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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Sluggish, chemical bias and percolation phenomena in atomic transport by vacancy and interstitial diffusion in Ni-Fe alloys

In this paper, we report the results of extended atomistic modeling of intrinsic mobility of point defects and associated atomic transport in Ni-Fe model binary alloys. We consider the effects of composition and temperature and present evidence of the sluggish and chemically biased diffusion, and percolation effects occurring in atomic transport via the vacancy and interstitial migration mechanisms. The results are analyzed and discussed in the light of previous studies and some experimental observations. It is demonstrated that the sluggish diffusion, the chemically biased diffusion, and the percolation are interlinked phenomena that are defined by the chemical complexity of particular alloys. Methods for predicting these phenomena in multicomponent alloys are discussed.We report a fundamental understanding of sluggish diffusion, chemically-biased diffusion, as well as percolation phenomena, in Ni-Fe random alloys for vacancy and interstitial atom migration mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A second order yield-temperature relation for accurate inference of burn-averaged quantities in multi-species plasmas

Measured yields and ion temperatures inferred from the fusion product energy spectra can be used as metrics for the performance of an ICF implosion. This can be to infer species separation, thermal decoupling, flows or other effects that can cause the inferred ion temperatures to deviate from the true underlying thermal temperature and the yield ratio to deviate from the expected value. Direct inference of the impact of these effects on observed temperatures and yields can be difficult to uncover due to underlying dependence on the shape and time evolution of the temperature and density proles of the fusing plasma. Due to differences in the temperature dependence of the reactivities, different fusion products are emitted from different regions and times within the implosion. In order to properly account for this, a second order analytic expression relating the apparent temperatures and yield ratios is developed. This expression can be coupled to models of yield and/or temperature altering effects to infer their burn-averaged impact on an implosion. The second order expression shows significant improvement over lower order expressions in synthetic data studies. Demonstrations of its applications to synthetic data coupled with models of ion thermal decoupling and radial flows are presented. In the case of thermal decoupling both first and second order expressions show reasonable levels of accuracy. To consistently infer the amplitude of radial flow with <10% error the second order equation is required.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Experimental validation of simplified radionuclide transport bubble scrubbing code in sodium coolant pool

Solid radionuclides released following fuel pin failure may become entrained in gaseous fission products and be rapidly transported through the coolant pool to the cover gas region. Sensitivity studies on radionuclide transport have identified this potential pathway as one of both high concern and high uncertainty. The simplified radionuclide transport scrubbing code utilizes classical aerosol scrubbing mechanisms to model this phenomenon and predict aerosol masses reaching the cover gas region. This paper serves to validate this code in a sodium environment while conducting a parametric study to analyze the effects of aerosol size, bubble size, pool temperature, pool depth, aerosol density, and aerosol concentration. Through a series of experimental tests, it was determined that aerosol sizes ranging from 0.001 to 1.0 µm are of primary concern as aerosols in this range have a ratio of aerosol mass entering the sodium pool from the fuel pin to aerosol mass exiting the sodium pool to the cover gas region of less than 10. Further, the experimental results were found to match the trends found in the scrubbing model closely, but significantly more scrubbing was seen experimentally. Decreasing bubble size and increasing pool depth and aerosol density were all found to increase scrubbing both experimentally and theoretically. Pool temperature was found to have a negligible effect on scrubbing amounts; however, this was largely due to a subsequent increase in bubble size corresponding to increasing temperatures which offset the increase in scrubbing due to increased temperature. Varying aerosol concentration was found to have no effect on scrubbing ratios. A final series of tests was conducted for a more prototypic fuel pin failure with a heterogenous bubble swarm. From these tests, it was found that the experimental scrubbing quantities were larger than for the single bubble case. Overall, it was found that the simplified bubble transport scrubbing code accurately models the trends of the bubble scrubbing but provides a conservative estimate of scrubbing quantities. Model limitations fail to model the complex phenomena present for fission product scrubbing via bubble transport, but match trends seen experimentally.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

