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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Deep exclusive meson production as a probe to the puzzle of Λ hyperon polarization

In the 1970s, an unexpected transverse Λ polarization in unpolarized proton-beryllium collisions was discovered, which initiated extensive studies on spin phenomena in high-energy physics. Over the past five decades, similar transverse Λ polarization has been observed across various collision systems, including lepton-hadron deep-inelastic scattering, hadron-hadron collisions, and electron-positron collisions. Despite numerous promising theoretical models, the fundamental mechanism underlying this polarization phenomenon remains inconclusive to this day. However, in both longitudinally and transversely polarized lepton-hadron and hadron-hadron collisions, it is found that the Λ hyperon is polarized with respect to the initial parton spin direction. How the Λ hyperon acquires its spin has become one of the most crucial questions to address in order to resolve this puzzle. In this paper, I propose to use an exclusive process that can be measured at the Electron-Ion Collider, the deep exclusive meson production, to explicitly test the mechanism of Λ polarization. The outcomes of this experimental measurement are anticipated to unveil the dominant mechanism by which Λ obtains its spin, eliminating many of the ambiguities that have been encountered in previous studies. Finally, experimental challenges and requirements are discussed. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

New Mechanism for Yield Point Phenomena

Yield point phenomena (YPP) are widely attributed to discrete dislocation locking by solute atmospheres. An alternate YPP mechanism was recently suggested by simulations of Ta single crystals without any influence of solutes or discrete dislocations. The general meso-scale (GM) simulations consist of crystal plasticity (CP) plus accounting for internal stresses of geometrically necessary dislocation content. GM predicted the YPP while CP did not, suggesting a novel internal stress mechanism. The predicted YPP varied with crystal orientation and boundary conditions, contrary to expectations for a solute mechanism. The internal stress mechanism was probed by experimentally deforming oligocrystal Ta samples and comparing the results with independent GM simulations. Strain distributions of the experiments were observed with high-resolution digital image correlation. A YPP stress–strain response occurred in the 0–2% strain range in agreement with GM predictions. Shear bands appeared concurrent with the YPP stress–strain perturbation in agreement with GM predictions. At higher strains, the shear bands grew at progressively slower rates in agreement with GM predictions. It was concluded that the internal stress mechanism can account for the existence of YPP in a wide variety of materials including ones where interstitial-dislocation interactions and dislocation transient avalanches are improbable. Furthermore, the internal stress mechanism is a CP analog of various micro-scale mechanisms of discrete dislocations such as pile-up or bow-out. It may operate concurrently with strain aging, or either mechanism may operate alone. A suggestion was made for a future experiment to answer this question.

42 ENGINEERING↗
DOE OSTI2020

Preparation and Characterization of Inclusion Complexes of β-Cyclodextrin and Phenolics from Wheat Bran by Combination of Experimental and Computational Techniques

Bitterness often associated with whole wheat products may be related to phenolics in the bran. Cyclodextrins (CDs) are known to form inclusion complexes. The objective was to form inclusion complexes between β-CD and wheat phenolics. Pure phenolic acids (trans-ferulic acid (FA), caffeic acid (CA), and p-coumaric acid (CO)) and phenolic acids from wheat bran were used to investigate complex formation potential. Complexes were characterized by spectroscopy techniques, and a computational and molecular modeling study was carried out. The relative amount of complex formation between β-CD and wheat bran extract was CA > CO > FA. The phenolic compounds formed inclusion complexes with β-CDs by non-covalent bonds. The quantum-mechanical calculations supported the experimental results. The most stable complex was CO/β-CD complex. The ΔH value for CO/β-CD complex was -11.72 kcal/mol and was about 3 kcal/mol more stable than the other complexes. The QSPR model showed good correlation between binding energy and 1H NMR shift for the H5 signal. This research shows that phenolics and β-CD inclusion complexes could be utilized to improve the perception of whole meal food products since inclusion complexes have the potential to mask the bitter flavor and enhance the stability of the phenolics in wheat bran.

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

Direct functionalization of C-H bonds by electrophilic anions

Bond formation between two of the most inert molecules, alkanes and [B12X12]2- (X = Cl, Br), is performed in a two step process. Fragmentation of [B12X12]2- in the gas phase generates highly reactive [B12X11]- ions which spontaneously react with alkanes. The reaction mechanism was investigated using tandem mass spectrometry and gas-phase vibrational spectroscopy combined with electronic structure calculations. This effort revealed the unprecedented and counterintuitive electrophilic substitution of a proton in an alkane by a negatively charged ion resulting in a B-C bond formation. The product is a dianionic [B12X11CnH2n+1]2- species, in which H+ is electrostatically bound to the dianion. High flux ion soft-landing was performed to co-deposit [B12X11]- and complex organic molecules (phthalates) in thin layers on surfaces. Molecular structure analysis of the product films revealed that C-H functionalization by [B12X11]- occured in the presence of other more reactive functional groups. This observation demonstrates the utility of highly reactive fragment ions for defined bond formation processes and may pave the way to the use of gas phase ion chemistry for chemical synthesis in the condensed phase.

