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At least 235 records · Page 13

Probing the 𝑗 dependence of angular distributions and 𝑁=20 shell rigidity via the 36 S (𝑝,𝑑) 35 S reaction

An investigation of the N=20 36 S nucleus has been performed through a detailed study of the 3 6S (p,d)3 5S neutron-removal reaction, employing a 66-MeV proton beam at iThemba Laboratory for Accelerator Based Sciences and an innovative target design. Using the high-resolution K = 600 magnetic spectrometer, 98 states in 3 5S were identified up to 16-MeV excitation energy, including 47 previously unobserved states. Angular distributions and spectroscopic factors, including isobaric analog-state contributions, were extracted for 81 levels. A pronounced j dependence in the angular distributions of ℓ=2 states provides refined insights into the spin-orbit splitting. Finite-range adiabatic distorted-wave approximation calculations qualitatively reproduce the observed j dependence. Comparisons of the measured 1d 5/2 spectroscopic strength distribution with large-scale shell-model and ab initio calculations show good agreement overall, and the robustness of the N=20 shell closure in 36 S is confirmed when comparing the relatively low fp orbital occupancies in 40 Ca and 3 6S across the Fermi surface. This study underscores the utility of neutron-removal reactions in probing nuclear structure and the Fermi surface of sd nuclei and beyond. The findings advance our understanding of shell evolution and offer constraining data for theoretical models.

20 ≤ A ≤ 38↗

Troubleshooting deep-learner training data problems using an evolutionary algorithm on Summit

Architectural and hyper-parameter design choices can influence deep-learner (DL) model fidelity but can also be affected by malformed training and validation data. However, practitioners may spend significant time refining layers and hyper-parameters before discovering that distorted training data was impeding training progress. We found that an evolutionary algorithm (EA) can be used to diagnose this kind of DL problem. An EA evaluated thousands of DL configurations on Summit that yielded no overall improvement in DL performance, which suggested problems with the training and validation data. We suspected that Contrast Limited Adaptive Histogram Equalization (CLAHE) enhancement that was applied to previously generated digital surface models (DSMs), for which we were training DLs to find errors, had damaged the training data. Subsequent runs with an alternative global normalization yielded significantly improved DL performance. However, the DL Intersection Over Union (IOU) still exhibited consistent sub-par performance, which suggested further problems with the training data and DL approach. Nonetheless, we were able to diagnose this problem within a 12-hour span via Summit runs, which prevented several weeks of unproductive trial-and-error DL configuration refinement, and allowed for a more timely convergence on an ultimately viable solution.

97 MATHEMATICS AND COMPUTING↗

The Influence of Soil Properties on Sea-Breeze Circulations in the Southeast U.S.

