, Marianne↗
DOE OSTI2019

Structures of single-layer {beta}-sheet proteins evolved from {beta}-hairpin repeats

Free-standing single-layer beta-sheets are extremely rare in naturally occurring proteins, even though beta-sheet motifs are ubiquitous. Here we report the crystal structures of three homologous, single-layer, anti-parallel beta-sheet proteins, comprised of three or four twisted beta-hairpin repeats. The structures reveal that, in addition to the hydrogen bond network characteristic of beta-sheets, additional hydrophobic interactions mediated by small clusters of residues adjacent to the turns likely play a significant role in the structural stability and compensate for the lack of a compact hydrophobic core. These structures enabled identification of a family of secreted proteins that are broadly distributed in bacteria from the human gut microbiome and are putatively involved in the metabolism of complex carbohydrates. A conserved surface patch, rich in solvent-exposed tyrosine residues, was identified on the concave surface of the beta-sheet. These new modular single-layer beta-sheet proteins may serve as a new model system for studying folding and design of beta-rich proteins.

beta-hairpin repeats↗
DOE OSTI2023

Suppressing Carbon Incorporation in Metal–Organic Chemical Vapor Deposition GaN Using High‐Offcut‐Angled Substrates

Carbon (C) is a common impurity that acts as a compensator within GaN grown via metal–organic chemical vapor deposition (MOCVD). Reducing C in GaN will help reduce the compensation level and provide a route to achieve GaN with reliably low effective doping for high-power device applications. GaN grown with fast growth rates on bulk GaN with various offcut angles via conventional-MOCVD (C-MOCVD) and laser-assisted MOCVD (LA-MOCVD) is compared and analyzed. C-incorporation effects are compared through quantitative secondary-ion mass spectroscopy analysis in GaN grown on GaN substrate with offcut angles of 4° and 0.3° toward m-plane over a wide range of growth rates by C-MOCVD and LA-MOCVD. For both growth techniques investigated, a significant reduction in C-incorporation is observed when a high-offcut-angle (4°) substrate is used as compared to a lower-offcut-angle (0.3°) substrate. Furthermore, with C-MOCVD, at the fastest growth condition investigated (17.26 μm h −1 at 0.3°-offcut, 15.25 μm h −1 at 4°-offcut), a reduction in [C] by 21.2X is observed with an increase in the offcut angle from 0.3° to 4°. A 82.6X reduction in [C] is observed with the similar fast growth condition via LA-MOCVD on GaN with 4° offcut angle (9.78 μm h −1 ) as compared to C-MOCVD at 0.3° offcut angle (17.26 μm h −1 ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

An independent analysis of bias sources and variability in wind plant pre-construction energy yield estimation methods

The wind resource assessment community has long had the goal of reducing the bias between wind plant pre-construction energy yield assessment (EYA) and the observed annual energy production (AEP). This comparison is typically made between the 50% probability of exceedance (P50) value of the EYA and the long-term corrected operational AEP (hereafter OA P50), and is known as the P50 bias. The industry has critically lacked an independent analysis of bias reduction investigated across multiple consultants to identify the greatest sources of uncertainty and variance in the EYA process and the best opportunities for uncertainty reduction. The present study addresses this gap by benchmarking consultant methodologies against each other and against operational data at a scale not seen before in industry collaborations. We consider data from 10 wind plants and evaluate discrepancies between eight consultancies in the steps taken from estimates of gross to net energy. Consultants tend to overestimate the gross energy produced at the turbines and then compensate by further overestimating downstream losses, leading to a mean P50 bias near zero, still with significant variability among the individual wind plants. Within our data sample, we find that consultant estimates of all loss categories, except environmental losses, tend to reduce the project-to-project variability of the P50 bias. The disagreement between consultants, however, remains flat throughout the addition of losses. Finally, we find that differences in consultants’ estimates of project performance can lead to differences up to $10/MWh in the levelized cost of energy for a wind plant.

