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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Competing itinerant and local spin interactions in kagome metal FeGe

The combination of a geometrically frustrated lattice, and similar energy scales between degrees of freedom endows two-dimensional Kagome metals with a rich array of quantum phases and renders them ideal for studying strong electron correlations and band topology. The Kagome metal, FeGe is a noted example of this, exhibiting A-type collinear antiferromagnetic (AFM) order at T N ≈ 400 K, then establishes a charge density wave (CDW) phase coupled with AFM ordered moment below T CDW ≈ 110 K, and finally forms a c-axis double cone AFM structure around T Canting ≈ 60 K. Here we use neutron scattering to demonstrate the presence of gapless incommensurate spin excitations associated with the double cone AFM structure of FeGe at temperatures well above T Canting and T CDW that merge into gapped commensurate spin waves from the A-type AFM order. Commensurate spin waves follow the Bose factor and fit the Heisenberg Hamiltonian, while the incommensurate spin excitations, emerging below T N where AFM order is commensurate, start to deviate from the Bose factor around T CDW , and peaks at T Canting . This is consistent with a critical scattering of a second order magnetic phase transition with decreasing temperature. By comparing these results with density functional theory calculations, we conclude that the incommensurate magnetic structure arises from the nested Fermi surfaces of itinerant electrons and the formation of a spin density wave order.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Revealing multiscale competing processes in the solid-state synthesis of single-crystalline layered oxide positive electrodes

Solid-state synthesis involves a web of coupled chemical reactions and physical changes that unfold across multiple scales. Efforts to fine-tune its parameters have historically followed heuristic, trial-driven workflows that demand significant time and resources. In this study, we aimed to open this black box by employing multiscale in situ synchrotron imaging and diffraction. Using LiNi 0.5 Mn 0.3 Co 0.2 O 2 battery positive electrode material as a model system and Ba-based sintering aids, we reveal dopant segregation, intergranular mass transport, and porosity evolution as key drivers of single-crystalline particle formation. Notably, we uncovered a dynamic competition between particle-level grain coalescence and atomic-scale cation disordering, both of which are thermally activated yet have opposing impacts on battery performance. These findings highlight the coupled, multiscale nature of structure development and offer a mechanistic basis for optimizing the solid-state synthesis process. This framework provides a path toward more controlled, efficient, and scalable production of high-performance battery positive electrode materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

w Mel replacement of dengue-competent mosquitoes is robust to near-term climate change

Rising temperatures are impacting the range and prevalence of mosquito-borne diseases. A promising biocontrol technology replaces wild mosquitoes with those carrying the virus-blocking Wolbachia bacterium. Because the most widely used strain, wMel, is adversely affected by heat stress, we examined how global warming may influence wMel-based replacement. We simulated interventions in two locations with successful field trials using Coupled Model Intercomparison Project Phase 5 climate projections and historical temperature records, integrating empirical data on wMel’s thermal sensitivity into a model of Aedes aegypti population dynamics to evaluate introgression and persistence over one year. We show that in Cairns, Australia, climatic futures necessitate operational adaptations for heatwaves exceeding two weeks. In Nha Trang, Vietnam, projected heatwaves of three weeks and longer eliminate wMel under the most stringent assumptions of that symbiont’s thermal limits. We conclude that this technology is generally robust to near-term (2030s) climate change. Accelerated warming may challenge this in the 2050s and beyond.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

