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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Magnetism and electronic structure of CoFeCrX (X = Si, Ge) Heusler alloys

The structural, electronic, and magnetic properties of CoFeCrX (X = Si, Ge) Heusler alloys have been investigated. Experimentally, the alloys were synthesized in the cubic L2{sub 1} structure with small disorder. The cubic phase of CoFeCrSi was found to be highly stable against heat treatment, but CoFeCrGe disintegrated into other new compounds when the temperature reached 402 °C (675 K). Although the first-principle calculation predicted the possibility of tetragonal phase in CoFeCrGe, the tetragonal phase could not be stabilized experimentally. Both CoFeCrSi and CoFeCrGe compounds showed ferrimagnetic spin order at room temperature and have Curie temperatures (T{sub C}) significantly above room temperature. The measured T{sub C} for CoFeCrSi is 790 K but that of CoFeCrGe could not be measured due to its dissociation into new compounds at 675 K. The saturation magnetizations of CoFeCrSi and CoFeCrGe are 2.82 μ{sub B}/f.u. and 2.78 μ{sub B}/f.u., respectively, which are close to the theoretically predicted value of 3 μ{sub B}/f.u. for their half-metallic phases. The calculated band gaps for CoFeCrSi and CoFeCrGe are, respectively, 1 eV and 0.5 eV. These materials have potential for spintronic device applications, as they exhibit half-metallic electronic structures with large band gaps, and Curie temperatures significantly above room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Cold freeze out of superheavy dark matter and Hubble tension

We present a unified framework, the "X miracle", in which dark matter consists of superheavy, nonthermal X particles whose relic abundance is determined not by the conventional weak-scale, semi-relativistic ("hot") freeze-out of WIMPs, but by annihilation or decay occurring within the smallest and earliest gravitationally bound objects. Unlike thermal WIMPs, which decouple at velocities of order 0.3c with relic abundance ρ∞ set by weak-scale interactions, X particles are produced nonthermally with an initial overabun dance ρ ini >> ρ ∞ . They become nonrelativistic extremely early, redshift to ultra-cold velocities, allowing collapse into compact bound structures characterized by a novel quantum gravitational scale, r X = 4$\hbar$ 2 $/Gm^3_X$ = 10 −13 m $\hbar$$/m_Xc$, much larger than the Compton wavelength. The framework predicts a particle mass of 10 12 GeV and an enhanced cross section of 10 −21 m 3 /s. Overlapping particle wavefunctions in these compact structures drive annihilation or decay into additional radiation, leading to a "cold" freeze-out that converts most of ρ ini into radiation while leaving a relic density ρ ∞ . Solutions to the Boltzmann equation indicate that an extreme ("big") depletion, with only one particle in a billion surviving, yields an additional radiation contribution $ΔN_{eff}$ ≈ 0.4, which could help alleviate the Hubble tension. For particles of 10 12 GeV, the scenario predicts a dark coupling constant α X = 0.09 that is responsible for an instanton-induced decay process, consistent with current UHECR bounds. Early collapse at 10 −6 s may release binding energy as high-frequency (100kHz) gravitational waves or ultralight GUT-scale axions (10 −9 eV). Superheavy sterile neutrinos provide a natural particle realization, linking dark matter to neutrino mass and baryogenesis. If gravitationally produced, this framework favors high-scale inflation and effi cient reheating. The "X miracle" thus demonstrates that dark matter need not be weak-scale: gravitational dynamics can control freeze-out and evolution, producing multi-messenger observational signatures in UHECRs, axions, gravitational waves, and small-scale structures.

Xu, Zhijie Jay [Pacific Northwest National Laborat↗
DOE OSTI2021

Direct interaction of DNA repair protein tyrosyl DNA phosphodiesterase 1 and the DNA ligase III catalytic domain is regulated by phosphorylation of its flexible N-terminus