A second order yield-temperature relation for accurate inference of burn-averaged quantities in multi-species plasmas

Measured yields and ion temperatures inferred from the fusion product energy spectra can be used as metrics for the performance of an ICF implosion. This can be used to infer species separation, thermal decoupling, flows, or other effects that can cause the inferred ion temperatures to deviate from the true underlying thermal temperature and the yield ratio to deviate from the expected value. Direct inference of the impact of these effects on observed temperatures and yields can be difficult to uncover due to the underlying dependence on the shape and time evolution of the temperature and density profiles of the fusing plasma. Due to differences in the temperature dependence of the reactivities, different fusion products are emitted from different regions and times within the implosion. In order to properly account for this, a second-order analytical expression relating the apparent temperatures and yield ratios is developed. This expression can be coupled to models of yield and/or temperature altering effects to infer their burn-averaged impact on an implosion. The second-order expression shows significant improvement over lower-order expressions in synthetic data studies. Demonstrations of its applications to synthetic data coupled with models of ion thermal decoupling and radial flows are presented. In the case of thermal decoupling, both first and second-order expressions show reasonable levels of accuracy. To consistently infer the amplitude of radial flow with a <10% error, the second-order equation is required.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Magnetocaloric effect in Mn-rich Heusler-derived alloys for room temperature-based applications

Magnetic refrigeration-based technologies rely on the magnetocaloric properties of materials and are crucial for improving energy efficiency and for supporting clean environments. However, materials possessing significant magnetocaloric properties that can be used for room temperature-based applications are still lacking. Heusler alloys (such as Mn–Ni–Ga) show giant magnetocaloric effects, which can be further improved by tuning their composition. Herein, we optimized the ratio of Ni to Ga to achieve an alloy with unique magnetocaloric properties. Here, the alloy demonstrated a substantial magnetocaloric effect, attributed to its narrow temperature range for structural and magnetic phase transitions (near room temperature with minimal hysteresis). Structural phase changes were also observed through high-resolution transmission electron microscopy. Optimum entropy changes, calculated from isothermal magnetization curves (4 Tesla magnetic field), were found to be 24.50 J kg −1 K −1 , which is higher than that of state-of-the-art alloys. Experimental demonstration of the magnetocaloric effect (refrigeration cycle) was also carried out using a thermal imaging camera. Furthermore, first-principles calculations were conducted to validate the experimental findings, specifically focusing on the compositional effects on the structural transitions and magnetic properties of the investigated MNG alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Greater vulnerability of snowmelt-fed river thermal regimes to a warming climate

While the advective flux from cool melt runoff can be a significant source of thermal energy to mountainous rivers, it has been a much less addressed process in river temperature modeling and thus our understanding is limited with respect to the spatiotemporal effect of melt on river temperatures at the watershed scale. In particular, the extent and magnitude of the melt cooling effect in the context of a warming climate are not yet well understood. To address this knowledge gap, we improved a coupled hydrology and stream temperature modeling system, Distributed Hydrology Soil Vegetation Model and River Basin Model (DHSVM-RBM), to account for the thermal effect of cool snowmelt runoff on river temperatures. The model was applied to a snow-fed river basin in the Pacific Northwest to evaluate the responses of snow, hydrology, stream temperatures, and potential fish growth to future climates. Historical simulations suggest that snowmelt can notably reduce the basin-wide peak summer temperatures particularly at high-elevation tributaries, while the thermal impacts of melt water can persist through the summer along the mainstem. Ensemble climate projections suggested that a warming climate will decrease basin mean peak snow and summer streamflow by 92% and 60% by the end of the century. Due to the compounded influences of warmer temperatures, lower flows and diminished cooling from melt, rivers reaches in high elevation snow-dominated areas were projected to be most vulnerable to future climate change, showing the largest increases in summer peak temperatures. As a result, thermal habitat used by anadromous Pacific salmon was projected to exhibit substantially lower growth potential during summer in future. These results have demonstrated the necessity of accounting for snowmelt influence on stream temperature modeling in mountainous watersheds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Manipulation of Hole Spin Transport in Germanium

