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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Optimization of the N ∥ Upshift in the DIII-D high field side lower hybrid current drive experiment

High field side lower hybrid current drive (LHCD) is one potential candidate for efficient non-inductive current drive in tokamak power plants, and the first test of this technology will occur on the DIII-D tokamak during the 2024 campaign. Previous LFS launch experiments operated in the multi-pass regime and relied on scrape-off layer interactions to close the spectral gap. In the DIII-D experiment, single-pass damping is achievable via an upshift in the parallel refractive index N ∥ caused by mode converting twice (slow → fast → slow). This mode conversion affects the ray trajectories and can lead to enhanced N ∥ upshift depending on where mode conversion occurs. Compared to multi-pass absorption experiments, the optimization of launched N ∥ and plasma parameters can be counter-intuitive: increased density may increase efficiency and smaller N ∥,launch tend to damp closer to the separatrix. A hard x-ray camera installed to measure the bremsstrahlung (50–250 keV) radiation from LHCD-generated fast electrons is capable of verifying the trends reporting in this paper through comparison to the ray-tracing/Fokker–Planck codes GENRAY/CQL3D.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Effect of grain refinement on high temperature steam oxidation of an FeCrAl alloy

FeCrAl alloys are promising candidates to replace Zr alloys as fuel cladding materials in nuclear light-water reactors. Grain refinement has been indicated to improve irradiation resistance. To enhance corrosion resistance as well, the effects of grain refinement on steam corrosion behavior were investigated in this work. Samples of Kanthal D alloy (Fe-21Cr-5Al) with two different grain sizes (coarse-grained and ultrafine-grained) were exposed to steam at 1200 °C for 2 hrs. In conclusion, results indicate improved steam corrosion resistance in ultrafine-grained Kanthal D with formation of a thinner protective Al oxide layer and the presence of a thin underlying Cr oxide layer.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Stereolithography additive manufacturing of photoaligned liquid crystal elastomers

A method of forming a three-dimensional structure of liquid crystal (LC) elastomers includes contacting a resin layer of LC oligomers with a layer of photoalignment material, and exposing a portion of photoalignment material to light for aligning the portion of photoalignment material in a first orientation. The LC oligomers adjacent the illuminated portion of photoalignment material align to the first orientation of the illuminated portion. The portion of aligned LC oligomers of the resin layer are cured. Operations for forming additional layers include creating a relative movement of the resin layer away from the photoalignment material, contacting another resin layer with the photoalignment material, and exposing another portion of photoalignment material to light for aligning the photoalignment material in a different orientation. The LC oligomers adjacent the illuminated portion of photoalignment material align to the different orientation, and the portion of aligned LC oligomers of the resin layer are cured.

Moran, Bryan D.↗
DOE OSTI2020

(Oxy)hydroxides Formed on Aluminum Fuel Materials After Irradiation and Long-Term Wet Storage - 20354

