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Materials Data on ReB by Materials Project

ReB crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Re3+ is bonded in a 5-coordinate geometry to five equivalent B3- atoms. There are a spread of Re–B bond distances ranging from 2.17–2.27 Å. B3- is bonded in a 6-coordinate geometry to five equivalent Re3+ and one B3- atom. The B–B bond length is 1.78 Å.

36 MATERIALS SCIENCE↗

Materials Data on Y(ReB)4 by Materials Project

Y(ReB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve equivalent Re and twelve equivalent B atoms. There are four shorter (3.08 Å) and eight longer (3.19 Å) Y–Re bond lengths. There are eight shorter (3.04 Å) and four longer (3.29 Å) Y–B bond lengths. Re is bonded in a 5-coordinate geometry to three equivalent Y and five equivalent B atoms. There are three shorter (2.22 Å) and two longer (2.34 Å) Re–B bond lengths. B is bonded in a 6-coordinate geometry to three equivalent Y, five equivalent Re, and one B atom. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗

Materials Data on La(ReB)4 by Materials Project

La(ReB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to twelve equivalent Re and twelve equivalent B atoms. There are four shorter (3.11 Å) and eight longer (3.23 Å) La–Re bond lengths. There are eight shorter (3.09 Å) and four longer (3.27 Å) La–B bond lengths. Re is bonded in a 5-coordinate geometry to three equivalent La and five equivalent B atoms. There are a spread of Re–B bond distances ranging from 2.23–2.35 Å. B is bonded in a 6-coordinate geometry to three equivalent La, five equivalent Re, and one B atom. The B–B bond length is 1.85 Å.

36 MATERIALS SCIENCE↗

Novel Class of Rhenium Borides Based on Hexagonal Boron Networks Interconnected by Short B 2 Dumbbells

Transition metal borides are known due to their attractive mechanical, electronic, refractive, and other properties. A new class of rhenium borides was identified by synchrotron single-crystal X-ray diffraction experiments in laser-heated diamond anvil cells between 26 and 75 GPa. Recoverable to ambient conditions, compounds rhenium triboride (ReB 3 ) and rhenium tetraboride (ReB 4 ) consist of close-packed single layers of rhenium atoms alternating with boron networks built from puckered hexagonal layers, which link short bonded (~ 1.7 angstrom) axially oriented B 2 dumbbells. The short and incompressible Re-B and B-B bonds oriented along the hexagonal c-axis contribute to low axial compressibility comparable with the linear compressibility of diamond. Sub-millimeter samples of ReB 3 and ReB 4 were synthesized in a large-volume press at pressures as low as 33 GPa and used for material characterization. Crystals of both compounds are metallic and hard (Vickers hardness, H V = 34(3) GPa). Geometrical, crystal-chemical, and theoretical analysis considerations suggest that potential ReB x compounds with x > 4 can be based on the same principle of structural organization as in ReB 3 and ReB 4 and possess similar mechanical and electronic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Exploring the hardness and high-pressure behavior of osmium and ruthenium-doped rhenium diboride solid solutions

Rhenium diboride (ReB 2 ) exhibits high differential strain due to its puckered boron sheets that impede shear deformation. Here, we demonstrate the use of solid solution formation to enhance the Vickers hardness and differential strain of ReB 2 . ReB 2 -structured solid solutions (Re 0.98 Os 0.02 B 2 and Re 0.98 Ru 0.02 B 2 , noted as “ReOsB 2 ” and “ReRuB 2 ”) were synthesized via arc-melting from the pure elements. In-situ high-pressure radial x-ray diffraction was performed in the diamond anvil cell to study the incompressibility and lattice strain of ReOsB 2 and ReRuB 2 up to ~56 GPa. Both solid solutions exhibit higher incompressibility and differential strain than pure ReB 2 . However, while all lattice planes are strengthened by doping osmium (Os) into the ReB 2 structure, only the weakest ReB 2 lattice plane is enhanced with ruthenium (Ru). These results are in agreement with the Vickers hardness measurements of the two systems, where higher hardness was observed in ReOsB 2 . The combination of high-pressure studies with experimentally observed hardness data provides lattice specific information about the strengthening mechanisms behind the intrinsic hardness enhancement of the ReB 2 system.