Warneke, Jonas↗
DOE OSTI2023

Floquet engineering of strongly driven excitons in monolayer tungsten disulfide

Interactions of quantum materials with strong-laser fields can induce exotic nonequilibrium electronic states. Monolayer transition-metal dichalcogenides, a new class of direct-gap semiconductors with prominent quantum confinement, offer exceptional opportunities toward Floquet engineering of quasiparticle electron-hole states, or excitons. Strong-field driving has a potential to achieve enhanced control of electronic band structure, thus a possibility to open a new realm of exciton light-matter interactions. However, experimental implementation of strongly-driven excitons has so far remained out of reach. Here, we use mid-infrared laser pulses below the optical bandgap to excite monolayer tungsten disulfide up to a field strength of 0.3 V/nm, and demonstrate strong-field light dressing of excitons in the excess of a hundred millielectronvolt. Our high-sensitivity transient absorption spectroscopy further reveals formation of a virtual absorption feature below the 1s-exciton resonance, which is assigned to a light-dressed sideband from the dark 2p-exciton state. Quantum-mechanical simulations substantiate the experimental results and enable us to retrieve real-space movies of the exciton dynamics. Here, this study advances our understanding of the exciton dynamics in the strong-field regime, and showcases the possibility of harnessing ultrafast, strong-field phenomena in device applications of two-dimensional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electronic, magnetic and structural properties of CoFeVAl and CoFeV 0.5 Mn 0.5 Al

Abstract In this study, we present results of a comprehensive computational and experimental study of CoFeVAl and CoFeV 0.5 Mn 0.5 Al Heusler alloys. It is shown that while CoFeVAl exhibits a fairly large degree of spin polarization, this material is not half-metallic due to the presence of the vanadium spin-down states at the Fermi level. However, replacing 50% of vanadium with manganese results in a nearly half-metallic transition, largely due to the shift of the Fermi level towards occupied states. Moreover, the half-metallicity of CoFeV 0.5 Mn 0.5 Al is rather robust in a wide range of considered mechanical strain and under experimentally observed B2-type atomic disorder, thus making this alloy potentially suitable for practical spintronic applications. Both considered alloys exhibit ferromagnetic alignment at larger lattice constants, aside from a relatively small magnetic moment of vanadium which is anti-aligned with the magnetic moments of Co, Fe and Mn. We have synthesized both CoFeVAl and CoFeV 0.5 Mn 0.5 Al alloys in cubic structure with some structural disorder using arc melting and annealing. The structural and magnetic properties of the synthesized CoFeV 0.5 Mn 0.5 Al alloy are in good agreement with the theoretical calculations but vary slightly from the parent compound.

Physics↗
NASA NTRS2005

Pressure Dependence of Insulator-Insulator Contact Charging

The mechanism of insulator-insulator triboelectric (contact) charging is being studied by the Electrostatics and Surface Physics Laboratory at KSC. The hypothesis that surface ion exchange is the primary mechanism is being tested experimentally. A two-phase model based on a small partial pressure of singly charged ions in an ambient ideal gas in equilibrium with a submonolayer adsorbed film will provide predictions about charging as a function Of ion mass, pressure, temperature, and surface adsorption energy. Interactions between ions will be considered in terms of coulombic and screened potential energies. This work is yielding better understanding of the triboelectrification of insulators, which is an important problem in. space exploration technology. The work is also relevant to important industrial processes such as xerography and the application of paints and coatings. Determining a better understanding of the fundamental mechanism of insulator-insulator triboelectrification will hopefully lead to better means of eliminating or at least mitigating its hazards and enhancing its useful applications.