Sea-breeze circulations (SBCs) are common weather phenomena at and near coastal regions. They form because of a thermal gradient between the land surface at the coast and the sea surface. In a mid-day regime, a “thermal low” generated at the warm coast will lead to rising air motion, creating a wind shift coming from the sea near the surface displacing the coastal air. A “return flow” moving back towards the sea is generated by upper-level divergence because of the rising motion from the thermal low. SBCs propagate and serve as a method of urban pollutant dispersion in the Los Angeles region of California and are constrained to the coast due to the topography of surrounding mountains serving as a boundary for further inland propagation. Within the northeast U.S. SBCs are seen in the warm season but tend to remain coastally bound due to Coriolis distortion over long distances. Within the southeast U.S. (SEUS), the paradigmatic example of SBCs occurs over the Florida peninsula, where thunderstorms form on a nearly daily occurrence due to the convergence of SBCs from the east and west sides of the peninsula. However, there are further examples of sea-breezes in the SEUS that warrant study. Within the region bordering the SEUS and the Mid-Atlantic, just east of the southern Appalachian Mountains, warm-season SBCs form at the coast of Georgia and the Carolinas. Relatively flat topography ~150-200km inland allows for mostly unimpeded inland SBC propagation. Through visual analysis, Viner et al. catalogued several SBCs that propagated as far inland as the Central Savannah River Area surrounding Augusta, Georgia. Wermter et al. found that while the land-sea thermal gradient at the coast can influence coastal SBC genesis, the inland-coastal thermal gradient over the land is the primary influencer on the speed and depth of inland propagation of SBCs in this region. Additionally, soil moisture itself is a known correlative factor to sea-breeze formation, as it influences the soil temperature and the thermal gradient needed for SBC genesis and inland penetration. Physick determined that higher latent heat fluxes associated with wetter soil dampen the land-sea thermal gradient and suppress the formation of a SBC. Physick determined that higher latent heat fluxes associated with wetter soil dampen the land-sea thermal gradient and suppress the formation of a SBC. Conversely, drier soil enhances the thermal gradient and promotes SBC formation. However, while there is an inverse relationship between soil moisture and SBCs, higher soil moisture can actually promote more convective rainfall following a SBC if it does not significantly impact the thermal gradient. While the relationship between soil moisture and SBC formation has been conceptually explored and modeled numerically, there is a research gap in observed connections. The Soil Moisture Active Passive (SMAP) satellite mission has been operational since 2015 and has been used to create high-resolution re-analytical Level 4 (L4) datasets of soil moisture and soil temperature at different soil depths: the surface (0-5cm) and rootzone (0-1m). The surface soil temperature effectively acts as the “skin temperature” of the surface at these levels, and a spatial map of the land-sea as well as the coastal-inland thermal gradients can be represented. SMAP data are also assimilated in some atmospheric models such at the High Resolution Rapid Refresh (HRRR) mesoscale model. We propose leveraging the use of SMAP products to fill in spatial gaps left by weather and mesonet stations within the SEUS region, as well as assessing the effectiveness of utilizing SMAP products towards SBC forecasting in both deterministic and machine learning (ML) models.

58 GEOSCIENCES↗

Circularity in polydiketoenamine thermoplastics via control over reactive chain conformation

Controlling the reactivity of bonds along polymer chains enables both functionalization and deconstruction with relevance to chemical recycling and circularity. Because the substrate is a macromolecule, however, understanding the effects of chain conformation on the reactivity of polymer bonds emerges as important yet underexplored. Here, we show how oxy-functionalization of chemically recyclable condensation polymers affects acidolysis to monomers through control over distortion and interaction energies in the rate-limiting transition states. Oxy-functionalization of polydiketoenamines at specific sites on either the amine or triketone monomer segments increased acidolysis rates by more than three orders of magnitude, opening the door to efficient deconstruction of linear chain architectures. These insights substantially broaden the scope of applications for polydiketoenamines in a circular manufacturing economy, including chemically recyclable adhesives for a diverse range of surfaces.

Science & Technology - Other Topics↗

Control of machining-induced residual stress via tool geometry and process parameter modification

Distortion generated in machined, monolithic, thin-walled aerospace components due to residual stresses leads to significant material and economic waste in the manufacturing industry. Inherent residual stress (IRS) present in stock materials combines with machining-induced residual stress (MIRS) to influence the final machined part distortion. It is hypothesized that MIRS can be controlled, based on the part geometry, through deliberate cutting tool geometry and process parameter modifications to negate the effect of IRS on distortion, consequently resulting in distortion-free parts. A finite element (FE) orthogonal cutting model is developed to study how tool geometry and process parameters influence machining-induced residual stress (MIRS). Orthogonal cutting experiments are performed on Al 7075-T651 samples to measure cutting forces and MIRS. A cutting force dynamometer is used to measure forces during cutting and a novel digital image correlation (DIC) based hole drilling technique is employed to measure the near-surface residual stress (RS) in the cut samples. These data are subsequently utilized to validate the FE prediction model. Various cases of cutting simulations involving different depths of cut, tool tip radii, and rake angles are performed to study their effects on RS. Similar to prior literature, increasing the depth of cut, tool tip radius, or rake angle is found to promote the formation of near-surface tensile stresses. The competing effects of material plowing and temperature are shown to determine the type of RS at the end of the cut. Moreover, a window of variation of RS (up to ± 400 MPa) is estimated within the given range of conditions, allowing for the control of MIRS through tool and process modification.