Todd, Austin C.↗
DOE OSTI2017

Progressing Zirconium-Alloy Corrosion Models Using Synchrotron XANES

The corrosion and hydrogen pickup of in-reactor zirconium-based cladding is currently limiting the maximum fuel burnup in light-water reactors. Since the oxidation rate and hydrogen pickup fraction of zirconium alloys vary significantly as a function of exposure time, burnup, and alloy composition, it is critical to better understand the underlying mechanisms to model and predict corrosion behavior. Following the analysis of ~500 autoclave coupons, a physically based zirconium-alloy corrosion model founded on first principles, named “Coupled Current Charge Compensation (C4)”, has been developed. The model reproduces the differences in oxidation kinetics and hydrogen pickup between different zirconium alloys, such as Zr-Nb and Zircaloy-4. Since oxidized solute elements affect the corrosion process through a space-charge compensation mechanism, synchrotron nano-beam X-ray Absorption Near-Edge Spectroscopy has been performed on multiple oxidized Zr-Nb alloys to determine the oxidation-state profile of niobium in the oxide layer. The results inform the C4 model and the associated hydrogen pickup fraction.

C4 Model↗
DOE OSTI2018

Minimization of Heat-Release Distribution Instability in Burning Nuclear Fuel

A method of solving the problem of minimizing the instability arising in the heat-release field as a result of fuel burnup and movement of the reactivity excess compensators during reactor operation. The computational particulars of the method and the results of solving the problem are discussed for a BN-1200 fast reactor (with two zones of different enrichment) where the motion of the compensators is modeled as a change in the volume fraction of the absorber.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

Error-Correcting Codes for Code-Division Multiplexed TES Detectors

Transition edge sensors (TESs) have proven to be highly sensitive and versatile X-ray spectrometers. Upcoming missions, including Athena X-IFU, will rely on highly multiplexed focal planes where more than 32 TES pixels are read out using a single SQUID amplifier channel. We have implemented an error correction algorithm for code-division multiplexed TES signals that can compensate for potential failures of individual SQUID readout channels and that is both scalable and easily implemented in hardware. We present this algorithm for error correction and show results of laboratory tests to assess algorithm performance at recovering TES channels after a SQUID failure.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Phase Diagrams and Magnetic Properties of a Spin-3/2 Blume-Capel Nanoparticle

Within the framework of Monte Carlo simulation, the critical behavior and the magnetic properties of a spherical nanoparticle with the presence of a crystal field are studied. The particle is formed by a ferromagnetic core of spin-3/2 surrounded by a ferromagnetic shell of spin-3/2 with antiferromagnetic interface coupling located on a simple cubic lattice. The ground-state phase diagrams are obtained in the plane of the crystal field versus the shell coupling and the interface coupling versus the crystal field. The effects of the shell coupling and the crystal field on both the critical and compensation temperatures are investigated. The phase diagrams exhibit a rich variety of behaviors, which include the first- and second-order phase transitions, the multiphase critical point, the isolated critical point, and the compensation point.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Shallow Embedded Strain Measurements and Analysis for a NbTi Superconducting Sextupole Coil During Cooling, Excitation, and Quench

The present study deals with strain measurements and their numerical analysis for a niobium titanium wire wounded superconducting sextupole coil in a multi-field operation environment, including cooling down, excitation, and quench. Four low-temperature resistance strain gauges with designed compensation circuits were affixed directly on the surface of the superconducting wires but within glass fiber cloth. Before the sextuple coil’s test was carried out, for the purpose of reliability, based on the designed compensation circuit, some basic experiments were carried out during cooling down, excitation, and quench. The experimental results showed that the shallow embedded low-temperature resistance strain gauges were still highly reproducible with an error of 1% for a variable magnetic field and an error of 5% for a variable thermal field by executing various modes. It shows multi-stage strain monitoring is feasible for the superconducting sextupole. In addition, a numerical multiphysics model for the sextuple coil is also built from Maxwell’s equations and the equilibrium equations for mechanical and thermal deformation. A self-tested elastic modulus of NbTi/Cu stack with epoxy, which is cut from a NbTi/Cu sextupole prototype, at low temperature is used in this simulation. The numerical results have reasonable agreement with the experimental observations and show the multiphysics model with self-tested elastic modulus can be applied to analysis strain behaviors under complicated fields before superconducting magnet assembly. The present results will also provide some strain-measuring technology and multiphysics numerical analysis on an LTS/HTS superconducting magnet developed at the Institute of Modern Physics, Chinese Academy of Sciences (IMP, CAS).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Enhancing capacity of optical links using polarization multiplexing