In-beam spectroscopy reveals competing nuclear shapes in the rare isotope 62 Cr

In recent decades, rareisotope facilities have enabled the study of short-lived, neutron-rich nuclei. Their measured properties indicate that shell structure changes in the regime of unbalanced neutron-to-proton ratios compared to that of stable nuclei. In the so-called islands of inversion in the nuclear chart – around the neutron-rich nuclei 32 Mg, 42 Si and 64 Cr, for example – the textbook shell-model picture predicts the presence of spherical shapes due to the respective magic neutron numbers of 20, 28, and 40 of these nuclei. However, nuclei in these regions turn out to be deformed in their ground states. Another hallmark of these islands is shape coexistence, where a nucleus assumes different shapes with excitation energy. Furthermore, we present evidence for this phenomenon from the observation of an excited 0 + state in 62 Cr, two neutrons away from the heart of the island of inversion around neutron number N = 40. We use large-scale shell-model calculations to interpret the results and report extrapolations for the doubly-magic nucleus 60 Ca.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Streptomyces umbrella toxin particles block hyphal growth of competing species

Abstract Streptomycesare a genus of ubiquitous soil bacteria from which the majority of clinically utilized antibiotics derive 1 . The production of these antibacterial molecules reflects the relentless competitionStreptomycesengage in with other bacteria, including otherStreptomycesspecies 1,2 . Here we show that in addition to small-molecule antibiotics,Streptomycesproduce and secrete antibacterial protein complexes that feature a large, degenerate repeat-containing polymorphic toxin protein. A cryo-electron microscopy structure of these particles reveals an extended stalk topped by a ringed crown comprising the toxin repeats scaffolding five lectin-tipped spokes, which led us to name them umbrella particles.Streptomyces coelicolorencodes three umbrella particles with distinct toxin and lectin composition. Notably, supernatant containing these toxins specifically and potently inhibits the growth of selectStreptomycesspecies from among a diverse collection of bacteria screened. For one target,Streptomyces griseus, inhibition relies on a single toxin and that intoxication manifests as rapid cessation of vegetative hyphal growth. Our data show thatStreptomycesumbrella particles mediate competition among vegetative mycelia of related species, a function distinct from small-molecule antibiotics, which are produced at the onset of reproductive growth and act broadly 3,4 . Sequence analyses suggest that this role of umbrella particles extends beyondStreptomyces, as we identified umbrella loci in nearly 1,000 species across Actinobacteria.

Science & Technology - Other Topics↗
DOE OSTI2020

Competing effects of soil fertility and toxicity on tropical greening

Tropical forests are expected to green up with increasing atmospheric CO 2 concentrations, but primary productivity may be limited by soil nutrient availability. However, rarely have canopy-scale measurements been assessed against soil measurements in the tropics. Here, we sought to assess remotely sensed canopy greenness against steep soil nutrient gradients across 50 1-ha mature forest plots in Panama. Contrary to expectations, increases in in situ extractable soil phosphorus (P) and base cations (K, Mg) corresponded to declines in remotely sensed mean annual canopy greenness (r 2 = 0.77– 0.85; p < 0.1), controlling for precipitation. The reason for this inverse relationship appears to be that litterfall also increased with increasing soil P and cation availability (r 2 = 0.88–0.98; p < 0.1), resulting in a decline in greenness with increasing annual litterfall (r 2 = 0.94; p < 0.1). As such, greater soil nutrient availability corresponded to greater leaf turnover, resulting in decreased greenness. However, these decreases in greenness with increasing soil P and cations were countered by increases in greenness with increasing soil nitrogen (N) (r 2 = 0.14; p < 0.1), which had no significant relationship with litterfall, likely reflecting a direct effect of soil N on leaf chlorophyll content, but not on litterfall rates. In addition, greenness increased with extractable soil aluminum (Al) (r 2 = 0.97; p < 0.1), but Al had no significant relationship with litterfall, suggesting a physiological adaptation of plants to high levels of toxic metals. Thus, spatial gradients in canopy greenness are not necessarily positive indicators of soil nutrient scarcity. Using a novel remote sensing index of canopy greenness limitation, we assessed how observed greenness compares with potential greenness. We found a strong relationship with soil N only (r 2 = 0.65; p < 0.1), suggesting that tropical canopy greenness in Panama is predominantly limited by soil N, even if plant productivity (e.g., litterfall) responds to rock-derived nutrients. Moreover, greenness limitation was also significantly correlated with fine root biomass and soil carbon stocks (r 2 = 0.62–0.71; p < 0.1), suggesting a feedback from soil N to canopy greenness to soil carbon storage. Altogether, these data point to the potential utility of a remote sensing product for assessing belowground properties in tropical ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Competing ferro- and antiferromagnetic exchange drives shape-selective $\mathrm{Co_3O_4}$ nanomagnetism

