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At least 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Self-interacting Dark Matter, Core Collapse, and the Galaxy–Galaxy Strong-lensing Discrepancy

Abstract Gravitational lensing by galaxy clusters has emerged as a powerful tool to probe the standard cold dark matter (CDM) paradigm of structure formation in the Universe. Despite the remarkable explanatory power of CDM on large scales, tensions with observations on small scales have been reported. Recent studies find that the observational cross section for galaxy–galaxy strong lensing (GGSL) in clusters exceeds the CDM prediction by more than an order of magnitude and persists even after rigorous examination of various possible systematics. We investigate the impact of modifying the internal structure of cluster dark matter subhalos on GGSL and report that altering the inner density profile, given by r γ , to steeper slopes with γ > 2.5 can alleviate the GGSL discrepancy. This is steeper than slopes obtained with the inclusion of the contribution of baryons to the inner regions of these subhalos. Deviating from the γ ~ 1.0 cusps that CDM predicts, these steeper slopes could arise in models of self-interacting dark matter undergoing core collapse. Our results motivate additional study of subhalo core collapse in dense cluster environments.

Dutra, Isaque (ORCID:0000000170404930)↗
DOE OSTI2025

Interfacial Strength in Hierarchical Carbon Fiber Composites: Interplay of Interphase Modulus and Roughness

A facile, direct deposition approach that exploits van der Waals interactions between carbonaceous materials is utilized to create unidirectional hybrid carbon fiber composites. Two small molecule crosslinkers, a trifunctional aromatic (TL) and a difunctional aliphatic (DL) acyl chloride, are first utilized to create a crosslinked interphase with a softer and stiffer modulus respectively. TL crosslinked interphase with a higher modulus improved the tensile strength by 50%, despite non-covalent linking between fiber and matrix, elucidating the critical role of the interphase in alleviating modulus mismatch between the high modulus carbon fiber and the rubbery matrix. Fractional quantities of carbon nanotubes are additionally dispersed in the small molecule crosslinkers which behaved as a dispersant, helping introduce nanoasperities on the carbon fiber surface. Strong “pi-pi” interactions between CNTs and CF contributed to tensile properties, which are increased by 66% compared to the control. A cohesive zone model suggests that a stiffer interphase is better able to exploit surface heterogeneities and roughness on the fiber, synergistically enhancing interfacial strength.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electron pairing and nematicity in LaAlO 3 /SrTiO 3 nanostructures

Strongly correlated electronic systems exhibit a wealth of unconventional behavior stemming from strong electron-electron interactions. The LaAlO 3 /SrTiO 3 (LAO/STO) heterostructure supports rich and varied low-temperature transport characteristics including low-density superconductivity, and electron pairing without superconductivity for which the microscopic origins is still not understood. LAO/STO also exhibits inexplicable signatures of electronic nematicity via nonlinear and anomalous Hall effects. Nanoscale control over the conductivity of the LAO/STO interface enables mesoscopic experiments that can probe these effects and address their microscopic origins. Here we report a direct correlation between electron pairing without superconductivity, anomalous Hall effect and electronic nematicity in quasi-1D ballistic nanoscale LAO/STO Hall crosses. The characteristic magnetic field at which the Hall coefficient changes directly coincides with the depairing of non-superconducting pairs showing a strong correlation between the two distinct phenomena. Angle-dependent Hall measurements further reveal an onset of electronic nematicity that again coincides with the electron pairing transition, unveiling a rotational symmetry breaking due to the transition from paired to unpaired phases at the interface. The results presented here highlights the influence of preformed electron pairs on the transport properties of LAO/STO and provide evidence of the elusive pairing “glue” that gives rise to electron pairing in SrTiO 3 -based systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Rational Construction of Porous Metal–Organic Frameworks for Uranium(VI) Extraction: The Strong Periodic Tendency with a Metal Node