Mathews, Ritin [ORNL] (ORCID:0000000301440828)↗

Electronic structure, and magnetic and superconducting pairing tendencies of the alternating single layer–bilayer stacking nickelate La 5 ⁢Ni 3 ⁢O 11 under pressure

Nickelates have continued to surprise since their unconventional superconductivity was discovered. Recently, the layered nickelate La 5 ⁢Ni 3 ⁢O 11 with hybrid single-layer and bilayer stacking showed superconductivity under high pressure. This compound combines features of single-layer La 2 ⁢NiO 4 and bilayer La 3 ⁢Ni 2 ⁢O 7 , but its pairing mechanism remains to be understood. Motivated by this finding, here we report a comprehensive theoretical study of this system. Our density functional theory calculations reveal that the undistorted P4/mmm phase without pressure is unstable due to three distortion modes. As pressure increases, these modes are suppressed, leading to the high-symmetry P4/mmm phase without NiO 6 octahedron tilting. Moreover, the “charge transfer” between the single-layer and bilayer sublattices was observed, leading to hole doping in the single-layer blocks. Our random-phase approximation calculations indicate a leading 𝑑 𝑥 2 −𝑦 2 -wave pairing state that arises from spin-fluctuation scattering between Fermi surface states mainly originating from the single-layer blocks and additional weaker contributions from the bilayer blocks. These spin fluctuations could be detected by inelastic neutron scattering as a strong peak at 𝐪 = (𝜋,𝜋). Our findings distinguish La 5 ⁢Ni 3 ⁢O 11 from other nickelate superconductors discovered so far and the high-𝑇 𝑐 cuprates. We also discuss both similarities and differences between La 5⁢ Ni 3 ⁢O 11 and other hybrid stacking nickelates.

Zhang, Yang [Univ. of Tennessee, Knoxville, TN (Un↗

Radiation-hard miniature optical engine with high bandwidth

Future silicon trackers will be operated in an intense radiation environment and require large volumes of data to be transmitted off detector. In addition, the optical modules must be of low mass in order to limit multiple scattering and nuclear interactions that would degrade the overall performance of the detector. Here, we present a miniature optical engine that satisfies these constraints. The optical engine consists of an ASIC driving a VCSEL (Vertical Cavity Surface Emitting Laser) array in an optical package. Two ASICs are designed to operate a 12-channel VCSEL array at 1.28 or 5.12 Gb/s per channel, which yields a total data rate of up to 60 Gb/s. The core transistors are fabricated in a 65 nm CMOS process which enhance the radiation-hardness. Each channel contains equalizer (CTLE) and clock-data recovery circuits (CDR) so that the ASIC can restore the highly distorted electrical signal after propagating through several meters of cables of small diameter. The equalizer, CDR, and VCSEL driver are configured via a digital I 2 C chip interface with triple redundant memory to mitigate single event upset (SEU) effects. The bias and modulation currents are controlled by a digital-to-analog converter (DAC). We present the design of the circuit together with the results of the simulations and preliminary measurements.

47 OTHER INSTRUMENTATION↗

Spontaneous Strain Buffer Enables Superior Cycling Stability in Single-Crystal Nickel-Rich NCM Cathode

The capacity degredation in layered Ni-rich LiNixCoyMnzO2 (x >= 0.8) cathode largely originated from drastic surface reactions and intergranular cracks in polycrystalline particles. Herein, we report a highly stable single- crystal LiNi0.83Co0.12Mn0.05O2 cathode material, which can deliver a high specific capacity (similar to 209 mAh g(-1) at 0.1 C, 2.8-4.3 V) and meanwhile display excellent cycling stability (>96% retention for 100 cycles and >93% for 200 cycles). By a combination of in situ X-ray diffraction and in situ pair distribution function analysis, an intermediate monoclinic distortion and irregular H3 stack are revealed in the single crystals upon charging-discharging processes. These structural changes might be driven by unique Li-intercalation kinetics in single crystals, which enables an additional strain buffer to reduce the cracks and thereby ensure the high cycling stability.

