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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Numerical Investigation of Wall-Cooling Effect on Aero-Optical Distortions for Hypersonic Boundary Layer

Compressible wall-modeled large-eddy simulations of Mach 8 turbulent boundary-layer flows over a flat plate were carried out for the conditions of the hypersonic wind tunnel at Sandia National Laboratories. The simulations provide new insight into the effect of wall cooling on the aero-optical path distortions for hypersonic turbulent boundary-layer flows. Four different wall-to-recovery temperature ratios, 0.3, 0.48, 0.71, and 0.89, are considered. Despite the much lower grid resolution, the mean velocity, temperature, and resolved Reynolds stress profiles from the simulation for a temperature ratio of 0.48 are in good agreement with those from a reference direct numerical simulation. The normalized root-mean-square optical path difference obtained from the present simulations is compared with that from reference direct numerical simulations, Sandia experiments, as well as predictions obtained with a semi-analytical model by Notre Dame University. Here the present analysis focuses on the effect of wall cooling on the wall-normal density correlations, on key underlying assumptions of the aforementioned model such as the strong Reynolds analogy, and on the elevation angle effect on the optical path difference. Wall cooling is found to increase the velocity fluctuations and decrease the density fluctuations, resulting in an overall reduction of the normalized optical path distortion. Compared to the simulations, the basic strong Reynolds analogy overpredicts the temperature fluctuations for cooled walls. Also different from the strong Reynolds analogy, the velocity and temperature fluctuations are not perfectly anticorrelated. Finally, as the wall temperature is raised, the density correlation length, away from the wall but inside the boundary layer, increases significantly for beam paths tilted in the downstream direction.

42 ENGINEERING↗
DOE OSTI2025

Boundary scattering in topological Kondo insulator SmB 6

We have studied the effects of phonon-boundary scattering on the thermal transport of topological Kondo insulator SmB6. The studies have been performed using the 3ω method across a temperature range 3–300 K. Our results indicate that the thermal conductivity of micro-sized SmB 6 is of an order of magnitude smaller than that of a bulk single crystal. Using the Callaway model, we analyzed the low-temperature lattice thermal conductivity of the microcrystal and demonstrated that phonon scattering at the sample boundaries is a major contributor to the thermal resistance in this topological material. Furthermore, our study reveals that the temperature dependence of the lattice thermal conductivity exhibits a double-peak structure, suggesting strong phonon–phonon or phonon–defect interactions in this material, characteristic of resonant scattering. Furthermore, these findings will help in a better understanding of thermal transport in advanced materials and devices at the micro scale.

Physics - Condensed matter physics↗
DOE OSTI2020

A quantitative study of stress fields ahead of a slip band blocked by a grain boundary in unalloyed magnesium

Stress localization ahead of a slip band blocked by a grain boundary is measured for three different grain boundaries in unalloyed Mg using high-resolution electron backscatter diffraction (HR-EBSD). The results are compared with a theoretical dislocation pile-up model, from which slip system resistance and micro-Hall–Petch coefficients for different grain boundary types are deduced. The results indicate that grain boundary character plays a crucial role in determining micro-Hall–Petch coefficients, which can be used to strengthen classical crystal plasticity constitutive models to make predictions linked to the effect of grain boundary strengthening.

42 ENGINEERING↗
DOE OSTI2022

Pressure-induced shift of effective Ce valence, Fermi energy and phase boundaries in CeOs 4 Sb 12

Abstract CeOs 4 Sb 12 , a member of the skutterudite family, has an unusual semimetallic low-temperature L -phase that inhabits a wedge-like area of the field H —temperature T phase diagram. We have conducted measurements of electrical transport and megahertz conductivity on CeOs 4 Sb 12 single crystals under pressures of up to 3 GPa and in high magnetic fields of up to 41 T to investigate the influence of pressure on the different H – T phase boundaries. While the high-temperature valence transition between the metallic H -phase and the L -phase is shifted to higher T by pressures of the order of 1 GPa, we observed only a marginal suppression of the S -phase that is found below 1 K for pressures of up to 1.91 GPa. High-field quantum oscillations have been observed for pressures up to 3.0 GPa and the Fermi surface of the high-field side of the H -phase is found to show a surprising decrease in size with increasing pressure, implying a change in electronic structure rather than a mere contraction of lattice parameters. We evaluate the field-dependence of the effective masses for different pressures and also reflect on the sample dependence of some of the properties of CeOs 4 Sb 12 which appears to be limited to the low-field region.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Urbanization-induced land and aerosol impacts on storm propagation and hail characteristics