Tyrosyl DNA phosphodiesterase 1 (TDP1) and DNA Ligase IIIα (LigIIIα) are key enzymes in single-strand break (SSB) repair. TDP1 removes 3'-tyrosine residues remaining after degradation of DNA topoisomerase (TOP) 1 cleavage complexes trapped by either DNA lesions or TOP1 inhibitors. It is not known how TDP1 is linked to subsequent processing and LigIIIα-catalyzed joining of the SSB. Here we define a direct interaction between the TDP1 catalytic domain and the LigIII DNA-binding domain (DBD) regulated by conformational changes in the unstructured TDP1 N-terminal region induced by phosphorylation and/or alterations in amino acid sequence. Full-length and N-terminally truncated TDP1 are more effective at correcting SSB repair defects in TDP1 null cells compared with full-length TDP1 with amino acid substitutions of an N-terminal serine residue phosphorylated in response to DNA damage. TDP1 forms a stable complex with LigIII 170-755 , as well as full-length LigIIIα alone or in complex with the DNA repair scaffold protein XRCC1. Small-angle X-ray scattering and negative stain electron microscopy combined with mapping of the interacting regions identified a TDP1/LigIIIα compact dimer of heterodimers in which the two LigIII catalytic cores are positioned in the center, whereas the two TDP1 molecules are located at the edges of the core complex flanked by highly flexible regions that can interact with other repair proteins and SSBs. As TDP1and LigIIIα together repair adducts caused by TOP1 cancer chemotherapy inhibitors, the defined interaction architecture and regulation of this enzyme complex provide insights into a key repair pathway in nonmalignant and cancer cells.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

Theoretical study of lithium clusters by electronic stress tensor

We study the electronic structure of small lithium clusters Li{sub n} (n = 2 ∼ 8) using the electronic stress tensor. We find that the three eigenvalues of the electronic stress tensor of the Li clusters are negative and degenerate, just like the stress tensor of liquid. This leads us to propose that we may characterize a metallic bond in terms of the electronic stress tensor. Our proposal is that in addition to the negativity of the three eigenvalues of the electronic stress tensor, their degeneracy characterizes some aspects of the metallic nature of chemical bonding. To quantify the degree of degeneracy, we use the differential eigenvalues of the electronic stress tensor. By comparing the Li clusters and hydrocarbon molecules, we show that the sign of the largest eigenvalue and the differential eigenvalues could be useful indices to evaluate the metallicity or covalency of a chemical bond.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Reconciling dwarf galaxies with ΛCDM cosmology: simulating a realistic population of satellites around a Milky Way-mass galaxy

Low-mass “dwarf” galaxies represent the most significant challenges to the cold dark matter (CDM) model of cosmological structure formation. Because these faint galaxies are (best) observed within the Local Group (LG) of the Milky Way (MW) and Andromeda (M31), understanding their formation in such an environment is critical. We present first results from the Latte Project: the Milky Way on Feedback in Realistic Environments (FIRE). This simulation models the formation of an MW-mass galaxy to z=0 within ΛCDM cosmology, including dark matter, gas, and stars at unprecedented resolution: baryon particle mass of 7070 M{sub ⊙} with gas kernel/softening that adapts down to 1 pc (with a median of 25--60 pc at z=0). Latte was simulated using the GIZMO code with a mesh-free method for accurate hydrodynamics and the FIRE-2 model for star formation and explicit feedback within a multi-phase interstellar medium. For the first time, Latte self-consistently resolves the spatial scales corresponding to half-light radii of dwarf galaxies that form around an MW-mass host down to M{sub star}≳10{sup 5} M{sub ⊙}. Latte’s population of dwarf galaxies agrees with the LG across a broad range of properties: (1) distributions of stellar masses and stellar velocity dispersions (dynamical masses), including their joint relation; (2) the mass–metallicity relation; and (3) diverse range of star formation histories, including their mass dependence. Thus, Latte produces a realistic population of dwarf galaxies at M{sub star}≳10{sup 5} M{sub ⊙} that does not suffer from the “missing satellites” or “too big to fail” problems of small-scale structure formation. We conclude that baryonic physics can reconcile observed dwarf galaxies with standard ΛCDM cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

MicroED for rapid and comprehensive characterization of the unknown small molecule composition of crude plant and soil extracts