Hogue, Michael D.↗
DOE OSTI2023

Gate-Tunable Multiband Transport in ZrTe 5 Thin Devices

Interest in ZrTe 5 has been reinvigorated in recent years owing to its potential for hosting versatile topological electronic states and intriguing experimental discoveries. However, the mechanism of many of its unusual transport behaviors remains controversial: for example, the characteristic peak in the temperature-dependent resistivity and the anomalous Hall effect. Here, through employing a clean dry-transfer fabrication method in an inert environment, we successfully obtain high-quality ZrTe 5 thin devices that exhibit clear dual-gate tunability and ambipolar field effects. Such devices allow us to systematically study the resistance peak as well as the Hall effect at various doping densities and temperatures, revealing the contribution from electron–hole asymmetry and multiple-carrier transport. By comparing with theoretical calculations, we suggest a simplified semiclassical two-band model to explain the experimental observations. Finally, our work helps to resolve the longstanding puzzles on ZrTe 5 and could potentially pave the way for realizing novel topological states in the two-dimensional limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Investigation of residual stress distribution in wire-arc directed energy deposited refractory molybdenum alloy utilizing numerical thermo-mechanical analysis and neutron diffraction method

Directed energy deposition (DED), a metal additive manufacturing (AM) technique, offers higher deposition rates and energy efficiency, making it suitable for fabricating components from refractory molybdenum alloys, such as molybdenum-titanium-zirconium (TZM). However, large thermal gradients and non-equilibrium thermal cycles in DED could generate high residual stress in the component, potentially deteriorating quality and performance. Thus, this study aims to investigate residual stress generation and its distribution in wire-arc DED of TZM thin-wall, utilizing thermo-mechanical analysis and high-fidelity neutron diffraction (ND) method. Two interpass temperatures (50°C and 200°C) have been considered to investigate their impact on residual stress formation. During experiments, in-situ thermal data has been recorded using thermocouples, which have been utilized for calibrating the thermal model. Thermocouple data shows a good agreement with the simulation results, having a difference of less than 10 %. Post-deposition part deformation has been observed, which is measured using a coordinate measuring machine, showing maximum values of 0.93 mm and 0.78 mm for interpass temperatures of 50°C and 200°C, respectively. Numerical predictions of distortion deviated by less than 15% from the experimental results. ND measurement and simulation results indicate that residual stress magnitude and evolution vary across the TZM deposits, revealing microstructural anisotropy in both conditions. Notably, lower interpass temperatures resulted in higher residual stresses, confirmed by experimental and simulation data. Further, this study demonstrated that an integrated experimental and thermo-mechanical analysis can potentially reveal the temperature history, part deformation, and residual stress formation in wire-arc DED TZM alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Elucidating the mechanical and thermal response of nanotwinned Ni alloys

Transformative advances in nanoscale materials synthesis, characterization and modeling are enabling the synthesis of materials with unprecedent properties and greater understanding of the nanoscale mechanisms that underpin these properties. Nanotwinned Cu alloys have received considerable attention due to their impressive balance of strength and ductility, but they have limited microstructural stability. Recent instantiation of nanotwins in sputter deposited Ni-Mo-W, and several commercial Ni-based superalloys, point to the potential development of a new class of high temperature materials with a very beneficial suite of mechanical and physical properties. The experimental study described in this report was undertaken to elucidate the nanoscale origins of the thermal and mechanical behavior of nanotwinned Ni alloys. Micropillar compression experiments have shown nanotwinned Ni 85 Mo 15-x W x alloys to possess unusually high strengths above 3.5GPa and enhanced microstructural stability. The strength of these nanotwinned alloys is determined by the abrupt formation of shear bands. This study focused on identifying the nanoscale trigger, or triggers, for shear banding in nanotwinned materials using in situ experiments and atomic-scale postmortem analysis. Contrasting and comparing the mechanical response and postmortem nanostructures of “Mo-rich” and “W-rich” nanotwinned specimens elucidated the importance of the lateral motion of easy glide defects that results in erasure of twins and local coarsening of the nanotwinned microstructure. This twin coarsening was then associated with very localized plasticity, strain softening, and shear band formation. The difference between alloys was further studied by considering the role of various material factors: stacking fault energy, coherent twin boundary spacing and flatness, grain size, and the interactions of solute atoms with twin and grain boundaries. The effect of alloy composition and sputtering power and temperature were also investigated and used to control twin spacing and geometry. Combined with atomic-scale simulations, these experiments insights should allow us to identify strategies for achieving concomitant ultrahigh strength and ductility in nanotwinned Ni alloys. In parallel but synergistic studies, our work was buoyed by collaborative state-of-the-art nanoscale orientation and strain mapping at the DOE National Center for Electron Microscopy (NCEM). For example, novel 4D-STEM techniques were used to acquire nanoscale strain maps. The extremely fine twin spacing limited our measurements of atomic-scale thermal expansion within twins, but recent results from NCEM suggest that it will soon be possible to conduct such measurements and to unravel the origins of the novel thermal expansion characteristics of nanotwinned Ni alloys.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Thermal/Mechanical Response and Damage Growth in Polymeric Composites at Cryogenic Temperatures

