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At least 1,495 records · Page 83

Probing the Mechanical Performance of Micro-architected Porous Structures Through In Situ Characterization and Analysis

Micropores play critical roles in both natural and man-made materials. Such pores take on a variety of shapes and sizes ranging from spherical to irregular sphere-like voids with diameters spanning from the nanometer to millimeter scales. When porous structures are mechanically loaded, the pores direct the stress around their free surfaces, altering the material’s mechanical response relative to fully dense materials. In this study, for the first time, we create micro-architected porous samples using nanolithography and investigate the role of pore morphology by conducting a series of in situ micropillar compression tests in scanning electron microscopy. The findings demonstrate that porosity is the primary factor influencing the mechanical response of these micro-architected materials, as often seen on a macroscopic level. Additionally, we observed that pore geometry had a significant impact on Young’s modulus, yield stress, and strain energy density as a secondary parameter. Then, the extracted Young’s modulus was compared to macroscopic empirical models and determined the analytical models sufficiently described the impact of porosity in the microscopic scale but failed to capture the impact of second-order parameters. Furthermore, these results suggest how porous materials can be tailored to achieve desired mechanical properties based on the engineering applications of interest.

36 MATERIALS SCIENCE↗

Comparative study between experimental measurements and model predictions of bubble rise velocity in molten LiCl-KCl

This research investigated the shape and rise velocities of gas bubbles (helium, nitrogen, argon, and krypton) in molten LiCl-KCl at 500 °C using a specialized optical visualization apparatus. The apparatus features a custom quartz rectangular prism cell housed in a furnace, enabling the application of the shadowgraph measurement technique. Bubbles with diameters between 0.45 and 3.2 mm were produced via a capillary, and their equivalent diameters and rise velocities were analyzed using high-resolution imaging and centroid tracking algorithms. Important non-dimensional parameters were calculated to characterize behavior. Bubbles with 0.03 < Eo < 1.32, 17 < Re < 718, and Mo order of 10 -11 were generated in the molten LiCl-KCl, revealing that bubbles with diameters less than 1.46 mm remain spherical, whereas those with larger diameters are ellipsoidal. The transition and oscillation onset for bubble shape occurred at larger diameters than those previously observed in air–water systems. Comparative analysis of the gas-molten salt data against existing air–water bubble rise velocity correlations highlighted inaccuracies in predictions, particularly across the different bubble regimes. An existing correlation was calibrated to the molten salt data to improve the bubble velocity predictions. In conclusion, this study contributes essential experimental data for the design and safety evaluation of molten salt reactors and offers insights for the optimization of sparge systems for fission product removal.

Bubble rise velocity↗

Spectroscopic Signature of Metal-hydroxo and Peroxo Species in K-edge X-ray Absorption Spectra

Metal-dioxygen species are important intermediates formed during dioxygen activations by metalloenzymes in various biological processes, by catalysts in fuel cells, and prior to O 2 evolution by photosystem II. In this work, we focus on manganese-porphyrin complexes using tetramesitylporphyrin ligand (TMP) to explore changes in Mn K-edge X-ray absorption spectroscopy (XAS) associated with the formation of Mn-hydroxide and Mn–O 2 peroxide species. With limited spectroscopic characterization of these compounds, Mn K β X-ray emission spectroscopy (XES), XAS, density functional theory (DFT), and time-dependent DFT (TD-DFT) analysis will enhance our understanding of their complex electronic structure. We show that the shape of the pre-edge in the K-edge Mn X-ray absorption near-edge structure (XANES) can serve as a spectroscopic signature of the Mn III -peroxo formation and thus can be used to track the presence of the side-on peroxide as an intermediate in time-resolved or in situ experiments. In conclusion, our results will help to further summarize the spectroscopic fingerprints for peroxo and hydroxo species, addressing the challenge of identifying the reactive metal species in catalytic reactions.