5G mobile networks targets wireless connection capacity up to 10 Gb/s. For this purpose, we propose a method to considerably increase capacity. In this paper first, we show how to compensate the effects of polarization mode dispersion (PMD) in systems with double polarizations where PMD in such systems could cause fluctuations in optical transmission due to crosstalk and cross phase modulation. Second, we show how to enhance system capacity benefiting from polarization multiplexing (POL-MUX) technique which can provide double bandwidth efficiency. Based on the simulation results, we have achieved optimum system performance and we were able to reduce the PMD effect using pre- and post-compensation. We also have improved the POL-MUX technique using coherent detection in case of 16/64 QAM modulations. The results were achieved by implementing polarization controllers, polarization beam combiners and splitters, as well as polarization phase shifters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Constitutive Modeling for Predicting High-Temperature Flow Behavior in Aluminum 5083+10 Wt Pct SiC{sub p} Composite

A constitutive model capable of predicting material flow behavior with high precision is essential for optimizing secondary processing parameters through simulation techniques. In this study, the hot deformation behavior of aluminum 5083+10 wt pct SiC particulate composite was predicted using constitutive equations based on the modified Johnson–Cook (JC), modified Zerilli–Armstrong (ZA), and strain-compensated Arrhenius models. The models were established on the basis of the true stress–strain values obtained from an isothermal hot compression test conducted on the INSTRON 8801 universal tensile testing machine under a temperature range of 473 K to 773 K and strain rate of 0.01 to 10 s{sup −1}. The prediction ability of the modified models was compared by calculating the correlation coefficient (R), average absolute relative error, and relative error. All the models could precisely predict the hot flow behavior of the composite. The modified ZA model had the highest accuracy. The JC model required the least number of material constants and had the lowest calculation time, followed by the modified ZA and strain-compensated Arrhenius models.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Reduction in the Number of Mg Acceptors with Al Concentration in Al x Ga 1-x N

High hole concentrations in Al x Ga 1-x N become increasingly difficult to obtain as the Al mole fraction increases. The problem is believed to be related to compensation, extended defects, and the band gap of the alloy. Whereas electrical measurements are commonly used to measure hole density, we used electron paramagnetic resonance (EPR) spectroscopy to investigate a defect related to the neutral Mg acceptor. The amount and symmetry of neutral Mg in MOCVD-grown Al x Ga 1-x N with x = 0 to 0.28 was monitored for films with different dislocation densities and surface conditions. EPR measurements indicated that the amount of neutral Mg decreased by 60% in 900°C-annealed Al x Ga 1-x N films for x = 0.18 and 0.28 as compared with x = 0.00 and 0.08. A decrease in the angular dependence of the EPR signal accompanied the increased x, suggesting a change in the local environment of the Mg. Neither dislocation density nor annealing conditions contribute to the reduced amount of neutral Mg in samples with the higher Al concentration. Rather, compensation is the simplest explanation of the observations, because a donor could both reduce the number of neutral acceptors and cause the variation in the angular dependence.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Development of Constitutive Relationship for Thermomechanical Processing of Al-SiC Composite Eliminating Deformation Heating