Changes in land surface and aerosol characteristics from urbanization can affect dynamic and microphysical properties of severe storms, thus affecting hazardous weather events resulting from such storms such as hail and tornado. We examine the joint and individual effects of urban land and anthropogenic aerosols of Kansas City on a severe convective storm observed during the 2015 Plains Elevated Convection At Night (PECAN) field campaign, focusing on storm evolution, convective intensity, and hail characteristics. The simulations are carried out at the cloud-resolving scale (1 km) using a version of WRF-Chem in which the spectral-bin microphysics (SBM) is coupled with the Model for Simulating Aerosol Interactions and Chemistry (MOSAIC). It is found that the urban land effect of Kansas City initiated a much stronger convective cell and the storm got further intensified when interacting with stronger turbulence induced by the urban land. The urban land effect also changed the storm path by diverting the storm toward the city mainly resulting from enhanced urban land-induced convergence in the urban area and around the urban-rural boundaries. The joint effect of urban land and anthropogenic aerosols enhances occurrences of both severe hail and significant severe hail by ~ 20% by enhancing hail formation and growth from riming. Overall the urban land effect on convective intensity and hail is relatively larger than the anthropogenic aerosol effect, but the joint effect is much notable than either of the individual effects, emphasizing the importance to consider both effects in evaluating urbanization effects.

Lin, Yun↗
DOE OSTI2024

Tokamak Disruption Simulation (Final Technical Report)

This was a multi-institutional project concerned with simulation of tokamak disruption – rapid termination of the plasma and confining magnetic field in a tokamak fusion reactor – with the aim of quantifying the physics associated with disruption mitigation. The PI’s role is as one of a group of computational scientists concerned with development of effective solution algorithms for the underlying models of magnetohydrodynamics and transport that represent the physical processes, and to develop techniques of uncertainty quantification for treating unknown aspects of the model such as boundary conditions and effects of impurities in plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Approaching the ultimate superconducting properties of (Ba,K)Fe 2 As 2 by naturally formed low-angle grain boundary networks

The most effective way to enhance the dissipation-free supercurrent in the presence of a magnetic field for type II superconductors is to introduce defects that act as artificial pinning centers (APCs) for vortices. For instance, the in-field critical current density of doped BaFe 2 As 2 (Ba122), one of the most technologically important Fe-based superconductors, has been improved over the last decade by APCs created by ion irradiation. The technique of ion irradiation has been commonly implemented to determine the ultimate superconducting properties. However, this method is rather complicated and expensive. Here, we report a surprisingly high critical current density and strong pinning efficiency close to the crystallographic c-axis for a K-doped Ba122 epitaxial thin film without APCs, achieving performance comparable to ion-irradiated K-doped Ba122 single crystals. Microstructural analysis reveals that the film is composed of columnar grains with widths of approximately 30–60 nm. The grains are rotated around the b- (or a-) axis by 1.5° and around the c-axis by –1°, resulting in the formation of low-angle grain boundary networks. This study demonstrates that the upper limit of in-field properties reached in ion-irradiated K-doped Ba122 is achievable by grain boundary engineering, which is a simple and industrially scalable manner.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The effect of Cr alloying on defect migration at Ni grain boundaries

Mass transport along grain boundaries in alloys depends not only on the atomic structure of the boundary, but also its chemical make-up. In this work, we use molecular dynamics to examine the effect of Cr alloying on interstitial and vacancy-mediated transport at a variety of grain boundaries in Ni. We find that, in general, Cr tends to reduce the rate of mass transport, an effect which is greatest for interstitials at pure tilt boundaries. However, there are special scenarios in which it can greatly enhance atomic mobility. Cr tends to migrate faster than Ni, though again this depends on the structure of the grain boundary. Further, grain boundary mobility, which is sometimes pronounced for pure Ni grain boundaries, is eliminated on the time scales of our simulations when Cr is present. We conclude that the enhanced transport and grain boundary mobility often seen in this system in experimental studies is the result of non-equilibrium effects and is not intrinsic to the alloyed grain boundary. These results provide new insight into the role of grain boundary alloying on transport that can help in the interpretation of experimental results and the development of predictive models of materials evolution.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Angle-resolved polarimetry of hybrid perovskite emission for photonic technologies

Coupling between light and matter strongly depends on the polarization of the electromagnetic field and the nature of excitations in a material. As hybrid perovskites emerge as a promising class of materials for light-based technologies such as LEDs, LASERs, and photodetectors, it is critical to understand how their microstructure changes the intrinsic properties of the photon emission process. While the majority of optical studies have focused on the spectral content, quantum efficiency and lifetimes of emission in various hybrid perovskite thin films and nanostructures, few studies have investigated other properties of the emitted photons such as polarization and emission angle. Here, we use angle-resolved cathodoluminescence microscopy to access the full polarization state of photons emitted from large-grain hybrid perovskite films with spatial resolution well below the optical diffraction limit. In this work, mapping these Stokes parameters as a function of the angle at which the photons are emitted from the thin film surface, we reveal the effect of a grain boundary on the degree of polarization and angle at which the photons are emitted. Such studies of angle- and polarization-resolved emission at the single grain level are necessary for future development of perovskite-based flat optics, where effects of grain boundaries and interfaces need to be mitigated.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Turbulent dynamo action and its effects on the mixing at the convective boundary of an idealized oxygen-burning shell