Downscaling of the silicon metal-oxide-semiconductor field-effect transistor technology is expected to reach a fundamental limit soon. A paradigm shift in computing is occurring. Spin field-effect transistors are considered a candidate architecture for next-generation microelectronics. Being able to leverage the existing infrastructure for silicon, a spin field-effect transistor technology based on group IV heterostructures will have unparalleled technical and economical advantages. For the same material platform reason, germanium hole quantum dots are also considered a competitive architecture for semiconductor-based quantum technology. In this project, we investigated several approaches to creating hole devices in germanium-based materials as well as injecting hole spins in such structures. We also explored the roles of hole injection in wet chemical etching of germanium. Our main results include the demonstration of germanium metal-oxide-semiconductor field-effect transistors operated at cryogenic temperatures, ohmic current-voltage characteristics in germanium/silicon-germanium heterostructures with ferromagnetic contacts at deep cryogenic temperatures and high magnetic fields, evaluation of the effects of surface preparation on carrier mobility in germanium/silicon- germanium heterostructures, and hole spin polarization through integrated permanent magnets. These results serve as essential components for fabricating next-generation germanium-based devices for microelectronics and quantum systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Uncertainty Quantification and Sensitivity Analysis for Simulation of Hostile Blast Events [Slides]

A mesh convergence study shows that shock arrival times converge for basic flow shots. Sensitivity study reveals a surprisingly high sensitivity to the placement of the HE package. Bayesian inference tools used on the experimental datasets suggest this is a real effect. Sensitivity analysis of ambient conditions such as temperature and pressure reveal minimal effect. Porting of pressure data from QUINOA simulations to perform structural analysis on the aeroshell geometry was successful, and shows a strong dependence of payload response to the angle of attack.

42 ENGINEERING↗
DOE OSTI2022

Project Report: High Frequency Axion LDRD - A Multiport Approach to Thermal Noise and Scattering Parameter Simulation of Cryogenic Experiments

In this report, a simple algorithm for detailed system-level thermal noise analysis is developed, demonstrated, and verified. This method uses noise-wave theory and noise covariance matrices to cascade noise and scattering parameters of multiport devices at different temperatures. This method addresses the effects of return loss, multiport isolation/coupling, and static temperature differentials between components, and will work in cases where the noise temperature is at or near the quantum noise limit. An ideal multidevice network will first be demonstrated to show that this method’s results are consistent with the Friis cascade when component parameters such as return loss and isolation are ideal. Following the ideal multidevice example, a cryogenic experiment is conducted to demonstrate that the proposed simulation method is successful when real data are used.

42 ENGINEERING↗
DOE OSTI2020

Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence

Magnetic circular dichroism of transition metal complexes and open-shell systems are challenging to simulate and analyze, mainly due to the interplay of spin–orbit couplings and finite-magnetic-field induced Zeeman effects with the complex selection rules dictated by the circularly polarized light. In this study, we introduce an ab initio relativistic two-component formalism based on the restricted magnetic-balanced Hamiltonian for simulating MCD spectra. Both homogeneous finite magnetic field and relativistic effects are included variationally in the ground state reference. Finite-field London orbitals are used to enforce the constrained gauge-origin independence in the calculation using localized atomic orbitals. Through benchmark studies of AuCl 4 – , Pt(CN) 4 2– , and Mo(CN) 8 3– , we discuss how relativistic effects are manifested in MCD for both closed-shell and open-shell molecular complexes and how the interplay between spin–orbit coupling and magnetic field modulates the MCD selection rules. Finally, an investigation on temperature-dependent MCD is carried out and compared to experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Direct Measurement of the Selective Microwave-Induced Heating of Agglomerates of Dipolar Molecules: The Origin of and Parameters Controlling a Microwave Specific Superheating Effect