The aluminum cladding of research-reactor fuel experiences general corrosion when in contact with water during in-reactor service and post-discharge wet storage, resulting in the formation of adherent aluminum (oxy)hydroxide films. These (oxy)hydroxides contain chemically-bound water that poses challenges for extended dry storage due to the risk of thermal or radiolytic decomposition releasing free water and/or hydrogen and oxygen gases. This study describes characterization of the (oxy)hydroxides present on several aluminum materials used in reactor operation and subsequently stored wet in the L-Basin storage facility at the Savannah River Site (SRS) for an extended period. Characterization data providing insight into the loading, composition, and morphology of (oxy)hydroxides to be expected on service-exposed aluminum cladding provides valuable benchmarks for designing adequate drying and dry-storage approaches. This work is part of a broader investigation to address knowledge gaps and technical data needs for dry storage of aluminum-clad spent nuclear fuel (ASNF), which included in-lab growth of (oxy)hydroxide films on aluminum alloy substrates to investigate formation behavior, investigation of drying methods to remove existing (oxy)hydroxides from ASNF cladding, and measurement of radiolytic yield of hydrogen from (oxy)hydroxide powders and films. In this study, (oxy)hydroxide films were characterized for three aluminum-alloy materials used in reactors and subsequently stored wet for up to approximately 40 years in L-Basin at SRS: one cropping from a Missouri University Research Reactor (MURR) fuel element (Al-6061 alloy), one cropping from a Universal Sleeve Housing (USH) (Al-6063 alloy), and one Mark-16B fuel assembly (either Al-6061 or Al- 6063). The USH and Mark-16B were used in SRS production reactors. Characterization of the as-received (oxy)hydroxides included scanning electron microscopy (SEM) in both plan-view and cross-section to characterize the (oxy)hydroxide layer's morphology, thickness, and structure. X-ray diffraction (XRD) was used to identify the chemical composition and distinguish between the various aluminum (oxy)hydroxides known to form under reactor and storage conditions. XRD analysis revealed both bayerite (Al(OH)3) and boehmite (AlOOH) on the surface of the MURR and USH samples, as well as bayerite, boehmite, and gibbsite (another Al(OH)3 polymorph) on the surface of the Mark-16B sample. The aluminum trihydroxides, bayerite and gibbsite, are typically associated with corrosion in low-temperature (<80 deg. C) water, while boehmite is expected to form at higher water temperature (>80 deg. C). The presence of bayerite on the USH, which is believed to have operated close to 90 deg. C, suggests that boehmite formed during in-reactor exposure was not protective against further hydroxide growth in low-temperature wet storage. Cross-section scanning electron microscopy (SEM) showed total (oxy)hydroxide layer thicknesses of ∼5- 10 μm for the MURR and ∼5-15 μm for the Mark-16B. The thickness of the USH's (oxy)hydroxide layer was indiscernible by the current mounting and imaging method, despite plan-view SEM and XRD confirming the presence of an (oxy)hydroxide layer. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Polymer Solar Cells with 18.74% Efficiency: From Bulk Heterojunction to Interdigitated Bulk Heterojunction

The most popular approach to fabricating organic solar cells (OSCs) is solution processing a mixture of donor (D) and acceptor (A) materials into an active layer with a bulk heterojunction (BHJ) nanostructure. In this work, it is demonstrated that the interdigitated heterojunction (IHJ) is a more suitable nanostructure of the active layer for high-performance OSCs whereas it is a long standing challenge to realize well-defined IHJ structures. Here, a facile and versatile sequential solution processing method is developed to produce an IHJ nanostructure with power conversion efficiency reaching 18.74% (18.10% for BHJ the counterpart) by fabricating a donor film with nanopores created by a wax additive, sequentially casting the acceptor on top of infiltrating the nanopores. Compared to the BHJ, the IHJ structure with an interpillar distance within the exciton diffusion length can afford a large bulk D/A interface for efficient exciton dissociation with a minimized charge recombination while free electrons and holes can transport to the respective electrodes through more straightforward pathways, thus enhance performance. Furthermore, the D or A phase in the IHJ device contacts with only one electrode, which can prevent shunting between the anode and cathode and facilitate the industrial mass production of OSCs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hybrid RANS-LES of the Atmospheric Boundary Layer for Wind Farm Simulations: Preprint

Wind farm simulations often do not accurately represent wake-atmospheric boundary layer (ABL) interactions, blade boundary layer (BL) dynamics, and turbine-turbine interactions. In this work, we use Active Model Split (AMS), a new hybrid Reynolds-Averaged Navier Stokes (RANS)-large eddy simulation (LES) model, which is well suited to capture these effects because the model can (i) accurately simulate the ABL with the Coriolis effect, (ii) is accurate in adverse pressure gradients such as those near wind turbine blades, and (iii) has sufficiently low computational cost to simulate multiple turbines while resolving the blade BL. For simplicity and consistency we develop AMS to be used throughout the domain rather than in a zonal method. We implement our work in the massively parallel flow solver, Nalu-Wind, so that our model can access the compute resources needed for blade-resolved simulations of multiple wind turbines. To accomplish these aims, we modify the baseline AMS by changing the RANS contribution to SST k - omega with a length scale limiter, adding the Coriolis effect, and developing an appropriate wall treatment. We show that AMS of the ABL with the Coriolis effect matches LES reference results better than those obtained with RANS. We describe our plans to add buoyancy effects and wind turbines to our AMS simulations.

atmospheric boundary layer↗
DOE OSTI2024

AFM Special Issue Summary - Integrating Surface Flux with Boundary Layer Measurements

To help bridge science topics related to land-atmosphere interactions, we organized a virtual special issue in this journal (Agricultural and Forest Meteorology [AFM]) entitled, “Land-Atmosphere Interactions: Integrating Surface Flux with Boundary Layer Measurements.” The motivation for the special issue was driven by existing disciplinary barriers between research areas that all address land-atmosphere interactions. In particular, it addressed research silos between those who study features of the land surface, surface fluxes (including water, energy, and trace gases), atmospheric boundary layer growth and thermodynamics, and atmospheric composition and aerosols. The special issue sought to bring these communities together to integrate multiple observations across the soil-vegetation-atmosphere continuum with the aim of 1) improving broader understanding of land-atmosphere interactions, feedbacks, and coupling, 2) fostering new collaborations between atmospheric and surface flux scientists, and 3) identifying new paths for integrative research. In this report we provide an overview and synthesis of the special issue.