Extended X-ray absorption fine structure↗

The effect of elastic strains on the adsorption energy of H, O, and OH in transition metals

The influence of elastic strains on the adsorption of H, O, and OH on the (111) surfaces of 8 fcc (Ni, Cu, Pd, Ag, Pt, Au, Rh, Ir) and on the (0001) surfaces of 3 hcp (Co, Zn, Cd) transition metals was analyzed by means of density functional theory calculations. To this end, surface slabs were subjected to different strain states (uniaxial, biaxial, shear, and a combination of them) up to strains dictated by the mechanical stability limits indicated by phonon calculations. It was found that the adsorption energy followed the predictions of the d-band theory but – surprisingly – the variations in the adsorption energy only depended on the area of the adsorption hole and not on the particular elastic strain tensor applied to achieve this area. The analysis of the electronic structure showed that the applied strains did not modify the shape of the Projected Density of States (PDOS) of the d-orbitals of the transition metals but only led to a shift in the energy levels. Moreover, the presence of the adsorbates on the surfaces led to negligible changes in the PDOS. Thus, the adsorption energies were a function of the Fermi energy which in turn was associated with the change of the area of the adsorption through a general linear law that was valid for all metals. Furthermore, the information in this paper allows the immediate and accurate estimation of the effect of any elastic strain on the adsorption energies of H, O, and OH in 11 transition metals with more than half-filled d-orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Sample shape and boundary dependence of measured transverse thermal properties

In spite of increased interest in thermal Hall measurements for the analysis of insulating quantum materials, there remains large uncertainty in such measurements due to contact misalignment. In this paper, we propose that sample geometry and uncertain boundary conditions provide an additional source of uncertainty in the measurement of $D_{xy}$ or $κ_{xy}$. By running simple simulations in an open source finite-element solver, we demonstrate that measured $D_{xy}$ can be changed by a non-negligible fraction in samples with similar width and length. This geometric corrective factor depends on the distinction between a uniform heat flow and constant temperature boundary couplings to a bath. Sample geometry and boundary conditions can be accounted for through simulation or by using rectangular samples to make thermal Hall measurements more reliable and reproducible. Finally, we detail a contactless optical method for measuring $D_{xy}$ based on an existing photothermal microscope technique. This method is insensitive to the longitudinal diffusivity pollution caused by contact misalignment.

36 MATERIALS SCIENCE↗

CRNT4SBML: a Python package for the detection of bistability in biochemical reaction networks

Motivation: Signaling pathways capable of switching between two states are ubiquitous within living organisms. They provide the cells with the means to produce reversible or irreversible decisions. Switchlike behavior of biological systems is realized through biochemical reaction networks capable of having two or more distinct steady states which are dependent on initial conditions. Investigation of whether a certain signaling pathway can confer bistability involves a substantial amount of hypothesis testing. The cost of direct experimental testing can be prohibitive. Therefore, constraining the hypothesis space is highly bene?cial. One such methodology is based on Chemical Reaction Network Theory which uses computational techniques to rule out pathways that are not capable of bistability regardless of kinetic constant values and molecule concentrations. Although useful, these methods are complicated from both pureandcomputationalmathematicsperspectives.Thus,theiradoptionisverylimitedamongstbiologists. Results: We brought Chemical Reaction Network Theory approaches closer to experimental biologists by automating all the necessary steps in CRNT4SMBL. The input is based on SBML format which is the community standard for biological pathway communication. The tool parses SBML and derives C-graph representations of the biological pathway with mass action kinetics. Next steps involve an ef?cient search for potential saddle-node bifurcation points using an optimization technique. This type of bifurcation is important as it has the potential of acting as a switching point between two steady states. Finally, if any bifurcation points are present, numerical continuation analysis extends the equilibria branches for generating the diagram. Presence of an S-shaped bifurcation diagram indicates that the pathway acts as a bistable switch for the given optimization parameters. Availability: CRNT4SBML is available via the Python Package Index. The documentation can be found at https://crnt4sbml.readthedocs.io. CRNT4SBML is licensed under the Apache Software License 2.0. Contact: vladislav.petyuk@pnnl.gov

Reyes, Brandon C.↗

Inhomogeneous magnetic ordered state and evolution of magnetic fluctuations in Sr⁢(Co 1–x ⁢Ni x ) 2 ⁢P 2 revealed by 31 P NMR