In order to increase the reliability of the next generation of space transportation systems, the mechanical behavior of polymeric matrix composite (PMC) materials at cryogenic temperatures must be investigated. This paper presents experimental data on the residual mechanical properties of a carbon fiber polymeric composite, IM7/PETI-5 both before and after aging at cryogenic temperatures. Tension modulus and strength were measured at room temperature, -196 C, and -269 C on five different specimen ply lay-ups, [0](sub 12), [90](sub 12), [+/-45](sub 3S), [+/-25](sub 3s) and [45,90(sub 3),-45,0(sub 3),-45,90(sub 3),45]. Specimens were preconditioned with one set of coupons being isothermally aged for 555 hours at -184 C in an unloaded state. Another set of corresponding coupons were mounted in constant displacement fixtures such that a constant uniaxial strain was applied to the specimens for 555 hours at -184 C. The measured lamina level properties indicated that cryogenic temperatures have an appreciable influence on behavior, and residual stress calculations based on lamination theory showed that the transverse tensile ply stresses could be quite high for cryogenic test temperatures. Microscopic examination of the surface morphology showed evidence of degradation along the exposed edges of the material due to aging at cryogenic temperatures.

Whitley, Karen S.↗
DOE OSTI2022

Identifying $\textit{f}$-electron symmetries of UTe 2 with O-edge resonant inelastic x-ray scattering

The recent discovery of spin-triplet superconductivity emerging from a nonmagnetic parent state in UTe 2 has stimulated great interest in the underlying mechanism of Cooper pairing. Experimental characterization of short-range electronic and magnetic correlations is vital to understanding these phenomena. Here we use resonant inelastic x-ray scattering (RIXS), x-ray absorption spectroscopy (XAS), and atomic-multiplet-based modeling to shed light on the active debate between $5f^26d^1$-based models with singlet crystal field states versus $5f^3$-based models that predict atomic Kramers doublets and much greater $5\textit{f}$ itinerancy. In this work, the XAS and RIXS data are found to agree strongly with predictions for a $5f^26d^1$-like valence electron configuration with weak intradimer magnetic correlations, and provide a context for interpreting recent investigations of the electronic structure and superconducting pairing mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2004

Unfolding of Proteins: Thermal and Mechanical Unfolding

We have employed a Hamiltonian model based on a self-consistent Gaussian appoximation to examine the unfolding process of proteins in external - both mechanical and thermal - force elds. The motivation was to investigate the unfolding pathways of proteins by including only the essence of the important interactions of the native-state topology. Furthermore, if such a model can indeed correctly predict the physics of protein unfolding, it can complement more computationally expensive simulations and theoretical work. The self-consistent Gaussian approximation by Micheletti et al. has been incorporated in our model to make the model mathematically tractable by signi cantly reducing the computational cost. All thermodynamic properties and pair contact probabilities are calculated by simply evaluating the values of a series of Incomplete Gamma functions in an iterative manner. We have compared our results to previous molecular dynamics simulation and experimental data for the mechanical unfolding of the giant muscle protein Titin (1TIT). Our model, especially in light of its simplicity and excellent agreement with experiment and simulation, demonstrates the basic physical elements necessary to capture the mechanism of protein unfolding in an external force field.

Hur, Joe S.↗
NASA NTRS1990

Numerical prediction of turbulent flame stability in premixed/prevaporized (HSCT) combustors

A numerical analysis of combustion instabilities that induce flashback in a lean, premixed, prevaporized dump combustor is performed. KIVA-II, a finite volume CFD code for the modeling of transient, multidimensional, chemically reactive flows, serves as the principal analytical tool. The experiment of Proctor and T'ien is used as a reference for developing the computational model. An experimentally derived combustion instability mechanism is presented on the basis of the observations of Proctor and T'ien and other investigators of instabilities in low speed (M less than 0.1) dump combustors. The analysis comprises two independent procedures that begin from a calculated stable flame: The first is a linear increase of the equivalence ratio and the second is the linear decrease of the inflow velocity. The objective is to observe changes in the aerothermochemical features of the flow field prior to flashback. It was found that only the linear increase of the equivalence ratio elicits a calculated flashback result. Though this result did not exhibit large scale coherent vortices in the turbulent shear layer coincident with a flame flickering mode as was observed experimentally, there were interesting acoustic effects which were resolved quite well in the calculation. A discussion of the k-e turbulence model used by KIVA-II is prompted by the absence of combustion instabilities in the model as the inflow velocity is linearly decreased. Finally, recommendations are made for further numerical analysis that may improve correlation with experimentally observed combustion instabilities.