This project implemented at PNNL a method introduced recently for de novo structure elucidation of small organic molecules: Micro-Electron Diffraction (henceforth microED). Micro-ED is an alternative to X-ray diffraction (XRD) or Nuclear Magnetic Resonance (NMR) for atomic-resolution structure elucidation of small organic or biological molecules, and it can succeed in solving structures when these well-established methods fail. In particular, microED offers the possibility of determining structures from far smaller quantities of material than would be required for NMR or even XRD, or from substances that fail to form crystals suitable (i.e., large enough) for X-ray crystallography, because microED requires only microcrystalline samples: in principle, a single crystal with ca. 100 nm dimensions would be suitable. MicroED is performed typically with standard electron microscopy (EM) instrumentation. The substantial potential of microED has drawn significant attention and examples of its use to solve difficult structure elucidation problems where X-ray or NMR methods failed has been described recently.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Beware of fake ν ’s: The effect of massive neutrinos on the nonlinear evolution of cosmic structure

Massive neutrinos suppress the growth of cosmic structure on small, nonlinear scales. It is thus often proposed that using statistics beyond the power spectrum can tighten constraints on the neutrino mass by extracting additional information from these nonlinear scales. We study the information content regarding neutrino mass at the field level, quantifying how much of this information arises from the difference in nonlinear evolution between a cosmology with one fluid [cold dark matter (CDM)] and two fluids ( CDM + neutrinos ). We do so by running two N -body simulations, one with and one without massive neutrinos, both with the same phases, and matching their linear power spectrum at a given low redshift. This effectively isolates the information encoded in the linear initial conditions from the nonlinear cosmic evolution. We demonstrate that, for k ≲ 1 h / Mpc , and for a single redshift, there is negligible difference in the real-space CDM field between the two simulations. This suggests that all the information regarding neutrino mass is in the linear power spectrum set by the initial conditions. Thus, any probe based on the CDM field alone will have negligible constraining power beyond that which exists at the linear level over the same range of scales. Consequently, any probe based on the halo field will contain little information beyond the linear power. We find similar results for the matter field responsible for weak lensing. We also demonstrate that there may be much information beyond the power spectrum in the 3D matter field; however, this is not observable in modern surveys via dark matter halos or weak lensing. Finally, we show that there is additional information to be found in redshift space.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

SMALL-ANGLE NEUTRON SCATTERING CHARACTERIZATION OF THE STRUCTURE OF NANOPOROUS CARBONS FOR ENERGY-RELATED APPLICATIONS

We used small-angle neutron scattering (SANS) and neutron contrast variation to study the structure of four nanoporouscarbons prepared by thermo-chemical etching of titanium carbide TiC in chlorine at 300, 400, 600, and 800 C with pore diameters ranging between -4 and -11 {angstrom}. SANS patterns were obtained from dry samples and samples saturated with deuterium oxide (D{sub 2}O) in order to delineate origin of the power law scattering in the low Q domain as well as to evaluate pore accessibility for D{sub 2}O molecules. SANS cross section of all samples was fitted to Debye-Anderson-Brumberger (DAB), DAB-Kirste-Porod models as well as to the Guinier and modified Guinier formulae for cylindrical objects, which allowed for evaluating the radii of gyration as well as the radii and lengths of the pores under cylindrical shape approximation. SANS data from D{sub 2}O-saturated samples indicate that strong upturn in the low Q limit usually observed in the scattering patterns from microporous carbon powders is due to the scattering from outer surface of the powder particles. Micropores are only partially filled with D{sub 2}O molecules due to geometrical constraints and or partial hydrophobicity of the carbon matrix. Structural parameters of the dry carbons obtained using SANS are compared with the results of the gas sorption measurements and the values agree for carbide-derived carbons (CDCs) obtained at high chlorination temperatures (>600 C). For lower chlorination temperatures, pore radii obtained from gas sorption overestimate the actual pore size as calculated from SANS for two reasons: inaccessible small pores are present and the model-dependent fitting based on density functional theory models assumes non-spherical pores, whereas SANS clearly indicates that the pore shape in microporous CDC obtained at low chlorination temperatures is nearly spherical.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Multiscale equatorial electrojet turbulence: Energy conservation, coupling, and cascades in a baseline 2-D fluid model