SrCo 2 ⁢P 2 with a tetragonal structure is known to be a Stoner-enhanced Pauli paramagnetic metal being nearly ferromagnetic. Recently J. Schmidt et al. [Phys. Rev. B 108, 174415 (2023)] reported that a ferromagnetic ordered state is actually induced by a small Ni substitution for Co of x = 0.02 in Sr⁢(Co 1–x ⁢Ni x ) 2 ⁢P 2 where an antiferromagnetic ordered phase also appears by further Ni substitution with x = 0.06–0.35. Here, in this work, using nuclear magnetic resonance (NMR) measurements on 31 P nuclei, we have investigated how the magnetic properties change by the Ni substitution in Sr⁢(Co 1–x ⁢Ni x ) 2 ⁢P 2 from a microscopic point of view, especially focusing on the evolution of magnetic fluctuations with the Ni substitution and the characterization of the magnetically ordered states. The temperature dependencies of the 31 P spin-lattice relaxation rate divided by temperature (1/T 1 ⁢T) and Knight shift (K) for SrCo 2 ⁢P 2 are reasonably explained by a model where a double-peak structure for the density of states near the Fermi energy is assumed. Based on a Korringa ratio analysis using the T 1 and K data, ferromagnetic spin fluctuations are found to dominate in the ferromagnetic Sr⁢(Co 1–x ⁢Ni x ) 2 ⁢P 2 as well as the antiferromagnets where no clear antiferromagnetic fluctuations are observed. We also found the distribution of the ordered Co moments in the magnetically ordered states from the analysis of the 31 P-NMR spectra exhibiting a characteristic rectangular-like shape.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Spin Waves in Dirac Semimetal Ca 0.6⁢ Sr 0.4⁢ MnSb 2 Investigated with Neutrons by the Diffraction Method

The tunability of Dirac semimetals with antiferromagnetic Mn layers is of great interest. The observed sign change of interlayer magnetic coupling between CaMnBi 2 and SrMnBi 2 suggests ionic substitution as a potential tuning mechanism. If so, novel behavior near the compensation point could be expected. Here, to explore this, we study a mixed-cation analog, Ca 0.6⁢ Sr 0.4⁢ MnSb 2 , where Bi is replaced by Sb. Conventional inelastic neutron scattering is impractical due to the small crystal size (m ≈ 0.28 g) available for compositional studies; however, we find that using a neutron diffractometer with a wide-angle area detector we can obtain a good quality spin-wave signal, which is shaped by energy-momentum conservation and retains spectroscopic information even without direct energy analysis. Spin-wave modeling reveals an interlayer coupling quantitatively similar to SrMnSb 2 , indicating it is not directly tuned by ionic size and that the sign change in Bi-based compounds likely arises from the observed change in lattice symmetry. Beyond this key insight, our results present an efficient method for parametric and compositional studies of spin dynamics in small crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Unconventional gate-induced superconductivity in transition-metal dichalcogenides

Superconductivity in few-layer semiconducting transition-metal dichalcogenides (TMDs) can be induced by field-effect doping through ionic-liquid gating. While several experimental observations have been collected over the years, a fully consistent theoretical picture is still missing. Here we develop a realistic framework that combines the predictive power of first-principles simulations with the versatility and insight of Bardeen-Cooper-Schrieffer gap equations to rationalize such experiments. The multivalley nature of semiconducting TMDs is taken into account, together with the doping- and momentum-dependent electron-phonon and Coulomb interactions. Consistently with experiments, we find that superconductivity occurs when the electron density is large enough that the 𝑄 valleys get occupied, as a result of a large enhancement of electron-phonon interactions. Despite being phonon driven, the superconducting state is predicted to be sensitive to Coulomb interactions, which can lead to the appearance of a relative sign difference between valleys and thus to a 𝑠 +− character. We discuss qualitatively how such scenario may account for many of the observed physical phenomena for which no microscopic explanation has been found so far, including in particular the presence of a large subgap density of states, and the sample-dependent dome-shaped dependence of 𝑇 𝑐 on accumulated electron density. Our results provide a comprehensive analysis of gate-induced superconductivity in semiconducting TMDs, and introduce an approach that will likely be valuable for other multivalley electronic systems, in which superconductivity occurs at relatively low electron density.