in situ synchrotron characterization↗

Mapping the Temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage

We explore the kinetic processes that sustain equilibrium in a microscopic, finite system. This is accomplished by monitoring the spontaneous, time-dependent frequency evolution (the frequency autocorrelation) of a single OH oscillator, embedded in a water cluster held in a temperature-controlled ion trap. The measurements are carried out by applying two-color, IR-IR photodissociation mass spectrometry to the D3O+?(HDO)(D2O)19 isotopologue of the “magic number” protonated water cluster, H+?(H2O)21. The OH group can occupy any one of the five spectroscopically distinct sites in the distorted pentagonal dodecahedron cage structure. The OH frequency is observed to evolve over tens of milliseconds in the temperature range (90-120 K). Starting at 100 K, large “jumps” are observed between two OH frequencies separated by ~300 cm-1 indicating migration of the OH group from the bound OH site at 3350 cm-1 to the free position at 3686 cm-1. Increasing the temperature to 110 K leads to partial interconversion among many sites. All sites are observed to interconvert at 120 K such that the distribution of the unique OH group among them adopts the form one would expect for a canonical ensemble. The spectral dynamics displayed by the clusters thus offer an unprecedented view into the molecular-level processes that drive spectral diffusion in an extended network of water molecules.

Yang, Nan↗

Crack mitigation and wear performance of high-strength steel coatings deposited by high-speed laser cladding

This article investigates the fabrication of defect-free Rockit® 606, a high‑carbon, vanadium- and chromium-enriched precipitation-hardening martensitic steel coating, using high-speed laser cladding (HSLC). Compared to conventional laser cladding, HSLC offers higher deposition efficiency, improved coating quality, minimal thermal distortion, and a reduced heat-affected zone. Various HSLC parameters—including laser power, travel speed, powder feed rate, and overlap distance—were optimized to achieve superior coating properties. Microstructural analysis revealed solidification cracks in coatings deposited on carburized steel, regardless of processing parameters. However, preheating the substrate to 250 °C effectively eliminated cracking by reducing thermal gradients. The coatings exhibited a columnar dendritic microstructure, with coarser dendrites near the substrate and finer dendrites towards the surface. Hardness measurements confirmed that all coatings significantly exceeded the industry-specified threshold of 60 HRC, with preheating having minimal effect on overall hardness distribution. Reciprocating sliding wear tests demonstrated a substantial improvement in wear resistance for the defect-free HSLC coatings compared to baseline carburized steel. These findings underscore the potential of HSLC for producing high-performance, wear-resistant coatings suitable for industrial applications.

36 MATERIALS SCIENCE↗

Fluctuating Ru trimer precursor to a two-stage electronic transition in RuP

Superconductivity in binary ruthenium pnictides occurs proximal to and upon suppression of a non-magnetic ground state, preceded by a pseudogap phase associated with Fermi surface instability, and its critical temperature, T c , is maximized around the pseudogap quantum critical point. By analogy with isoelectronic iron based counterparts, antiferromagnetic fluctuations became ''usual suspects" as putative mediators of superconducting pairing. Here we report on a high temperature local symmetry breaking in RuP, nonsuperconducting parent of the maximum- T c branch of these novel superconductors, revealed by combined nanostructure-sensitive powder and single crystal X-ray total scattering analyses. Large local distortions of Ru chains associated with orbital-charge trimerization, further assembled into hexamers, exist above the two-stage electronic transition in RuP. In the pseudogap regime the precursors order with distortions retaining their strength, whereas they acquire spin-singlet characteristics which dramatically enhances the distortion as the nonmagnetic ground state establishes. The precursors enable the nonmagnetic ground state and presumed complex oligomerization, and the relevance of pseudogap fluctuations for superconductivity emerges as a distinct prospect. As a transition metal system in which partial d-manifold filling combined with high crystal symmetry promotes electronic instabilities, this represents a further example of local electronic precursors underpinning the macroscopic collective behavior of quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Calibrating the Galactic Cepheid Period–Luminosity Relation from the Maximum-likelihood Technique