58 GEOSCIENCES↗
DOE OSTI2020

High Performance GaAs Solar Cells Grown at High Growth Rates by Atmospheric-Pressure Dynamic Hydride Vapor Phase Epitaxy

We report GaAs solar cells grown at rates exceeding 300 um/h by atmospheric-pressure dynamic hydride vapor phase epitaxy (D-HVPE). The surface morphology of the GaAs layers grown at those rates is smooth, with root mean square surface roughness of < 1.4 nm. We grew GaAs solar cells at rates from 35 - 309 um/h with negligible degradation in open circuit voltages (VOC), which ranged from 1.04 - 1.07 V. We showed the slight decrease in VOC is due to lack of doping optimization at higher growth rates. Deep level transient spectroscopy measurements showed low point defect densities that increases slightly with growth rate from 35 - 309 um/h. The low point defect concentrations and the high VOCs indicate that high material quality can be maintained at these extremely high growth rates, enabling the deposition of high efficiency cells in mere seconds instead of hours.

14 SOLAR ENERGY↗
DOE OSTI2024

Electronic structure, self-doping, and superconducting instability in the alternating single-layer trilayer stacking nickelates La 3 ⁢Ni 2 ⁢O 7

Motivated by the recently proposed alternating single-layer trilayer stacking structure for the nickelate La 3 ⁢Ni 2 ⁢O 7 , we comprehensively study this system using ab initio and random-phase approximation techniques. Here, our analysis unveils similarities between this novel La 3⁢ Ni 2 ⁢O 7 structure and other Ruddlesden-Popper nickelate superconductors, such as a similar charge-transfer gap value and orbital-selective behavior of the eg orbitals. Pressure primarily increases the bandwidths of the Ni e g bands, suggesting an enhancement of the itinerant properties of those e g states. By changing the cell volume ratio V/V 0 from 0.9 to 1.10, we found that the bilayer structure in La 3 ⁢Ni 2 ⁢O 7 always has lower energy than the single-layer trilayer stacking La 3 ⁢Ni 2 ⁢O 7 . In addition, we observe a “self-doping” effect (compared to the average 1.5 electrons per eg orbital per site of the entire structure) from the trilayer to the single-layer sublattices and this effect will be enhanced by overall electron doping. Moreover, we find a leading d x 2 -y 2 -wave pairing state that is restricted to the single layer. Because the effective coupling between the single layers is very weak, due to the nonsuperconducting trilayer in-between, this suggests that the superconducting transition temperature T c in this structure should be much lower than in the bilayer structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Ultra-clean and smoky marine boundary layers frequently occur in the same season over the southeast Atlantic

We study 41 d with daily median surface accumulation mode aerosol particle concentrations below 50 cm -3 (ultra-clean conditions) observed at Ascension Island (ASI; 7.9° S, 14.4° W) between June 2016 and October 2017 as part of the Layered Atlantic Smoke Interactions with Clouds (LASIC) campaign. Interestingly, these days occur during a period of great relevance for aerosol–cloud–radiation interactions, the southeast Atlantic (SEATL)biomass-burning season (approximately June–October). That means that these critical months can feature both the highest surface aerosol numbers, from smoke intrusion into the marine boundary layer, as well as the lowest. While carbon monoxide and refractory black carbon concentrations on ultra-clean days do not approach those on days with heavy smoke, they also frequently exceed background concentrations calculated in the non-burning season from December 2016 to April 2017. This is evidence that even what become ultra-clean boundary layers can make contact with and entrain from an overlying SEATL smoke layer before undergoing a process of rapid aerosol removal. Because many ultra-clean and polluted boundary layers observed at Ascension Island during the biomass burning season follow similar isobaric back trajectories, the variability in this entrainment is likely more closely tied to the variability in the overlying smoke rather than large-scale horizontal circulation through the boundary layer. Since exceptionally low accumulation mode aerosol numbers at ASI do not necessarily indicate the relative lack of other trace pollutants, this suggests the importance of regional variations in what constitutes an “ultra-clean” marine boundary layer. Finally, surface drizzle rates, frequencies and accumulation – as well as retrievals of liquid water path– all consistently tend toward higher values on ultra-clean days. This implicates enhanced coalescence scavenging in low clouds as the key driver of ultra-clean events in the southeast Atlantic marine boundary layer. These enhancements occur against and are likely mediated by the backdrop of a seasonal increase in daily mean cloud fraction and daily median liquid water path over ASI, peaking in September and October in both LASIC years. Therefore the seasonality in ultra-clean day occurrence seems directly linked to the seasonality in SEATL cloud properties. These results highlight the importance of two-way aerosol–cloud interactions in the region.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