Agglomerates of polar molecules in nonpolar solvents are selectively heated by microwave radiation. The magnitude of the selective heating was directly measured by using the temperature dependence of the intensities of the Stokes and anti-Stokes bands in the Raman spectra of p-nitroanisole (pNA) and mesitylene. Under dynamic heating conditions, a large apparent temperature difference (ΔT) of over 100 °C was observed between the polar pNA solute and the nonpolar mesitylene solvent. This represents the first direct measurement of the selective microwave heating process. The magnitude of the selective microwave heating was affected by the properties of the agglomerated pNA. As the concentration of the pNA increases, the magnitude of the selective heating of the pNA was observed to decrease. This is explained by the tendency of the pNA dipoles to orient in an antiparallel fashion in the aggregates as measured by the Kirkwood g value, which decreased with increasing concentration. This effect reduces the net dipole moment of the agglomerates, which decreases the microwave absorption. After the radiation was terminated, the effective temperature of the dipolar molecules returned slowly to that of the medium. The slow heat transfer was modeled successfully by treating the solutions as a biphasic solvent/solute system. Based on modeling and the fact that the agglomerate can be heated above the boiling temperature of the solvent, an insulating layer of solvent vapor is suggested to form around the heated agglomerate, slowing convective heat transfer out of the agglomerate. Furthermore, this is an effect unique to microwave heating.

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

Helium effects and bubbles formation in irradiated Ti 3 SiC 2

Ti 3 SiC 2 is a potential structural material for nuclear reactor applications. However, He irradiation effects in this material are not well understood, especially at high temperatures. Here, we compare the effects of He irradiation in Ti 3 SiC 2 at room temperature (RT) and at 750 °C. Irradiation at 750 °C was found to lead to extremely elongated He bubbles that are concentrated in the nano-laminate layers of Ti 3 SiC 2 , whereas the overall crystal structure of the material remained intact. In contrast, at RT, the layered structure was significantly damaged and highly disordered after irradiation. Our study reveals that at elevated temperatures, the unique structure of Ti 3 SiC 2 can accommodate large amounts of He atoms in the nano-laminate layer, without compromising the structural stability of the material. The structure and the mechanical tests results show that the irradiation induced swelling and hardening at 750 °C are much smaller than those at RT. Overall, these results indicate that Ti 3 SiC 2 has an excellent resistance to accumulation of radiation-induced He impurities and that it has a considerable tolerance to irradiation-induced degradation of mechanical properties at high temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Assessing hybrid vigour using the thermal sensitivity of physiological trade-offs in tiger salamanders

Hybridization between species affects biodiversity and population sustainability in numerous ways, many of which depend on the fitness of the hybrid relative to the parental species. Hybrids can exhibit fitter phenotypes compared to the parental lineages, and this ‘hybrid vigour’ can then lead to the extinction of one or both parental lines. In this study, we analysed the relationship between water loss and gas exchange to compare physiological performance among three tiger salamander genotypes—the native California tiger salamander (CTS), the invasive barred tiger salamanders (BTS) and CTS × BTS hybrids across multiple temperatures (13.5°C, 20.5°C and 23.5°C). We developed a new index of performance, the water-gas exchange ratio (WGER), which we define as the ratio of gas exchange to evaporative water loss (μL V O 2 /μL H 2 O). The ratio describes the ability of an organism to support energetically costly activities with high levels of gas exchange while simultaneously limiting water loss to lower desiccation risk. We used flow through respirometry to measure the thermal sensitivity of metabolic rate and resistance to water loss of each salamander genotype to compare indices of physiological performance. We found that temperature had a significant effect on metabolic rate and resistance to water loss, with both traits increasing as temperatures warmed. Across genotypes, we found that hybrids have a higher WGER than the native CTS, owing to a higher metabolic rate despite having a lower resistance to water loss. These results provide a greater insight into the physiological mechanisms driving hybrid vigour and offer a potential explanation for the rapid spread of salamander hybrids. More broadly, our introduction of the WGER may allow for species- or lineage-wide comparisons of physiological performance across changing environmental conditions, highlighting the insight that can be gleaned from multitrait analysis of organism performance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Transport and Imaging of Novel Phases of Moiré Quantum Matter