Although metal-organic frameworks (MOFs) have been reported as important porous materials for the potential utility in metal ion separation, coordinating the functionality, structure, and component of MOFs remains a great challenge. Herein, a series of anionic rare earth MOFs (RE-MOFs) were synthesized via a solvothermal template reaction and for the first time explored for uranium(VI) capture from an acidic medium. The unusually high extraction capacity of UO2 2 + (e.g., 538 mg U per g of Y-MOF) was achieved through ion-exchange with the concomitant release of Me 2 NH 2 + , during which the uranium(VI) extraction in the series of isostructural RE-MOFs was found to be highly sensitive to the ionic radii of the metal nodes. That is, the uranium(VI) adsorption capacities continuously increased as the ionic radii decreased. Finally, in-depth mechanism insight was obtained from molecular dynamics simulations, suggesting that both the accessible pore volume of the MOFs and hydrogen-bonding interactions contribute to the strong periodic tendency of uranium(VI) extraction.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Interfacial Charge Transfer and Substrate-Dependent Oxidation States Drive SMSI Enhancements in Cobalt Oxide Films

Here, we investigated the mechanisms underlying strong metal-support interactions in CO oxidation using model systems where noble metal crystals support reducible, monolayer-thick CoO x films. The effect of the Co oxidation state, film thickness, and substrate identity were studied in varying reaction conditions using ambient pressure X-ray photoelectron spectroscopy. At low O 2 pressures, the same oxide phase forms on both Pt(111) and Au(111) surfaces. But when heated at higher O 2 pressures, the oxide phase depends on the substrate. We found that CoO x /Pt is more active for the CO oxidation reaction than CoO x /Au, even when both surfaces stabilize the same oxide phase. DFT calculations on these and related noble-metal-supported CoO x films reveal an SMSI-induced reactivity enhancement that strongly depends on the oxide film thickness and which is mediated by charge transfer between the metal and oxide. Charge transfer is also found to correlate with the reaction energy and activation barrier for CO oxidation. This effect was found to be greatest for oxide films on Pt, decreasing on other noble metal supports in the order Pt > Pd > Au > Ag, in agreement with the experiments. The role of charge transfer in the activation barriers and reaction energies provides insight into the nature of SMSI-induced catalytic activity, and suggests that the noble metal work function can serve as an indicator for the strength of SMSI effects.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Site-selective correlations in interacting flat-band quasicrystals

Model lattices such as the kagome and Lieb lattices have been widely investigated to elucidate the properties of interacting flat-band systems. While a quasicrystal does not have proper bands, the noninteracting density of states of several of them displays the typical signature of a flat band pinned at the Fermi level: a delta-function zero-energy peak. Here, we employ quantum Monte Carlo simulations to determine the effect of onsite repulsion on these quasicrystals. While global properties such as the antiferromagnetic structure factor and the specific heat behave similarly as in the case of periodic lattices undergoing a Mott transition, the behavior of the local density of states depends on the coordination number of the site. In particular, sites with the smallest coordination number, which give the dominant spectral-weight contribution to the zero-energy peak, are the ones most strongly impacted by the interaction. Besides establishing site-selective correlations in quasicrystals, our work also points to the importance of the real-space structure of flat bands in interacting systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Unconventional Hall response in the quantum limit of HfTe 5

Interacting electrons confined to their lowest Landau level in a high magnetic field can form a variety of correlated states, some of which manifest themselves in a Hall effect. Although such states have been predicted to occur in three-dimensional semimetals, a corresponding Hall response has not yet been experimentally observed. Here, we report the observation of an unconventional Hall response in the quantum limit of the bulk semimetal HfTe 5 , adjacent to the three-dimensional quantum Hall effect of a single electron band at low magnetic fields. The additional plateau-like feature in the Hall conductivity of the lowest Landau level is accompanied by a Shubnikov-de Haas minimum in the longitudinal electrical resistivity and its magnitude relates as 3/5 to the height of the last plateau of the three-dimensional quantum Hall effect. Our findings are consistent with strong electron-electron interactions, stabilizing an unconventional variant of the Hall effect in a three-dimensional material in the quantum limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Almost strong zero modes at finite temperature