Convection is one of the most important mixing processes in stellar interiors. Hydrodynamic mass entrainment can bring fresh fuel from neighboring stable layers into a convection zone, modifying the structure and evolution of the star. Because flows in stellar convection zones are highly turbulent, multidimensional hydrodynamic simulations are fundamental to accurately capture the physics of mixing processes. Under some conditions, strong magnetic fields can be sustained by the action of a turbulent dynamo, adding another layer of complexity and possibly altering the dynamics in the convection zone and at its boundaries. In this study, we used our fully compressible S EVEN -L EAGUE H YDRO code to run detailed and highly resolved three-dimensional magnetohydrodynamic simulations of turbulent convection, dynamo amplification, and convective boundary mixing in a simplified setup whose stratification is similar to that of an oxygen-burning shell in a star with an initial mass of 25 M ⊙ . We find that the random stretching of magnetic field lines by fluid motions in the inertial range of the turbulent spectrum (i.e., a small-scale dynamo) naturally amplifies the seed field by several orders of magnitude in a few convective turnover timescales. During the subsequent saturated regime, the magnetic-to-kinetic energy ratio inside the convective shell reaches values as high as 0.33, and the average magnetic field strength is ∼10 10 G. Such strong fields efficiently suppress shear instabilities, which feed the turbulent cascade of kinetic energy, on a wide range of spatial scales. The resulting convective flows are characterized by thread-like structures that extend over a large fraction of the convective shell. The reduced flow speeds and the presence of magnetic fields with strengths up to 60% of the equipartition value at the upper convective boundary diminish the rate of mass entrainment from the stable layer by ≈20% as compared to the purely hydrodynamic case.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Effects of Vegetation and Topography on the Boundary Layer Structure above the Amazon Forest

Observational data from two field campaigns in the Amazon forest were used to study the vertical structure of turbulence above the forest. The analysis was performed using the reduced turbulent kinetic energy (TKE) budget and its associated two-dimensional phase space. Results revealed the existence of two regions within the roughness sublayer in which the TKE budget cannot be explained by the canonical flat-terrain TKE budgets in the canopy roughness sublayer or in the lower portion of the convective ABL. Data analysis also suggested that deviations from horizontal homogeneity have a large contribution to the TKE budget. Results from LES of a model canopy over idealized topography presented similar features, leading to the conclusion that flow distortions caused by topography are responsible for the observed features in the TKE budget. These results support the conclusion that the boundary layer above the Amazon forest is strongly impacted by the gentle topography underneath.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Stress localization investigation of additively manufactured GRCop-42 thin-wall structure

A full-field crystal plasticity (CP) framework is presented for the GRCop-42 alloy to study microscopic mechanical behavior and local stress heterogeneities. The microstructures of additively manufactured (AM) materials are often unique relative to conventionally processed materials, and the local thermal histories drive these differences during the build process. These thermal histories depend on the process parameters (laser power, scan speed, and scan strategy) and the part geometry. Prior research has shown that the mechanical properties of thin-walled structures can vary significantly with wall thickness due to changes in the thermal boundary conditions during manufacturing. It is, therefore, desirable to perform CP simulations based on the phenomenological constitutive model to predict the local mechanical responses induced by microstructural heterogeneities. This work generates representative microstructures based on experimentally collected grain information (i.e., texture) for grain scale stress analysis, and the material constitutive parameters are calibrated using the experimental mechanical testing data. Here, we specifically investigated the effect of crystallographic texture and grain morphologies on the size-dependent mechanical properties of AM GRCop-42. The selection of appropriate material properties for implementing an effective free surface boundary condition and the influence of adjacent buffer layers are also discussed. Analysis of local field results reveals a strong correlation between stress localization and the initial grain orientation. However, no significant relationship between the misorientation of the individual adjacent grains and the average misorientation is observed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Oxides related to cadmium telluride solar cells

Polycrystalline cadmium telluride (CdTe) is a leading material in photovoltaic technology due to its high absorption coefficient and near-optimum bandgap of 1.44 eV. It is known that CdTe film processing can promote surface oxidation depending on the growth environment and upon exposure to different oxidation conditions. For example, CdTeO3 forms when the CdTe film is treated in heated dry air, while in humid air, CdTe2O5 is detected. These oxides feature tellurium in the oxidation state +4 compared to the +2 state in CdTe. Other possible relevant oxides are CdO, TeO2, and TeO3. Using hybrid density functional calculations, we studied the electronic structure of these oxide materials and their band alignment to CdTe, which are essential parameters in the characterization of the interfaces at grain boundaries. The goal is to understand their stability and possible effects on passivating grain boundaries. The results are compared to the available experimental data.