The presence of Ru metal modifies the behavior of deuterium bound to pyridinic nitrogen in doped graphene-like materials

We used a combination of x-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) to investigate how the presence of a ruthenium (Ru) metal substrate modifies the N-D bond strength of the pyridinic nitrogen species in nitrogen (N)-doped graphene (Gr) on Ru(0001) compared to metal-free highly-oriented pyrolytic graphite (HOPG) substrate. The N-dopants were introduced through low-energy N+/N2+ irradiation. N is embedded in the carbon materials in two predominant configurations: as graphitic N (GN: N substituted in the hexagonal C lattice) and pyridinic N (PN: substitutional N adjacent to a C vacancy). XPS data showed that upon atomic deuterium (D) exposure at 220 K, the PN peak shifted to a higher binding energy by +1.2 eV for HOPG and +1.0 eV for N-doped graphene on Ru(0001), while the GN peak remained unchanged, indicating that the D atoms bound solely to pyridinic N. 85% of PN sites on HOPG can be saturated with D atoms, whereas only ~30% of pyridinic N sites are able to bind D atoms in N-doped Gr/Ru(0001). Our DFT analysis shows that this difference is due to the coordination of PN to Ru atoms, which necessitates bond cleavage of the N-Ru interaction prior to D atom adsorption. D begins desorbing from N-HOPG at ~573 K and is fully desorbed by ~973 K, whereas desorption from N-doped graphene on Ru(0001) begins at ~290 K, with complete desorption observed at ~700 K, indicating that the Ru metal weakens the N-D bond strength. We also studied a high-surface-area, layered, and porous N-doped carbon material, internally labeled NC900, which was synthesized by pyrolysis of glucose and graphitic carbon nitride (g-C3N4) at 1173 K. D exposure caused a +1.1 eV PN peak shift in NC900, with no change in the GN peak. Moreover, the NC900 exhibited the same desorption behavior as HOPG, demonstrating that well-defined model systems can effectively capture the behavior of more complex N-doped carbon materials.

Alupothe Gedara, Buddhika S.↗
DOE OSTI2024

3-D Geological Modeling for Numerical Flow Simulation Studies of Gas Hydrate Reservoirs at the Kuparuk State 7-11-12 Pad in the Prudhoe Bay Unit on the Alaska North Slope

Accurate reservoir evaluation requires reliable three-dimensional (3-D) geological models. Here, this study conducted 3-D geological modeling for numerical flow simulation of the B1 sand gas hydrate reservoir at the Kuparuk State 7-11-12 pad, Prudhoe Bay Unit, Alaska North Slope. The model integrates well logs, core, and seismic data to address spatial heterogeneity in geological structures and reservoir properties. Two modeling types were performed: structural framework modeling and petrophysical property modeling. For structural framework modeling, seismic data and well log markers were used to reproduce subsurface structures characterized by a normal fault system. A volume-based modeling algorithm and stair-stepping grid were applied. The resulting 3-D model comprised 2,640,000 grid cells across 264 layers, including seven fault grids. For petrophysical property modeling, total porosity was initially modeled using sequential Gaussian simulation with collocated cokriging. To reproduce the upward coarsening of the B1 sand, upscaled log-derived total porosity and a three-dimensional (3-D) trend depicting total porosity variation were used as primary and secondary data, respectively. Gas hydrate saturation distribution was modeled similarly, with secondary data from estimated porosity distribution and seismic-derived acoustic impedance map enhancing accuracy. Results indicate higher gas hydrate saturation in the upper part of the B1 sand and areas with higher acoustic impedance. Intrinsic permeability was modeled from the total porosity and clay-bound water volume, and effective permeability was derived from the gas hydrate saturation and intrinsic permeability distributions based on the “Tokyo model”. Effective permeability distributions were influenced by the total porosity, gas hydrate saturation, and intrinsic permeability. Within the same layer, higher gas hydrate saturation leads to decreased effective permeability. In total, 100 sets of multiple scenarios were prepared, providing input data for dynamic flow simulations to evaluate the effects of lateral heterogeneity in reservoir properties and the hydraulic characteristics of faults on production behavior for preassessment before the long-term production test.