Interacting fermionic chains exhibit extended regions of topological degeneracy of their ground states as a result of the presence of Majorana or parafermionic zero modes localized at the edges. In the opposite limit of infinite temperature, the corresponding nonintegrable spin chains, obtained via generalized Jordan-Wigner mapping, are known to host so-called almost strong zero modes, which are long-lived with respect to any bulk excitations. Here we study the fairly unexplored territory that bridges these two extreme cases of zero and infinite temperature. We blend two established techniques for states, the Lanczos series expansion and a tensor network ansatz, uplifting them to the level of operator algebra. This allows us to efficiently simulate large system sizes for arbitrarily long timescales and to extract the temperature-dependent decay rates. We observe that for the Kitaev-Hubbard model, the decay rate of the edge mode depends exponentially on the inverse temperature 𝛽, and on an effective energy scale Δ eff that is greater than the thermodynamic gap of the system Δ.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Modeling the differential rate for signal interactions in coincidence with noise fluctuations or large rate backgrounds

The characteristic energy of a relic dark matter interaction with a detector scales strongly with the putative dark matter mass. Consequently, experimental search sensitivity at the lightest masses will always come from interactions whose size is similar to noise fluctuations and low energy backgrounds in the detector. In this paper, we correctly calculate the net change in measured differential event rate due to low rate signal interactions that overlap in time with noise and backgrounds, accounting for both periods of time when the signal is coincident with noise/backgrounds and for the decreased amount of time in which only noise/backgrounds occur and we show that the introduction of random simulated signal events into the continuous raw data stream (a form of “salting”) provides a correct and practical implementation to estimate this net linear signal sensitivity. Unfortunately this does not apply to the situation with non negligible pileups as we show through explicit examples. Consequently, this exclusion technique should be complemented by less sensitive techniques that can separately exclude large rate, high pileup signal parameter space. An analysis threshold above the Gaussian-like noise component of the measured differential rate spectrum should also likely produce conservative limits. Though previous light mass dark matter searches did not correctly account for decreased background only live time effects in their signal sensitivity, conservative analysis choices likely protected their published limits from being nonconservative.

Li, Xinran↗
DOE OSTI2020

Strong Electronic and Magnetic Coupling in M 4 (M = Ni, Cu) Clusters via Direct Orbital Interactions between Low-Coordinate Metal Centers

In this report we present an extensive study of tetranuclear transition-metal cluster compounds M 4 (NP t Bu 3 ) 4 and [M 4 (NP t Bu 3 ) 4 ][B(C 6 F 5 ) 4 ] (M = Ni, Cu; t Bu = tert -butyl), which feature low-coordinate metal centers and direct metal-metal orbital overlap. X-ray diffraction, electrochemical, magnetic, spectroscopic, and computational analysis elucidate the nature of the bonding interactions in these clusters and the impact of these interactions on the electronic and magnetic properties. Direct orbital overlap results in strongly coupled, large-spin ground states in the [Ni 4 (NP t Bu 3 ) 4 ] +/0 clusters and fully delocalized, spin-correlated electrons. Correlated electronic structure calculations confirm the presence of ferromagnetic ground states that arise from direct exchange between magnetic orbitals, and, in the case of the neutral cluster, itinerant electron magnetism similar to that in metallic ferromagnets. The cationic nickel cluster also possesses large magnetic anisotropy exemplified by a large, positive axial zero-field splitting parameter of D = +7.95 or +9.2 cm -1 , as determined by magnetometry or electron paramagnetic resonance spectroscopy, respectively. The [Ni 4 (NP t Bu 3 ) 4 ] + cluster is also the first molecule with easy-plane magnetic anisotropy to exhibit zero-field slow magnetic relaxation, and under a small applied field, it exhibits relaxation exclusively through an Orbach mechanism with a spin relaxation barrier of 16 cm -1 . The S = 1 / 2 complex [Cu 4 (NP t Bu 3 ) 4 ] + exhibits slow magnetic relaxation via a Raman process on the millisecond time scale, supporting the presence of slow relaxation via an Orbach process in the nickel analogue. Overall, this work highlights the unique electronic and magnetic properties that can be realized in metal clusters featuring direct metal-metal orbital interactions between low-coordinate metal centers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Reconstructing Oxygen-Deficient Zirconia with Ruthenium Catalyst on Atomic-Scale Interfaces toward Hydrogen Production