Constitutive equations are useful for computational or numerical tools in describing the thermomechanical behavior of Al/SiC composites to develop the lightweight component using bulk metal forming. In this study, the uniaxial compression test of powder metallurgy-based Al/7 vol.% SiCp composite samples in the temperature range of 250-500 °C and at the strain rates of 0.001, 0.007, 0.05, 0.3, 2.2 and 15 s{sup −1} was performed on a Gleeble-3800 thermomechanical simulator. An equation correlating actual (measured) temperature with the true stress in real time has been established for each of the strain rates. Further, the true stress was corrected by eliminating the effect of deformation heating using this equation based on the experimental observations. The temperature-corrected true stress data were then used for development of constitutive equations using the Arrhenius model, strain-compensated Arrhenius model and modified Johnson–Cook (m-JC) model. The material parameters in the m-JC model were calculated at different combinations of temperatures and strain rates. The established constitutive equations are validated with temperature-corrected true stress from the experiment. Further, these equations are verified with the experimental true stress that was obtained using different inputs of temperatures and strain rates in a compression test. The correlation coefficient (R) and absolute average relative error reflect the accuracy of constitutive models. The result indicates that the calculated true stress by the established strain-compensated Arrhenius model is in good agreement with that of experimentally measured true stress with a correlation coefficient of 0.996 and relative error of 3.83%.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Beam Attenuators and the Risk of Unrecognized Large-Fraction Irradiation of Critical Tissues

The use of radiation beam attenuators led to radiation injury of the spinal cord in one patient and of the peripheral nerve in another due to unsuspected large-fraction irradiation. The anatomic distribution of radiation dose was reconstructed in the sagittal plane for the patient who developed radiation myelopathy and in the axial plane for the patient who developed peripheral neuropathy. The actual dose delivered to the injured structure in each patient was taken from the dose distribution and recorded along with the time, number of fractions, and dose per fraction. The patient who developed radiation myelopathy received a total of 46.5 Gy in twenty-three 2.1 Gy fractions in 31 days to the upper cervical spinal cord where the thickness of the neck was less than the central axis thickness due to cervical lordosis and absence of a posterior compensating filter. The patient who developed peripheral neuropathy received 55 Gy in twenty-five 2.2 Gy fractions in 50 days to the femoral nerve using bolus over the groins and an anterior one-half value layer Cerrobend pelvic block to bias the dose anteriorly. Compensating filters and other beam attenuators should be used with caution because they may result in unsuspected large-fraction irradiation and total doses of radiation that exceed the tolerance of critical structures.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2015

A combined calorimetric and computational study of the energetics of rare earth substituted UO 2 systems

The energetics of rare earth substituted UO 2 solid solutions (U 1-x Ln x O 2-0.5x+y , where Ln = La, Y, and Nd) are explored employing a combination of calorimetric measurements and density functional theory based computations. Calculated and measured formation enthalpies agree within 10 kJ/mol for stoichiometric oxygen/metal compositions. To better understand the factors governing the stability and defect binding in rare earth substituted urania solid solutions, systematic trends in the energetics are investigated based on the present results and previous computational and experimental thermochemical studies of rare earth substituted fluorite oxides (A 1-x Ln x O 2-0.5x , where A = Hf, Zr, Ce, and Th). A consistent trend towards increased energetic stability with larger size mismatch between the smaller host tetravalent cation and the larger rare earth trivalent cation is found for both actinide and non-actinide fluorite oxide systems where aliovalent substitution of Ln cations is compensated by oxygen vacancies. Yet, the large exothermic oxidation enthalpy in the UO 2 based systems favors oxygen rich compositions where charge compensation occurs through the formation of uranium cations with higher oxidation states.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Simulating groundwater uptake and hydraulic redistribution by phreatophytes in a high-resolution, coupled subsurface-land surface model

Several new functions representing groundwater dependent vegetation were incorporated into a coupled subsurface-land surface model, ParFlow.CLM, in order to adequately describe groundwater water uptake, hydraulic redistribution, and plant water stress. The modified model was used to conduct three-dimensional, stand-scale simulations of a Mediterranean oak savanna in California. It performed well and captured daily, hourly and spatial water and energy dynamics, as well as groundwater evapotranspiration rates. The new model was then compared to various approaches, the original ParFlow.CLM and a version using a root water uptake compensation equation. During the dry season, the modified model closely predicted the measured transpiration rate while the original model predicted that it would become zero and the compensation approach overestimated it by nearly double. The modified model also allowed for analysis of several key ecohydrological processes, namely the hydraulic redistribution when plants were both active and dormant, the leaf water potential, and xylem cavitation.

54 ENVIRONMENTAL SCIENCES↗