We have synthesized three different shapes of Co 3 O 4 nanoparticles to investigate the relationships between the surface Co 2+ and Co 3+ bonding quantified by exploiting the known exposed surface planes, terminations, and coordiations of Co 3 O 4 nanoparticle spheres, cubes and plates. Subsequently this information is related to the unusual behaviour observed in the magnetism. The competition of exchange interactions at the surface provides the mechanism for different behaviours in the shapes. The cubes display weakened antiferromagnetic interactions in the form of a spin-flop that occurs at the surface, while the plates show distinct ferromagnetic behaviour due to the strong competition between the interactions. We elucidate the spin properties which are highly sensitive to bonding and crystal field environments. This work provides a new window into the mechanisms behind surface magnetism.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Counting generations in birth and death processes with competing Erlang and exponential waiting times

Lymphocyte populations, stimulated in vitro or in vivo, grow as cells divide. Stochastic models are appropriate because some cells undergo multiple rounds of division, some die, and others of the same type in the same conditions do not divide at all. If individual cells behave independently, then each cell can be imagined as sampling from a probability density of times to division and death. The exponential density is the most mathematically and computationally convenient choice. It has the advantage of satisfying the memoryless property, consistent with a Markov process, but it overestimates the probability of short division times. With the aim of preserving the advantages of a Markovian framework while improving the representation of experimentally-observed division times, we consider a multi-stage model of cellular division and death. We use Erlang-distributed (or, more generally, phase-type distributed) times to division, and exponentially distributed times to death. We classify cells into generations, using the rule that the daughters of cells in generation n are in generation n + 1. In some circumstances, our representation is equivalent to established models of lymphocyte dynamics. We find the growth rate of the cell population by calculating the proportions of cells by stage and generation. The exponent describing the late-time cell population growth, and the criterion for extinction of the population, differs from what would be expected if N steps with rate λ were equivalent to a single step of rate λ/N. We link with a published experimental dataset, where cell counts were reported after T cells were transferred to lymphopenic mice, using Approximate Bayesian Computation. In the comparison, the death rate is assumed to be proportional to the generation and the Erlang time to division for generation 0 is allowed to differ from that of subsequent generations. The multi-stage representation is preferred to a simple exponential in posterior distributions, and the mean time to first division is estimated to be longer than the mean time to subsequent divisions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Competing incommensurate spin fluctuations and magnetic excitations in infinite-layer nickelate superconductors

The recently discovered infinite-layer nickelates show great promise in helping to disentangle the various cooperative mechanisms responsible for high-temperature superconductivity. However, lack of antiferromagnetic order in the pristine nickelates presents a challenge for connecting the physics of the cuprates and nickelates. Here, by using a quantum many-body Green’s function-based approach to treat the electronic and magnetic structures, we unveil the presence of many two- and three-dimensional magnetic stripe instabilities that are shown to persist across the phase diagram of LaNiO 2 . Our analysis indicates that the magnetic properties of the infinite-layer nickelates are closer to those of the doped cuprates, which host a stripe ground state, rather than the undoped cuprates. The computed longitudinal-spin, transverse-spin, and charge spectra of LaNiO 2 are found to contain an admixture of contributions from localized and itinerant carriers. Theoretically obtained dispersion of magnetic excitations (spin-flip) is found to be in good accord with the results of recent resonant inelastic X-ray scattering experiments. Our study gives insight into the origin of strong magnetic competition in the infinite-layer nickelates and their relationship with the cuprates.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The synthesis of competing phase GeSe and GeSe 2 2D layered materials