36 MATERIALS SCIENCE↗

Foil bearings

The rolling element bearings (REB's) which support many turbomachinery rotors offer high load capacity, low power requirements, and durability. Two disadvantages of REB's are: (1) rolling or sliding contact within the bearing has life-limiting consequences; and (2) REB's provide essentially no damping. The REB's in the Space Shuttle Main Engine (SSME) turbopumps must sustain high static and dynamic loads, at high speeds, with a cryogenic fluid as lubricant and coolant. The pump end ball bearings limit the life of the SSME high pressure oxygen turbopump (HPOTP). Compliant foil bearing (CFB) manufacturers have proposed replacing turbopump REB's with CFB's CFB's work well in aircraft air cycle machines, auxiliary power units, and refrigeration compressors. In a CFB, the rotor only contracts the foil support structure during start up and shut down. CFB damping is higher than REB damping. However, the load capacity of the CFB is low, compared to a REB. Furthermore, little stiffness and damping data exists for the CFB. A rotordynamic analysis for turbomachinery critical speeds and stability requires the input of bearing stiffness and damping coefficients. The two basic types of CFB are the tension-dominated bearing and the bending-dominated bearing. Many investigators have analyzed and measured characteristics of tension-dominated foil bearings, which are applied principally in magnetic tape recording. The bending-dominated CFB is used more in rotating machinery. This report describes the first phase of a structural analysis of a bending-dominated, multileaf CFB. A brief discussion of CFB literature is followed by a description and results of the present analysis.

Elrod, David A.↗

Large deflection analysis of a tension-foil bearing

The rolling element bearings (REB's) which support many turbomachinery rotors offer high load capacity, low power requirements, and durability. Two disadvantages of REB's are as follows: rolling or sliding contact within the bearing has life-limiting consequences; and REB's provide essentially no damping. The REB's in the Space Shuttle Main Engine (SSME) turbopumps must sustain high static and dynamic loads, at high speeds, with a cryogenic fluid as lubricant and coolant. The pump end ball bearings limit the life of the SSME high pressure oxygen turbopump (HPOTP). Compliant foil bearing (CFB) manufacturers have proposed replacing turbopump REB's with CFB's. CFB's work well in aircraft air cycle machines, auxiliary power units, and refrigeration compressors. In a CFB, the rotor only contacts the foil support structure during start up and shut down. CFB damping is higher than REB damping. However, the load capacity of the CFB is low, compared to a REB. Furthermore, little stiffness and damping data exist for the CFB. A rotordynamic analysis for turbomachinery critical speeds and stability requires the input of bearing stiffness and damping coefficients. The two basic types of CFB are the tension-dominated bearing and the bending-dominated bearing. Many investigators have analyzed and measured characteristics of tension-dominated foil bearings, which are applied principally in magnetic tape recording. The bending-dominated CFB is used more in rotating machinery. Recently, a new tension-foil bearing configuration has been proposed for turbomachinery applications.

Elrod, David A.↗

Toward Verification of RANS Simulations of the T-Tube Modular Divertor Using Large Eddy Simulations of Impinging Turbulent Plane Jets