2-dimensional systems↗

An Artificial Neural Network System for Photon-Based Active Interrogation Applications

Active interrogation (AI) is a promising technique to detect shielded special nuclear materials (SNMs). At the University of Michigan, we are developing a photon-based AI system that uses bremsstrahlung radiation from an electron linear accelerator (linac) as an ionizing source and stilbene organic scintillating detectors for neutron detection. Stilbene scintillators are sensitive to fast neutrons and photons and have excellent pulse shape discrimination (PSD) capabilities. The traditional charge integration (CI) method commonly used for PSD analysis eliminates piled-up pulses and relies on a particle discrimination line to separate neutrons and photons. The presence of the intense photon flux during AI creates a significant number of piled-up events in the stilbene scintillator, thereby posing a great challenge to the traditional CI method. Identifying true single neutron pulses becomes challenging due to the presence of a pile-up cloud and overlapping neutron, photon and pile-up clouds in the PSD analysis. To mitigate the effect of pulse pile up and identify true single neutron pulses from stilbene scintillators, an artificial neural network (ANN) system is developed. The developed ANN system identifies single neutron pulses and neutron-photon combinations from piled-up events. The results obtained from a 252Cf measurement in the presence of the intense photon flux show that the developed ANN system outperforms the traditional CI method. Since many piled-up events lie above the particle discrimination line, they get misclassified as neutrons by the traditional CI method resulting in 25% overestimation of the net neutron count rate during the linac pulse. The overall net neutron count rate (single and restored neutrons) during the linac pulse, estimated by the ANN system is 60% of the ground truth. Energy spectroscopy of the ANN attributed single neutron pulses further provides evidence on the detection of prompt fission neutrons from the 252Cf fission source.

42 ENGINEERING↗

Within and Among Fish Species Differences in Simulated Turbine Blade Strike Mortality: Limits on the Use of Surrogacy for Untested Species

Use of surrogacy remains a useful method for prioritizing research on representatives of at-risk groups of fishes, yet quantifiable evidence in support of its use is generally not available. Blade strike impact represents one of the most traumatic stressors experienced by fish during non-volitional movements through hydropower turbines. Here, we use data generated from laboratory trials on blade strike impact experiments to directly test use of surrogacy for salmonid and clupeid fishes. Results of logistic regression indicated that a -taxonomic (genus) variable was not a significant predictor of mortality among large rainbow trout and brook trout. Similar results were found for young-of-the-year shad species, but genus-level taxonomy was a significant predictor of mortality while species was not. Multivariate analysis of morphometric data showed that shad clustered together based on similarities in fish shape which was also closely associated with genus. Logistic regression including size as a major covariate suggested total fish length was not a significant predictor of mortality, yet dose–response data suggest differential susceptibility to lower strike velocities. We suggest that use of surrogacy among species is justifiable but should be avoided within a species since the effects of size remain unclear.

59 BASIC BIOLOGICAL SCIENCES↗

DESI Emission-line Galaxies: Unveiling the Diversity of [O II ] Profiles and Its Links to Star Formation and Morphology

We study the [O II ] profiles of emission-line galaxies (ELGs) from the Early Data Release of the Dark Energy Spectroscopic Instrument (DESI). To this end, we decompose and classify the shape of [O II ] profiles with the first two eigenspectra derived from principal component analysis. Our results show that DESI ELGs have diverse line profiles, which can be categorized into three main types: (1) narrow lines with a median width of ∼50 km s −1 , (2) broad lines with a median width of ∼80 km s −1 , and (3) two redshift systems with a median velocity separation of ∼150 km s −1 , i.e., double-peak galaxies. To investigate the connections between the line profiles and galaxy properties, we utilize the information from the COSMOS data set and compare the properties of ELGs, including star formation rate (SFR) and galaxy morphology, with the average properties of reference star-forming galaxies with similar stellar mass, sizes, and redshifts. Our findings show that, on average, DESI ELGs have a higher SFR and more asymmetrical/disturbed morphology than the reference galaxies. Moreover, we uncover a relationship between the line profiles, the excess SFR, and the excess asymmetry parameter, showing that DESI ELGs with broader [O II ] line profiles have more disturbed morphology and higher SFR than the reference star-forming galaxies. Finally, we discuss possible physical mechanisms giving rise to the observed relationship and the implications of our findings on the galaxy clustering measurements, including the halo occupation distribution modeling of DESI ELGs and the observed excess velocity dispersion of the satellite ELGs.