We report the synthesis of layered anisotropic semiconductor GeSe and GeSe 2 nanomaterials through low temperature and atmospheric pressure chemical vapor deposition using halide based precursors. The crystal phase is controlled by simply changing selenium vapor pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Recognition competes with hydration in anion-triggered monolayer formation of cyanostar supra-amphiphiles at aqueous interfaces

The triggered self-assembly of surfactants into organized layers at aqueous interfaces is important for creating adaptive nanosystems and understanding selective ion extraction. While these transformations require molecular recognition, the underlying driving forces are modified by the local environment in ways that are not well understood. Herein, we investigate the role of ion binding and ion hydration using cyanosurf, which is composed of the cyanostar macrocycle, and its binding to anions that are either size-matched or mis-matched and either weakly or highly hydrated. We utilize the supra-amphiphile concept where anion binding converts cyanosurf into a charged and amphiphilic complex triggering its self-organization into monolayers at the air–water interface. Initially, cyanosurf forms aggregates at the surface of a pure water solution. When the weakly hydrated and size-matched hexafluorophosphate (PF 6 - ) and perchlorate (ClO 4 - ) anions are added, the macrocycles form distinct monolayer architectures. Surface-pressure isotherms reveal significant reorganization of the surface-active molecules upon anion binding while infrared reflection absorption spectroscopy show the ion-bound complexes are well ordered at the interface. Vibrational sum frequency generation spectroscopy shows the water molecules in the interfacial region are highly ordered in response to the charged monolayer of cyanosurf complexes. Consistent with the importance of recognition, we find the smaller mis-matched chloride does not trigger the transformation. However, the size-matched phosphate (H 2 PO 4 - ) also does not trigger monolayer formation indicating hydration inhibits its interfacial binding. These studies reveal how anion-selective recognition and hydration both control the binding and thus the switching of a responsive molecular interface.

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

Wavelength dependent photochemistry of an iron dinitrogen hydride complex via multiple spectroscopies – competing ejection of axial ligands

Nitrogenase (N 2 ase) is a critical enzyme which catalyzes the reaction of N 2 → NH 3 in nature. Studies on the spectroscopy and photochemistry of trans-[Fe II (DMeOPrPE) 2 (N 2 )H][BPh 4 ] (1) and its isotopologues (2–6) provide a possible first step to evaluate the geometries and properties of the real N 2 ase–N 2 structure(s). In this article, we have used FT-IR, FT-Raman, synchrotron-based nuclear resonant vibrational spectroscopy (NRVS) and DFT calculations to examine and assign the normal modes of these complexes. In addition, we have monitored their wavelength dependent photochemistry using mid-IR, near-IR, NRVS, and Mössbauer spectroscopies. Two distinct photolysis pathways are observed with mid-IR at (nominal) 4 K – (1) the cleavage of Fe–N 2 bond in UV or visible light photolyses, which presents a unipolar disappearance of the N 2 peak at 2094 cm −1 and is recombinable; (2) the ejection of trans hydrogen atom with UV irradiation, which has a pair of bipolar peaks with the disappearance of N 2 at 2094 cm −1 and the appearance of a new species at 2056 cm −1 and is non-recombinable. The latter peak is well aligned with the N 2 peak in an Fe I reference complex (7). The combination of mid IR monitored photolysis/recombination and NRVS monitored photolysis form the central evidence for the conclusions in this article. In particular, the Fe II –N 2 and Fe I –H·dissociations are in competition with each other in UV or UV-inclusive photolyses of this dinitrogen hydride complex. In addition, near-IR and Mössbauer also provide consistent evidence about Fe I . This wavelength dependent photochemical work is the first one on a reaction active N 2 ase–N 2 model complex and it also demonstrates the competition ejection between two axial ligands (H· and N 2 ). It offers valuable information for future studies on real N 2 ase–N 2 and its photolysis products.