Turbulent impinging jets have been proposed to cool high heat flux plasma-facing components such as the solid tungsten target plates of the divertor in long-pulse magnetic fusion energy reactors. In particular, the T-tube modular divertor, originally developed by the ARIES Team, consists of two concentric cylindrical tubes where helium flows through a slot in the inner tube, forming an approximately planar jet that impinges upon and cools the inner surface of the pressure boundary (namely, the outer tube) and the ~15-cm 2 plasma-facing W target. The objective of this work is to demonstrate that large eddy simulations (LESs) accurately simulate the thermal transport in canonical flows that comprise the cooling flow in the T-tube, as well as validate temperatures from LES with experimental measurements in a simplified T-tube geometry. Wall‑resolved LESs, validated by experimental data and verified by direct numerical simulations (DNSs), provide benchmark data for two canonical flows in the T‑tube, namely, planar impinging and wall jets, for Reynolds numbers Re B = 4 × 10 3 to 2 × 10 4 . Our LES results are within 4% to 12% root-mean-square error (RMSE) of surface Nusselt number distributions (Nu) from experiments and DNSs. The validated LES results are then used as the ground truth to evaluate four Reynolds‑averaged Navier-Stokes (RANS) turbulence closures, namely, the k‑ω SST, realizable k‑ε, GEKO, and γ‑SST models. The k‑ω SST model has the best overall performance in terms of heat transfer, giving surface Nu within 12% RMSE of the LES results for high‑ReB impinging jets and reduced overprediction in the wall‑jet region. The GEKO model with default constants has the next best performance, providing slightly better Nu predictions for low ReB impinging jets (versus k-ω SST) but worse overall performance over the full range of ReB studied here. The realizable k‑ε turbulence model significantly overestimates turbulence near the stagnation point, while the γ‑SST model suppresses near‑wall production, biasing the simulations toward simulating laminar surface heat transfer. Simulations of the simplified T‑tube show that LES and RANS simulations with the k‑ω SST model give nearly identical average heat transfer coefficients (HTCs) over the impingement surface. The realizable k‑ε model predicts significantly lower wall temperatures due to overestimation of HTC in the outlet flow.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Shear strength measurements and hydrostatic compression of rhenium diboride under high pressures

Shear strength measurements have been carried out on rhenium diboride, ReB 2 , to a pressure of 74 GPa using a Radial X-ray Diffraction (R-XRD) technique in a diamond anvil cell using platinum as an internal x-ray pressure standard. The R-XRD result has provided a unique insight into the deformation of hexagonal crystal lattice under non-hydrostatic compression and variation of shear strength with increasing pressure. From R-XRD data, we have estimated hydrostatic component of compression to determine an equation of state of rhenium diboride yielding a bulk modulus of K 0 = 366 ± 25 GPa with a pressure derivative $K^{'}_{0}$ = 4.3 ± 0.5 in good agreement with hydrostatic density functional theory calculations. Here, the average lower bound of shear strength (τ) from various diffraction planes was then calculated using the measured interplanar d-spacing (d m ) and hydrostatic component of d-spacing (d p ) to be shown to approach 6.7 ± 0.4 GPa at 70 GPa. Our results show that the anisotropic compression effects observed in ReB 2 under hydrostatic compression are correlated to electronic structure changes under compression as predicted by theoretical calculations.

36 MATERIALS SCIENCE↗

An inter-comparison of surface energy flux measurement systems used during FIFE, 1987

During the first International Satellite Land Surface Climatology Program Field Experiment (FIFE-87), surface energy fluxes were measured at 22 flux sites by nine groups of scientists using different measuring systems. A rover Bowen ratio station was taken to nearly all the flux stations to serve as a reference for estimating the instrument related differences. The rover system was installed within a few meters from the host instrument of a site. Net radiation, Bowen ratio, and latent heat fluxes were compared between the rover and the host for the stations visited. Linear regression analysis was used to examine the relationship between rover measurements and host measurements. These inter-comparisons are needed to examine the influence of instrumentation on measurement uncertainty. Highly significant effects of instrument type were detected from these comparisons. Instruments of the same type showed average differences of less than 5 percent for net radiation, 10 percent for Bowen ratio, and 6 percent for latent heat flux. The corresponding average differences for different types of instruments can be up to 10, 30, and 20 percent respectively. The Didcot net radiometer gave higher net radiation while the Swissteco type showed lower values, as compared to the corrected REBS model. The 4-way components methed and the Thornswaite type give similar values to the REBS. The SERBS type Bowen ratio systems exhibit slightly lower Bowen ratios and thus higher latent heat fluxes, compared to the AZET systems. Eddy correlation systems showed slightly lower latent heat flux in comparison to the Bowen ratio systems.