79 ASTRONOMY AND ASTROPHYSICS↗

Analyses of the gamma-ray pulse-height spectra from the lunar surface

The method of inferring photon spectra from an analysis of the measured pulse-height spectrum is considered along with the spectrum shape and its variation energy. The case is examined where photoelastic absorption predominates, and Compton scattering and pair production are negligible. The analytic method for obtaining the elemental composition from the observed lunar surface spectrum is described, and theoretical and calculated weight fraction fluxes for average lunar composition are tabulated.

Trombka, J. I.↗

Remote detection of ocean features in the Lesser Antilles using ERTS-1 data

The author has identified the following significant results. Photographic data received from the ERTS-1 satellite over the Lesser Antilles Islands shows distinct ocean features on the leeward side of each island. Attempts to relate these features to ocean eddy formations with the aid of ground truth data proved unsuccessful. However, analysis of surface and upper air wind data correlate extremely well with the size, shape, and downwind extent of the ocean features. Studies to date indicate strongly that these features result from horizontal differences in sea surface roughness due to the wind shadow effect of the islands. The results suggest that horizontal variations in the reflectance of the sea surface will make remote sensing of the ocean mixed layer more difficult than previously anticipated. The surface reflection seems to be large enough to mask the smaller variations in backscattered energy from the mixed layer. Efforts to limit the effect of surface reflectance by photographic differencing of two MSS bands were unsuccessful. A supplementary study to enhance the energy reflected from the mixed layer through numerical differencing of ERTS-1 digital data is planned.

Hanson, K. J.↗

Diagnostics of the technical condition of antifriction bearings

Shock pulse measurements that express the characteristic curves of rotational bearing resistance are used to diagnose possible deficiencies. Spectral analysis of frequency vibration tracings establishes probable causes for various anomalies in the geometric shape, surface frequency, contamination, etc.

Vitkute, A. E. Y.↗

Evaluation of solar cell welds by scanning acoustic microscopy

Scanning laser acoustic microscopy was used to nondestructively evaluate solar cell interconnect bonds made by resistance welding. Both copper-silver and silver-silver welds were analyzed. The bonds were produced either by a conventional parallel-gap welding technique using rectangular electrodes or new annular gap design with a circular electrode cross section. With the scanning laser acoustic microscope, it was possible to produce a real time television image which reveales the weld configuration as it relates to electrode geometry. The effect of electrode misalinement with the surface of the cell was also determined. A preliminary metallographic analysis was performed on selected welds to establish the relationship between actual size and shape of the weld area and the information available from acoustic micrographs.

Klima, S. J.↗

An improved finite-difference analysis of uncoupled vibrations of tapered cantilever beams

An improved finite difference procedure for determining the natural frequencies and mode shapes of tapered cantilever beams undergoing uncoupled vibrations is presented. Boundary conditions are derived in the form of simple recursive relations involving the second order central differences. Results obtained by using the conventional first order central differences and the present second order central differences are compared, and it is observed that the present second order scheme is more efficient than the conventional approach. An important advantage offered by the present approach is that the results converge to exact values rapidly, and thus the extrapolation of the results is not necessary. Consequently, the basic handicap with the classical finite difference method of solution that requires the Richardson's extrapolation procedure is eliminated. Furthermore, for the cases considered herein, the present approach produces consistent lower bound solutions.

Subrahmanyam, K. B.↗