58 GEOSCIENCES↗
DOE OSTI2025

Automated design of an additive manufactured compact broadband antenna for plasma reflectometry

Broadband antennas operating in the gigahertz frequency range are regularly used for plasma reflectometry diagnostics. Due to a lack of space and unique diagnostic constraints, these antennas are often custom in design and frequency range. Recent advances in additive manufacturing of high temperature copper alloys allow for expanded freedom in design of these diagnostic antennas. In this work, a heuristic simulated annealing algorithm is used alongside 3-D finite element simulation to automate the design of a double ridged rectangular horn antenna for a reflectometry diagnostic on the DIII-D tokamak. Optimization of antenna performance given the design constraints results in a compact broadband (6-20+ GHz) antenna design. Measured transmission from the additively manufactured antenna matches simulation within reasonable error, and experimental plasma electron density profiles from the DIII-D high-field side scrape-off layer are shown.

Additive manufacturing↗
DOE OSTI2023

Variation of Aliphatic Diisocyanates in Bio-Based TPUs

The utilization of bio-based materials for polymer production poses a challenge to both the industrial and academic sectors due to the availability and production costs of the necessary raw materials. Diisocyanates necessary for polyurethane synthesis have posed a particular challenge, given the paucity of natural diamine precursors for traditional phosgenation. We recently developed a phosgene-free flow chemistry methodology that allows for the safe, efficient, and scalable preparation of diisocyanates from naturally produced diacids. This chemistry broadens the potential for the development of renewable diisocyanates for a broad variety of applications. Here, we expand upon this work by demonstrating the scaled production of a panel of bio-based linear, aliphatic diisocyanates, with chain lengths ranging from four to eight carbons in good yields of 57–81% and high purity (~97%). Furthermore, these are applied to the synthesis of thermoplastic polyurethanes (TPUs) containing up to a 100% renewable carbon content. TPUs formulated using shorter carbon-chained diisocyanates displayed a higher tensile strength compared to those formulated using longer chains. Ready access to diisocyanates of varying chain length affords the ability to tailor TPU properties through careful selection of the diisocyanate, polyol, and chain extender, offering hard and soft TPUs for multiple end-use applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Neural Network‐Based Methods for Ocean Surface Wave Measurement Using Submarine Distributed Acoustic Sensing (DAS)

Two new data-driven models for estimating ocean surface waves from distributed acoustic sensing (DAS) submarine cable strain rate are developed using supervised machine learning on a 10-day data set collected offshore of Oliktok Point, Alaska. The new models were trained on target data from seafloor pressure moorings at three sites spaced evenly along 27.1 km of cable and were benchmarked against an empirical transfer function method previously used to estimate waves from DAS. A model which uses convolutional neural networks to transform 2-km frequency-wavenumber strain spectra to seafloor pressure spectra outperforms the benchmark in wave height prediction (RMSE of 0.15 vs. 0.41 m) and period prediction (0.29 vs. 0.37 s) when evaluated on a held-out test data set. When applied to a DAS data set collected on the same cable 2 years prior, the CNN-based model maintained similar significant wave height performance (RMSE = 0.23 m) relative to available satellite altimetry data. A two-hidden-layer, fully connected neural network which transforms 1-D strain spectra to seafloor pressure spectra also outperforms the benchmark in wave height prediction (RMSE of 0.19 vs. 0.41 m), but does not generalize as well to the prior data. Regression-based machine learning is useful for estimating waves from DAS data when the pressure-strain relationship varies temporally and spatially across different wave conditions. Models can be applied to DAS data to measure waves with higher spatial resolution and longer temporal coverage than traditional methods, which often measure waves only at a single point.