Downsizing a catalyst nanoparticle (NP) to a single atom (SA) has proven to be highly effective in increasing catalytic activity and decreasing the amount of catalyst required for various electrochemical reactions. However, insufficient stability of the single-atom site catalysts (SACs) is still a significant challenge for their practical application. Here, SACs firmly bound to stable metal oxide NPs are proposed to dramatically increase the electrochemical activity and stability of SA-based catalysts for hydrogen evolution reaction (HER). Starting from a Ru-infiltrated, Zr-based metal-organic framework (MOF), the tetragonal zirconium oxide (ZrO 2-x ) NPs-embedded carbon matrix is fabricated as support through facile pyrolysis. Simultaneously, Ru SAs as active sites are well dispersed on the surface of ZrO 2-x NPs due to the generation of oxygen vacancies in the tetragonal ZrO 2-x . Finally, the Ru-ZrO 2-x SAC exhibits a 4–5 times higher mass activity than commercial Pt and Ru catalysts and superior durability due to strong metal-support interaction (SMSI) between Ru atoms and ZrO 2-x substrate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Perovskite-Derivative Valleytronics

Halide perovskites are revolutionizing the renewable energy sector owing to their high photovoltaic efficiency, low manufacturing cost, and flexibility. Their remarkable mobility and long carrier lifetime are also valuable for information technology, but fundamental challenges like poor stability under an electric field prevent realistic applications of halide perovskites in electronics. Here, it is discovered that valleytronics is a promising route to leverage the advantages of halide perovskites and derivatives for information storage and processing. The synthesized all-inorganic lead-free perovskite derivative, Cs 3 Bi 2 I 9 , exhibits strong light-matter interaction and parity-dependent optically addressable valley degree of freedom. In this work, robust optical helicity in all odd-layer-number crystals with inversion symmetry breaking is observed, indicating excitonic coherence extending well beyond 11 layers. The excellent optical and valley properties of Cs 3 Bi 2 I 9 arise from the unique parallel bands, according to first principles calculations. This discovery points to new materials design principles for scalable valleytronic devices and demonstrates the promise of perovskite derivatives beyond energy applications.

2D materials↗
DOE OSTI2024

Distinct Mechanisms of Triplet Pair Decay in Amorphous and Crystalline Heteroacene Thin Films

Triplet pairs (TT) in crystalline molecular semiconductors have unique spin properties of interest for quantum information or enhancing solar photoconversion. The population and diffusion dynamics of TT have been the subject of recent studies, both in covalent dimers and in crystalline systems. Here, in this study, we monitor the triplet population in neat polycrystalline and amorphous films of a heteroacene with known TT spectral properties and tunable spin polarization depending on the intermolecular geometry. Transient measurements reveal an anomalous power dependence in polycrystalline films that we attribute to the fast diffusion and interaction of dissociated triplet pairs confined to one-dimensional stacks of strongly coupled molecules. The nongeminate triplet interaction after dephasing facilitates conversion to the triplet 3 TT and eventually T 1 +S 0 . Amorphous films have no power dependence and proceed directly from 1 TT to 3 TT and subsequently T 1 +S 0 via state mixing facilitated by nonparallel geometries and weak exchange coupling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Pt Nanoparticle Disintegration at Oxide Interfaces Enhances CO Oxidation Catalysis

Understanding how supported metal nanoparticles dynamically evolve under reaction conditions is critical for controlling their catalytic function. Here, the mechanism behind the dynamic disintegration of Pt nanoparticles (NPs) supported on CeOx-TiO2 (CT) during CO oxidation is elucidated, leading to the formation of single atoms (SAs) and/or sub-nanometer clusters. Density functional theory (DFT) calculations reveal that strong Pt-CO interactions weaken Pt─Pt cohesion, while electronic coupling between Pt and Ce ions stabilizes Pt-CO* intermediates at the oxide interface. Surface oxygen vacancies kinetically trap Pt-CO*, but the vacancies are replenished under oxygen-rich conditions, enabling Pt-CO* surface diffusion and subsequent structural reorganization. In situ spectroscopic analyses confirm the oxygen-driven transformation of Pt NPs, correlating with a threefold increase in mass-specific activity at 150 °C. These findings demonstrate that interfacial oxygen dynamics and metal-support interactions can be leveraged to induce nanoparticle disintegration and optimize catalytic performance, highlighting the catalytic potential of interface-engineered Pt nanostructures.