We present a realization of the maximum-likelihood technique, which is one of the latest modifications of the Baade–Becker–Wesselink method. Our approach is based on nonlinear calibrations of the effective temperature and bolometric correction, which take into account metallicity and surface gravity. It allows one to estimate the key Cepheid parameters, the distance modulus, and the interstellar reddening, combining photometric and spectroscopic data (including the effective temperature data). This method is applied to a sample of 44 Galactic Cepheids for which multiphase temperature measurements are available. The additional data correction is performed to subtract the impact of the component in binary/multiple systems. We also study the effect of shock waves, whose presence in the stellar atmosphere distorts the observational data and leads to systematic errors in the obtained parameters. We determine the optimal restriction on the input data to eliminate this effect. This restriction provides accurate period–radius and period–luminosity relations that are consistent with the results in previous studies. We found the following relations: log R = (0.68 ± 0.03) · log P + (1.14 ± 0.03), M {sub v} = − (2.67 ± 0.16) · (log P − 1) − (4.14 ± 0.05).

79 ASTRONOMY AND ASTROPHYSICS↗

Bifunctional Electrocatalysts with High-Entropy Alloys: Bridging Hydrogen Evolution and Oxygen Reduction

High-entropy alloys (HEAs) have emerged as a promising class of bifunctional electrocatalysts capable of simultaneously driving the hydrogen evolution reaction (HER) and the oxygen reduction reaction (ORR) with high activity and durability. Their near-equiatomic multicomponent compositions give rise to unique physicochemical characteristics, including lattice distortion, sluggish diffusion, high-entropy stabilization, and pronounced electronic heterogeneity, that collectively generate diverse and synergistic active sites inaccessible in conventional alloys. This review summarizes recent progress in HEA-based bifunctional electrocatalysis, with a focus on the fundamental mechanisms governing HER and ORR activity, stability, and selectivity. We discuss advances in synthesis strategies, ranging from confined growth and step-alloying to scalable continuous-flow methods, that enable precise control over composition, size, and surface structure. Complementary computational and data-driven approaches, including density functional theory, machine-learning-assisted screening, and descriptor development, are highlighted as essential tools for navigating the vast HEA design space and establishing structure−property relationships. Particular attention is paid to adsorption-energy distributions, multisite cooperativity, and environmental effects under realistic electrochemical conditions. Finally, we outline current challenges and future opportunities for integrating mechanistic understanding with AI-guided, closed-loop design frameworks to accelerate the discovery of next-generation HEA bifunctional electrocatalysts for sustainable energy conversion.

Alloys↗

Non-equilibrium states and interactions in the topological insulator and topological crystalline insulator phases of NaCd4As3

Topological materials are of great interest because they can support metallic edge or surface states that are robust against perturbations, with the potential for technological applications. Here, we experimentally explore the light-induced non-equilibrium properties of two distinct topological phases in NaCd4As3: a topological crystalline insulator (TCI) phase and a topological insulator (TI) phase. This material has surface states that are protected by mirror symmetry in the TCI phase at room temperature, while it undergoes a structural phase transition to a TI phase below 200 K. After exciting the TI phase by an ultrafast laser pulse, we observe a leading band edge shift of >150 meV that slowly builds up and reaches a maximum after ∼0.6 ps and that persists for ∼8 ps. The slow rise time of the excited electron population and electron temperature suggests that the electronic and structural orders are strongly coupled in this TI phase. It also suggests that the directly excited electronic states and the probed electronic states are weakly coupled. Both couplings are likely due to a partial relaxation of the lattice distortion, which is known to be associated with the TI phase. In contrast, no distinct excited state is observed in the TCI phase immediately or after photoexcitation, which we attribute to the low density of states and phase space available near the Fermi level. Our results show how ultrafast laser excitation can reveal the distinct excited states and interactions in phase-rich topological materials.

Angle-resolved photoemission spectroscopy↗

How good are polarizable and flexible models for water: Insights from a many-body perspective