Nie, D.↗

An intercomparison of surface energy flux measurement systems used during FIFE 1987

During FIFE 1987, surface energy fluxes were measured at 22 flux sites by nine groups of scientists using different measuring systems. A rover Bowen ratio station was taken to 20 of the flux stations to serve as a reference for estimating the instrument-related differences. The rover system was installed within a few meters from the host instrument of a site. Using linear regression analysis, net radiation, Bowen ratio, and latent heat fluxes were compared between the rover measurements and the host measurements. The average differences in net radiation, Bowen ratio, and latent heat flux from different types of instruments can be up to 10, 30, and 20 percent, respectively. The Didcot net radiometer gave higher net radiation while the Swissteco type showed lower values, as compared to the corrected radiation energy balance system (REBS) model. The four-way components method and the Thornthwaite type give similar values to the REBS. The surface energy radiation balance systems type Bowen ratio systems exhibit slightly lower Bowen ratios and thus higher latent heat fluxes, compared to the arid zone evapotranspiration systems. Eddy correlation systems showed slightly lower latent heat flux in comparison to the Bowen ratio systems. It is recommended that users of the flux data take these differences into account.

Nie, D.↗

Analysis of Data Fusion Between Waveform Events and Radionuclide Detections Reported in 2021 by the International Data Centre

During this project, we assessed the percentage of events reported by the International Data Centre (IDC) that are candidates for evaluation using data fusion methods. We calculated the percentage of waveform (seismic, hydroacoustic, infrasound, SHI) events that may be associated with radionuclide (RN) detections and vice versa. For this task, data fusion means identifying RN detections that may be associated with SHI events. The task of producing a fused SHI and RN bulletin is included in the IDC operational manual. As of 2022, the production of a fused event bulletin remains incomplete, largely because methods for producing the bulletin are under development. Nonetheless, simple methods for data fusion have been developed and preliminary software tools are available at the IDC to associate SHI events and RN detections. This report is a first look at the percentage of SHI events that may be candidates for fusion with RN detections or bulletins. One year of IDC bulletin data (2021) is considered in this report. It is important to note that there were no known nuclear explosions during this time period. Hence, we expect that events during this time period would generate SHI and RN signals. If many SHI events are candidates for fusion with RN data, greater priority should be placed on establishing screening procedures before and/or during the fusion process. By contrast, if the number of candidate events is diminishingly small, then data fusion is not a driver for further development of event or detection screening at the IDC. LLNL reviewed the events reported in the Standard Event Bulletin (SEB) and determined which events are candidates for fusion with the Reviewed Radionuclide Reports (RRR). Much of the work involves establishing a metric or metrics for determining whether a Reviewed Event Bulletin (REB) event is a candidate for data fusion.

58 GEOSCIENCES↗

Strong Induced Circular Dichroism in a Hybrid Lead‐Halide Semiconductor Using Chiral Amino Acids for Crystallite Surface Functionalization

Abstract Chirality is a desired property in functional semiconductors for optoelectronic, catalytic, and spintronic applications. Here, introducing enantiomerically‐pure 3‐aminobutyric acid (3‐ABA) into thin films of the 1D semiconductor dimethylammonium lead iodide (DMAPbI 3 ) is found to result in strong circular dichroism (CD) in the optical absorption. X‐ray diffraction and grazing incidence small angle X‐ray scattering (GISAXS) are applied to gain molecular‐scale insights into the chirality transfer mechanism, which is attributed to a chiral surface modification of DMAPbI 3 crystallites. This study demonstrates that the CD signal strength can be controlled by the amino‐acid content relative to the crystallite surface area. The CD intensity is tuned by the composition of the precursor solution and the spin‐coating time, thereby achieving anisotropy factors ( g abs ) as high as 1.75 × 10 –2 . Grazing incidence wide angle scattering reveals strong preferential ordering that can be suppressed via tailored synthesis conditions. Different contributions to the chiroptical properties are resolved by a detailed analysis of the CD signal utilizing an approach based on the Mueller matrix model. This report of a novel class of chiral hybrid semiconductors with precise control over their optical activity presents a promising approach for the design of circularly polarized light detectors and emitters.

36 MATERIALS SCIENCE↗