CO oxidation↗
DOE OSTI2022

Correlated signals of first-order phase transitions and primordial black hole evaporation

Fermi balls produced in a cosmological first-order phase transition may collapse to primordial black holes (PBHs) if the fermion dark matter particles that comprise them interact via a sufficiently strong Yukawa force. We show that phase transitions described by a quartic thermal effective potential with vacuum energy, 0.1 ≲ B 1/4 /MeV ≲ 10 3 , generate PBHs of mass, 10 –20 ≲ M PBH /M ⊙ ≲ 10 –16 , and gravitational waves from the phase transition (at THEIA/μAres) can be correlated with an isotropic extragalactic X-ray/γ-ray background from PBH evaporation (at AMEGO-X/e-ASTROGAM).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

What causes the spread of model projections of ocean dynamic sea-level change in response to greenhouse gas forcing?

Abstract Sea levels of different atmosphere–ocean general circulation models (AOGCMs) respond to climate change forcing in different ways, representing a crucial uncertainty in climate change research. We isolate the role of the ocean dynamics in setting the spatial pattern of dynamic sea-level ( ζ ) change by forcing several AOGCMs with prescribed identical heat, momentum (wind) and freshwater flux perturbations. This method produces a ζ projection spread comparable in magnitude to the spread that results from greenhouse gas forcing, indicating that the differences in ocean model formulation are the cause, rather than diversity in surface flux change. The heat flux change drives most of the global pattern of ζ change, while the momentum and water flux changes cause locally confined features. North Atlantic heat uptake causes large temperature and salinity driven density changes, altering local ocean transport and ζ . The spread between AOGCMs here is caused largely by differences in their regional transport adjustment, which redistributes heat that was already in the ocean prior to perturbation. The geographic details of the ζ change in the North Atlantic are diverse across models, but the underlying dynamic change is similar. In contrast, the heat absorbed by the Southern Ocean does not strongly alter the vertically coherent circulation. The Arctic ζ change is dissimilar across models, owing to differences in passive heat uptake and circulation change. Only the Arctic is strongly affected by nonlinear interactions between the three air-sea flux changes, and these are model specific.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Molecular Dynamics Simulation of Pore-Size Effects on Gas Adsorption Kinetics in Zeolites

Strong gas-mineral interactions or slow adsorption kinetics require a molecular-level understanding of both adsorption and diffusion for these interactions to be properly described in transport models. In this combined molecular simulation and experimental study, noble gas adsorption and mobility is investigated in two naturally abundant zeolites whose pores are similar in size (clinoptilolite) and greater than (mordenite) the gas diameters. Simulated adsorption isotherms obtained from grand canonical Monte Carlo simulations indicate that both zeolites can accommodate even the largest gas (Rn). However, gas mobility in clinoptilolite is significantly hindered at pore-limiting window sites, as seen from molecular dynamics simulations in both bulk and slab zeolite models. Further, experimental gas adsorption isotherms for clinoptilolite confirm the presence of a kinetic barrier to Xe uptake, resulting in the unusual property of reverse Kr/Xe selectivity. Finally, a kinetic model is used to fit the simulated gas loading profiles, allowing a comparison of trends in gas diffusivity in the zeolite pores.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

PdPt-TiO 2 nanowires: correlating composition, electronic effects and O-vacancies with activities towards water splitting and oxygen reduction

Here we report the optimization of both the support and the active phase of PdPt NPs supported on TiO 2 nanowires to obtain highly active electro/photocatalysts for the oxygen reduction and water splitting reactions. This system displayed strong metal-support interactions, high concentration of oxygen vacancies, and PdPt NP were ~2 nm in size. By optimizing the loading of PdPt, both the photo- and electrocatalytic activities were improved compared to commercial materials. Interestingly, a volcano plot was obtained from the activity and the PdPt composition, and the Pd 0.22 Pt 0.78 -TiO 2 /C sample afforded the optimal performance. For instance, the amount of hydrogen produced from water splitting was 11.6 mmol/g catalyst . For the ORR, the activity was similar to a commercial Pt catalyst, but a lower E onset (0.87 V RHE vs w 0.95 V RHE ) was detected. The variations in the activities with the composition correlated well with the variations in the electronic effects and the concentration of oxygen vacancies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