Dong, Weibing [Liaoning Normal University (China)]↗
DOE OSTI2020

Surface facet dependence of competing alloying mechanisms

Metal alloys are ubiquitous in many branches of heterogeneous catalysis, and it is now fairly well established that the local atomic structure of an alloy can have a profound influence on its chemical reactivity. While these effects can be difficult to probe in nanoparticle catalysts, model studies using well defined single crystal surfaces alloyed with dopants enable these structure–function correlations to be drawn. The first step in this approach involves understanding the alloying mechanism and the type of ensembles formed. In this study, we examined the atomic structure of RhCu single-atom alloys formed on Cu(111), Cu(100), and Cu(110) surfaces. Our results show a striking difference between Rh atoms alloying in Cu(111) vs the more open Cu(100) and Cu(110) surface facets. Unlike Cu(111) on which Rh atoms preferentially place-exchange with Cu atoms in the local regions above step edges leaving the majority of the Cu surface free of Rh, highly dispersed, homogeneous alloys are formed on the Cu(100) and (110) surfaces. These dramatically different alloying mechanisms are understood by quantifying the energetic barriers for atomic hopping, exchange, swapping, and vacancy filling events for Rh atoms on different Cu surfaces through theoretical calculations. Density functional theory results indicate that the observed differences in the alloying mechanism can be attributed to a faster hopping rate, relatively high atomic exchange barriers, and stronger binding of Rh atoms in the vicinity of step edges on Cu(111) compared to Cu(110) and Cu(100). Furthermore, these model systems will serve as useful platforms for examining structure sensitive chemistry on single-atom alloys.

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

The competing effects of wave amplitude and collisions on multi-ion species suppression of stimulated Brillouin scattering in inertial confinement fusion Hohlraums

Reduction in stimulated Brillouin scattering (SBS) from National Ignition Facility Hohlraums has been predicted through the use of multi-ion species materials on Hohlraum walls. This approach to controlling SBS is based upon introducing a lighter ion species to the heavier ion species Hohlraum wall in order to greatly increase the ion Landau damping of ion acoustic waves (IAWs). In a collisionless plasma, if the IAWs driven by SBS reach sufficient amplitudes, this increased damping is reduced or even eliminated by ion trapping in the IAWs. Here, the nonlinear behavior of IAWs is simulated with a multi-ion species Vlasov code, including interspecies ion–ion collisions, self-collisions, and electron–ion pitch-angle collisions. The effect of collisions on the trapping of ions and electrons in a large-amplitude IAW is studied in a regime of relevance to current Inertial Confinement Fusion experiments. Our simulations show that collisions can scatter trapped particles out of resonance with the IAW, suppressing trapping and helping to maintain an effective Landau damping of the IAW. The IAW amplitude required to trap particles in the presence of strong collisions is estimated analytically. These estimates are tested for strongly damped IAWs in tantalum oxide and pure helium plasmas. Here our simulations show that, above a threshold amplitude, the damping is reduced by an amount inversely proportional to the wave amplitude. Thus, the success of controlling SBS using a multispecies plasma may depend sensitively on laser power and pulse length.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Competing polar phases in 2D ferroelectric transition metal thio- and selenophosphates

The aim of this Perspective is to provide an in-depth discussion of a certain class of 2D ferroelectrics that feature a van der Waals gap where more than one polar phase can exist energetically close to the ground state. Polar phases of interest can include different ferroelectric, antiferroelectric, and paraelectric phases, which can be transformed into each other through external stimuli, offering unprecedented control over polar material properties. With this level of control, important size limitations and integration problems can be overcome, and material platforms with tunable polar properties for multi-functional devices and sensors can be developed for the next generation of information and energy technologies. We highlight the co-existence of polar properties that have been found on local scales using advanced local characterization techniques as well as methods to control polar properties in transition metal thio-/selenophosphates. In conclusion, we give an overview of future challenges and opportunities in this emerging field of energetically close polar phases.

36 MATERIALS SCIENCE↗