Moiré materials open an entirely new platform for exploring the interplay between band structure, interactions, symmetry and topology. Strong effects of interaction can result from antiferromagnetic correlations as is commonly found in high temperature superconductors. Alternatively, the effects of interactions can be strengthened by reducing the role of kinetic energy as is commonly done in quantum Hall systems. Interestingly, moiré materials are a new class of materials where both types of effects can be present simultaneously, even at zero magnetic field, leading to a plethora of new correlated topological phases. Here we plan to harness the expertise of our groups in synthesis, fabrication, and novel measurement techniques to unravel and elucidate some of the mysteries of moiré materials. Our goal in this proposal has been to deepen our understanding of correlated phases in moiré materials using a variety of experimental tool developed in the PI’s labs. We used thermodynamic probes based on local and global electrostatic sensing to provide direct information on compressibility, entropy, magnetization and topology. Revealing the fundamental principles of correlated topological matter may pave the way towards a new class of materials with superior electronic characteristics with possible application in quantum science, engineering and energy harvesting platforms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Analytical modeling and simulation of electrical contact resistance for elastic rough electrode surface contact including frictional temperature rise

An improved electrical contact resistance (ECR) model for elastic rough electrode contact is proposed, incorporating the effects of asperity interactions and temperature rise by frictional and joule heating. The analytical simulation results show that the ECR decreases steeply at the beginning of the contact between Al and Cu. However, it becomes stabilized after reaching a specific contact force. It is also found that the longer elapsed sliding contact time, the higher ECR due to the increase in electrical resistivity of electrode materials by the frictional temperature rise at the interface. The effects of surface roughness parameters on ECR are studied through the 3 2 full-factorial design-of-experiment analysis. Based on the two representative roughness parameters, i.e., root-mean-square (rms) roughness and asperity radius, their individual and coupled effects on the saturated ECR are examined. The saturated ECR increases with the rms roughness for a rough machined surface condition, but it is hardly affected by the asperity radius. On the other hand, the saturated ECR increases with both the rms roughness and the asperity radius under a smooth thin film surface condition.

42 ENGINEERING↗
DOE OSTI2025

Influence of implantation temperature and He implantation-induced defects on morphological evolution of co-deposited Cu-Mo nanocomposites

Here, we investigate the effect of high-temperature helium (He) implantation on microstructural evolution in physical-vapor-co-deposited nanocomposite thin films of copper (Cu) and molybdenum (Mo). The microstructure morphologies of He-implanted and He-free domains are characterized using transmission electron microscopy and statistical analysis. High implantation temperatures (500°C and 750°C) lead to coarsening of Cu and Mo domains and their eventual reorientation. The microstructure evolution in He-implanted and He-free domains is comparable, indicating that implantation-induced defects do not accelerate the coarsening of the nanocomposite as compared to annealing alone. This observation contrasts with previously reported effects of implantation-induced defects on single-phase nanocrystalline metals, which include enhancement of grain growth by increasing self-diffusivity or its inhibition by pinning of grain boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Isotope effect and critical magnetic fields of superconducting YH 6 : A Migdal-Eliashberg theory approach

The emergence of near-ambient temperature superconductivity under pressure in metal hydride systems has motivated a desire to further understand such remarkable properties, specifically critical magnetic fields. Here, YH 6 is suggested to be a departure from conventional superconductivity, due to apparent anomalous behavior. Using density functional calculations in conjunction with Migdal-Eliashberg theory we show that in YH 6 the critical temperature and the isotope effect under pressure, as well as the high critical fields, are consistent with strong-coupling conventional superconductivity, a property anticipated to extend to other related systems. Furthermore, strong-coupling corrections occur to the expected BCS values for the isotope effect coefficient (α), Ginzburg-Landau parameter [κ 1 ⁡(T)], London penetration depth [λ L (T)], electromagnetic coherence length [ξ⁡(T)], and the energy gap (Δ 0 ).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