14 SOLAR ENERGY↗
DOE OSTI2023

Defect‐Induced, Ferroelectric‐Like Switching and Adjustable Dielectric Tunability in Antiferroelectrics

Abstract Antiferroelectrics, which undergo a field‐induced phase transition to ferroelectric order that manifests as double‐hysteresis polarization switching, exhibit great potential for dielectric, electromechanical, and electrothermal applications. Compared to their ferroelectric cousins, however, considerably fewer efforts have been made to understand and control antiferroelectrics. Here, it is demonstrated that the polarization switching behavior of an antiferroelectric can be strongly influenced and effectively regulated by point defects. In films of the canonical antiferroelectric PbZrO 3 , decreasing oxygen pressure during deposition (and thus increasing adatom kinetic energy) causes unexpected “ferroelectric‐like” polarization switching although the films remain in the expected antiferroelectric orthorhombic phase. This “ferroelectric‐like” switching is correlated with the creation of bombardment‐induced point‐defect complexes which pin the antiferroelectric–ferroelectric phase boundaries, and thus effectively delay the phase transition under changing field. The effective pinning energy is extracted via temperature‐dependent switching‐kinetics studies. In turn, by controlling the concentration of defect complexes, the dielectric tunability of the PbZrO 3 can be adjusted, including being able to convert between “positive” and “negative” tunability near zero field. This work reveals the important role and strong capability of defects to engineer antiferroelectrics for new performance and functionalities.

Pan, Hao↗
DOE OSTI2025

The role of specimen size and grain boundary characteristics in the yield strength of tungsten in microtensile tests

To effectively use the measured properties from small-scale tensile tests for bulk material performance predictions, it is essential to understand the threshold of specimen size-effect strengthening and the interaction between dislocations and microstructures within miniaturized specimens. This study uses pure tungsten to investigate the size effect in terms of specimen size, grain size, and grain boundary characteristics relative to the yield strength of tungsten at room temperature. We evaluate the transition from miniaturized specimen properties to bulk properties and the deformation behavior through small-scale tensile tests of three specimen sizes (large: 80 × 100 × 233 µm³; medium: 7 × 7 × 18 µm³; and small: 2 × 2 × 5 µm³). The testing results reveal that the small and medium specimens exhibit high yield strength with ductile behavior, while the large specimens exhibit brittle failure, consistent with the room temperature strength of tungsten, indicating bulk behavior. We further explore the specimen size-effect sensitivity to yield stress and the scaling relationship between yield strength and the number of grains involved in the deformation. A power-law relationship with the exponent value of approximately -0.5 was found in the yield strength–grain number scaling, implying the Hall-Petch like behavior. A minimum of 7–17 effective grain boundaries across the tensile gauge dimension is required to accurately measure bulk properties.

36 - MATERIALS SCIENCE↗
DOE OSTI2023

A new process-based and scale-aware desert dust emission scheme for global climate models – Part I: Description and evaluation against inverse modeling emissions

Desert dust accounts for most of the atmosphere's aerosol burden by mass and produces numerous important impacts on the Earth system. However, current global climate models (GCMs) and land-surface models (LSMs) struggle to accurately represent key dust emission processes, in part because of inadequate representations of soil particle sizes that affect the dust emission threshold, surface roughness elements that absorb wind momentum, and boundary-layer characteristics that control wind fluctuations. Furthermore, because dust emission is driven by small-scale (~ 1 km or smaller) processes, simulating the global cycle of desert dust in GCMs with coarse horizontal resolutions (~ 100 km) presents a fundamental challenge. This representation problem is exacerbated by dust emission fluxes scaling nonlinearly with wind speed above a threshold wind speed that is sensitive to land-surface characteristics. Here, we address these fundamental problems underlying the simulation of dust emissions in GCMs and LSMs by developing improved descriptions of (1) the effect of soil texture on the dust emission threshold, (2) the effects of nonerodible roughness elements (both rocks and green vegetation) on the surface wind stress, and (3) the effects of boundary-layer turbulence on driving intermittent dust emissions. We then use the resulting revised dust emission parameterization to simulate global dust emissions in a standalone model forced by reanalysis meteorology and land-surface fields. We further propose (4) a simple methodology to rescale lower-resolution dust emission simulations to match the spatial variability of higher-resolution emission simulations in GCMs. The resulting dust emission simulation shows substantially improved agreement against regional dust emissions observationally constrained by inverse modeling. We thus find that our revised dust emission parameterization can substantially improve dust emission simulations in GCMs and LSMs.

54 ENVIRONMENTAL SCIENCES↗