Davis, Jacob R. [Univ. of Washington, Seattle, WA ↗
DOE OSTI2022

Computational discovery of two-dimensional rare-earth iodides: promising ferrovalley materials for valleytronics

Two-dimensional Ferrovalley materials with intrinsic valley polarization are rare but highly promising for valley-based nonvolatile random access memory and valley filter devices. These ferromagnetic materials exhibit valleys at or near the Fermi level with intrinsic magnetism. The strong coupling between magnetism and spin–orbit coupling induces intrinsic valley polarization. Using Kinetically Limited Minimization, an unconstrained crystal structure prediction algorithm, and prototype sampling based on first-principles calculations, we have discovered new Ferrovalley materials, rare-earth iodides RI 2 , where R is a rare-earth element belonging to Sc, Y, or La-Lu, and I is Iodine. The rare-earth iodides are layered and demonstrate either 2H, 1T, or 1T d phase as the ground state in bulk, analogous to transition metal dichalcogenides (TMDCs). The calculated exfoliation energy of monolayers (MLs) is comparable to that of graphene and TMDCs, suggesting possible experimental synthesis. The MLs in the 2H phase exhibit ferromagnetism due to unpaired electrons in d and f orbitals. Throughout the rare-earth series, d bands have valley polarization at K and $\overline{K}$ points in the Brillouin zone in the vicinity of the Fermi level. Large intrinsic valley polarization in the range of 15–143 meV without external stimuli is observed in these Ferrovalley materials, which can be enhanced further by applying an in-plane bi-axial strain. These valleys can selectively be probed and manipulated for information storage and processing, potentially offering superior performance beyond conventional electronics and spintronics. Here we further show that the 2H ferromagnetic phase of RI 2 MLs possesses non-zero Berry curvature and exhibits anomalous valley Hall effect with considerable anomalous Hall conductivity. Our work will incite exploratory synthesis of the predicted Ferrovalley materials and their application in valleytronics and beyond.

2D materials↗
DOE OSTI2021

Grid resolution requirement for resolving rare and high intensity wall-shear stress events in direct numerical simulations

Turbulent signals are intermittent with large instantaneous fluctuations. Such large fluctuations lead to small Kolmogorov scales that are hard to resolve in numerical simulations [P. K. Yeung, K. R. Sreenivasan, and S. B. Pope, Effects of finite spatial and temporal resolution in direct numerical simulations of incompressible isotropic turbulence, Phys. Rev. Fluids 3, 064603 (2018)]. Here, the present paper follows the above basic logic, but instead of dissipation events in isotropic turbulence, we study wall-shear stress events in plane channel flow. Wall-shear stress fluctuations are increasingly more intermittent as the Reynolds number increases. Hence, one has to employ higher grid resolutions as the Reynolds number increases in order to resolve a given percentage of wall-shear stress events. The objective of this paper is to quantify effects of the grid resolutions on the rare and high intensity wall-shear stress events. We find that the standard grid resolution resolves about 99% of the wall-shear stress events at Re τ = 180. A slightly higher grid resolution has to be employed in order to resolve 99% of the wall-shear stress events at higher Reynolds numbers, and if the standard grid resolution is used for, e.g., a Re τ = 10000 channel flow, one resolves about 90%–95% wall-shear stress events.

42 ENGINEERING↗
DOE OSTI2021

Orbital ordering in the layered perovskite material CsVF 4

In strongly correlated electronic systems, several novel physical properties are induced by the orbital degree of freedom. In particular, orbital degeneracy near the Fermi level leads to spontaneous symmetry breaking, such as the nematic state in FeSe and the orbital ordering in several perovskite systems. Here, the novel layered perovskite material CsVF 4 , with a 3 d 2 electronic configuration, was systematically studied using density-functional theory and a multiorbital Hubbard model within the Hatree-Fock approximation. Furthermore, our results show that CsVF 4 should be magnetic, with a G-type antiferromagnetic arrangement in the a b plane and weak antiferromagnetic exchange along the c axis, in agreement with experimental results. Driven by the Jahn-Teller distortion in the VF 6 octahedra that shorten the c axis, the system displays an interesting electron occupancy d x y 1 ( d x z d y z ) 1 corresponding to the lower nondegenerate d x y orbital being half-filled and the other two degenerate d y z and d x z orbitals sharing one electron per site. We show that this degeneracy is broken and a novel d y z / d x z staggered orbital pattern is here predicted by both the first-principles and Hubbard model calculations. This orbital ordering is driven by the electronic instability associated with degeneracy removal to lower the energy.

36 MATERIALS SCIENCE↗