We present a systematic analysis of state-of-the-art polarizable and flexible water models from a many-body perspective, with a specific focus on their ability to represent the Born–Oppenheimer potential energy surface of water from the gas to the liquid phase. Using coupled cluster data in the completed basis set limit as a reference, we examine the accuracy of the polarizable models in reproducing individual many-body contributions to interaction energies and harmonic frequencies of water clusters and compare their performance with that of MB-pol, an explicit many-body model that has been shown to correctly predict the properties of water across the entire phase diagram. Based on these comparisons, we use MB-pol as a reference to analyze the ability of the polarizable models to reproduce the energy landscape of liquid water under ambient conditions. We find that, while correctly reproducing the energetics of minimum-energy structures, the polarizable models examined in this study suffer from inadequate representations of many-body effects for distorted configurations. To investigate the role played by geometry-dependent representations of 1-body charge distributions in reproducing coupled cluster data for both interaction and many-body energies, we introduce a simplified version of MB-pol that adopts fixed atomic charges and demonstrate that the new model retains the same accuracy as the original MB-pol model. Based on the analyses presented in this study, we believe that future developments of both polarizable and explicit many-body models should continue in parallel and would benefit from synergistic efforts aimed at integrating the best aspects of the two theoretical/computational frameworks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Theoretical search for possible Li–Ni–B crystal structures using an adaptive genetic algorithm

The structural diversity of rare-earth and transition metal borides indicates that alkali-transition metal borides (A-T-B) show tremendous promise in exhibiting a variety of crystal structures with different dimensionalities of T-B frameworks. On the other hand, the A-T-B ternary systems are severely underexplored because of the synthetic challenges associated with their preparation. Accurate and efficient computational predictions of low-energy stable and metastable phases can identify the optimal compositions of the hypothetical compounds in the A-T-B systems to guide the synthesis. As such, in this work, we have computationally discovered several new phases in the Li–Ni–B ternary system. The newly discovered LiNiB, Li 2 Ni 3 B, and Li 2 NiB phases expand the existing theoretical database, and the convex-hull surface of Li–Ni–B has been re-constructed. The lowest energy structure of the LiNiB compound has been found by an adaptive genetic algorithm with layered motif, which matches with the experimentally determined structure. According to our electrochemical calculations, LiNiB and another predicted layered Li 2 NiB compounds have great potential as anode materials for lithium batteries. The Li 2 Ni 3 B compound with the space group P4 3 32 was predicted to crystallize in a cubic structure composed of distorted octahedral units of BNi 6 , which is isostructural to two noncentrosymmetric superconductors Li 2 Pd 3 B and Li 2 Pt 3 B. While we were unable to experimentally confirm the Li 2 Ni 3 B compound utilizing the hydride synthetic route, attempts to synthesize this compound by alternate methods remain highly desirable, considering its potential superconducting properties.

36 MATERIALS SCIENCE↗

2D nanoconfinement distorts the solvation structure of hydroxide but not of hydronium

Understanding ion-specific behavior in nanoconfined water is essential for controlling charge transport and selectivity in two-dimensional membranes. Motivated by recent experiments revealing anomalous dielectric and transport behavior of water confined between hBN sheets, we use machine-learning-accelerated first-principles molecular dynamics to investigate the interfacial propensities of hydronium and hydroxide ions under similar confinement. We find that hydronium remains interfacial across all confinement regimes, whereas hydroxide shifts toward the interior as the environment becomes more bulk-like. This contrasting behavior reflects the combined influence of hydrogen bonding, interfacial water layering, and the polarization of hBN, which collectively stabilize hydronium at the surface while making hydroxide slightly more favorable within the structured interior. These findings expose an asymmetry in ion-surface coupling and establish a microscopic origin for hydronium’s enhanced interfacial affinity. The results provide mechanistic insight into ion partitioning in two-dimensional channels and highlight the collective structuring of confined water as a key determinant of interfacial ion thermodynamics.

organic↗

Characterization of flowing liquid films as a regenerating plasma mirror for high repetition-rate laser contrast enhancement

In this paper, we characterize a high repetition-rate regenerating plasma mirror produced by the thin film of liquid formed when two laminar streams collide. The use of a flowing liquid film is inexpensive and the interaction surface refreshes automatically, avoiding buildup of on-target debris. The composition of the liquid material and the relative angle of the film-generating nozzles was optimized for this application. Spectra measured in reflection from a water-based plasma mirror showed a blue shift but an optical reflectivity of up to 30%. The thickness of the film was found to be of the order of 2 μm, and the stability of the reflected spot was ≈1 mrad. The reflected beam profile was highly distorted but stable. Further optimization of the nozzles to affect the fluid flow should enable significant improvements in control of the fluid films and increase in the reflectivity of these mirrors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