Winowich, Nicholas S.↗
DOE OSTI2026

All-Polyester Multilayer Plastics (‘All-Polyester MLPs’): A Redesign for Inherently Recyclable Plastics

Multilayer plastics (MLPs) are widely used in modern packaging because they combine multiple functions such as oxygen and moisture barriers, mechanical strength, puncture resistance, and heat sealability into lightweight and cost-effective packaging solutions. These attributes are essential for food, beverage, pharmaceutical, and consumer goods packaging. However, conventional commercial MLPs typically consist of five to twelve layers made from chemically incompatible materials, including polyolefins, polyethylene terephthalate, nylon, ethylene-vinyl alcohol (EVOH), adhesives, and tie layers. This complexity makes MLPs extremely difficult to recycle. As a result, the vast majority of multilayer plastics (MLPs) are disposed of through landfilling or incineration. This disposal pathway perpetuates demand for virgin material production, thereby driving high industrial energy consumption, increasing greenhouse gas (GHG) emissions, and contributing to the long-term accumulation of plastic waste. The scope of work included: (1) Design and fabrication of all-polyester multilayer structures using commercially relevant processing methods; (2) Experimental validation of barrier, mechanical, and sealing performance; (3) Demonstration of both mechanical and chemical recycling pathways; and (4) Comprehensive techno-economic analysis (TEA) and life-cycle assessment (LCA) to quantify cost, energy, and environmental impacts.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The Mechanism of Fluorine Doping for the Enhanced Lithium Storage Behavior in Cation-Disordered Cathode Oxide

Li-rich cation-disordered rock-salt (DRX) materials have emerged as promising candidates for high-capacity oxide cathodes. Their fluorinated variants have shown improved cycling stability with effectively suppressed oxygen loss. However, a comprehensive understanding of how fluorination impacts the multiscale structure and lithium transportation in DRX remains elusive in experiments. In this study, the neutron total scattering technique in conjunction with the advanced reverse Monte Carlo (RMC) fitting method is employed to characterize the intricate structure of Li 1.16 Ti 0.37 Ni 0.37 Nb 0.1 O 2 (LTNNO) and the fluorinated Li 1.2 Ti 0.35 Ni 0.35 Nb 0.1 O 1.8 F 0.2 (LTNNOF). Through rigorous statistical analysis, the multiscale structural evolution upon fluorination is quantified from atomic (≤5 Å) to long-range scale (≈100 Å). The local Li-rich environments around F induce a modest 2.4% increment in the number of fast Li 0TM (transition metal) channels. Crucially, at a broader scale, the proportion of 0TM channels participating in percolation increases significantly from 2.9% in LTNNO to 8.7% in LTNNOF. Fluorination improves the capacity release mainly through merging isolated fast Li channels into the percolation network. This work experimentally unravels the multiscale mechanism of fluorination-induced performance improvement in DRX materials and highlights the necessity of adopting an advanced RMC fitting method to obtain a full view of the complex structural features in developing high-capacity DRX cathodes.

25 ENERGY STORAGE↗
DOE OSTI2022

In-situ imaging of nucleation and growth of superlattices from nanoscale colloidal nanoparticles

Nanoparticle-based superlattices have attracted extensive research efforts due to their versatile composition and packing-dependent optical, magnetic, electronic, catalytic, mechanical properties. Yet the experimental understanding of the thermodynamics and pathways of the crystallization processes for these systems, which govern their ultimate morphology, size, and packing structure, has for long remained underexplored. Here, this minireview highlights recent integration of liquid-phase transmission electron microscopy, which allows for real-space, real-time direct imaging of the crystallization processes at the single-particle level, with simulation and the conceptual framework established by pioneers such as Dr. A. A. Chernov. Different aspects of superlattice formation were revealed by direct imaging for the first time, such as the existence of prenucleation precursor in nonclassical crystallization, surface energy-dependent growth, and coalescence, allowing for the charting of phase coordinates and thermodynamic quantities at the nanoscale. We discuss the similarities and differences of crystal growth behaviors in atomic and nanoparticle systems, as well as engineering opportunities to fashion, shape, and achieve quality control in superlattice formation from nanoparticles, for next-generation optical and mechanical metamaterials.

36 MATERIALS SCIENCE↗