In this paper, progress in understanding the coupling between plasma instabilities in the equatorial electrojet based on a unified fluid model is reported. Simulations with parameters set to various ionospheric background conditions revealed properties of the gradient-drift and Farley-Buneman instabilities. Notably, sharper density gradients increase linear growth rates at all scales, whereas variations in cross-field E × B drift velocity only affect small-scale instabilities. A formalism defining turbulent fluctuation energy for the system is introduced, and the turbulence is analyzed within this framework. This exercise serves as a useful verification test of the numerical simulations and also elucidates the physics underlying the ionospheric turbulence. Various physical mechanisms involved in the energetics are categorized as sources, sinks, nonlinear transfer, and cross-field coupling. The physics of the nonlinear transfer terms is studied to identify their roles in producing energy cascades, which explain the generation of small-scale structures that are stable in the linear regime. The theory of two-step energy cascading to generate the 3 m plasma irregularities in the equatorial electrojet is verified for the first time in the fluid regime. Finally, in addition, the nonlinearity of the system allows the possibility of an inverse energy cascade, potentially responsible for generating large-scale plasma structures at the top of the electrojet as found in different rocket and radar observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Van der Waals Nanowires with Continuously Variable Interlayer Twist and Twist Homojunctions

Abstract Moiré patterns at van der Waals interfaces between twisted 2D crystals give rise to distinct optoelectronic excitations, as well as, narrowly dispersive bands responsible for correlated electron phenomena. Contrasting with the conventional, mechanically stacked planar twist moirés, recent work shows twisted van der Waals interfaces spontaneously formed in nanowires of layered crystals, where Eshelby twist due to axial screw dislocations stabilizes a chiral structure with small interlayer rotation. Here, the realization of tunable twist in germanium(II) sulfide (GeS) van der Waals nanowires is reported. Tapered nanowires host continuously variable interlayer twist. Homojunctions between dislocated (chiral) and defect‐free (achiral) segments are obtained by triggering the emission of axial dislocations during growth. Measurements across such junctions, implemented here using local absorption and luminescence spectroscopy, provide a convenient tool for detecting twist effects. The results identify a versatile system for 3D twistronics, probing moiré physics, and for realizing moiré architectures without equivalent in planar systems.

Sutter, Peter↗
DOE OSTI2018

Ordered Networks of Gold Nanoparticles Crosslinked by Dithiol-Oligomers

Here, controlled aggregation of nanoparticles into superlattices is a grand challenge in material science, where ligand based self–assembly is the dominant route. Here, the self–assembly of gold nanoparticles (AuNPs) that are crosslinked by water soluble oligo–(ethylene glycol)–dithiol (oEG–dithiol) is reported and their 3D structure by small angle X–ray scattering is determined. Surprisingly, a narrow region is found in the parameter space of dithiol linker–length and nanoparticle size for which the crosslinked networks form short–ranged FCC crystals. Using geometrical considerations and numerical simulations, the stability of the formed lattices is evaluated as a function of dithiol length and the number of connected nearest–neighbors, and a phase diagram of superlattice formation is provided. Identifying the narrow parameter space that allows crystallization facilitates focused exploration of linker chemical composition and medium conditions such as thermal annealing, pH, and added solutes that may lead to superior and more robust crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Continuum-mediated self-interacting dark matter

Dark matter may self-interact through a continuum of low-mass states. This happens if dark matter couples to a strongly-coupled nearly-conformal hidden sector. This type of theory is holographically described by brane-localized dark matter interacting with bulk fields in a slice of 5D anti-de Sitter space. The long-range potential in this scenario depends on a non-integer power of the spatial separation, in contrast to the Yukawa potential generated by the exchange of a single 4D mediator. The resulting self-interaction cross section scales like a non-integer power of velocity. We identify the Born, classical and resonant regimes and investigate them using state-of-the-art numerical methods. We demonstrate the viability of our continuum-mediated framework to address the astrophysical small-scale structure anomalies. Investigating the continuum-mediated Sommerfeld enhancement, we demonstrate that a pattern of resonances can occur depending on the non-integer power. We conclude that continuum mediators introduce novel power-law scalings which open new possibilities for dark matter self-interaction phenomenology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Freeze-in dark matter from secret neutrino interactions

We investigate a simplified freeze-in dark-matter model in which the dark matter only interacts with the standard-model neutrinos via a light scalar. The extremely small coupling for the freeze-in mechanism is naturally realized in several neutrino-portal scenarios with the secret neutrino interactions. We study possible evolution history of the hidden sector: the dark sector would undergo pure freeze-in production if the interactions between the dark-sector particles are negligible, while thermal equilibrium within the dark sector could occur if the reannihilation of the dark matter and the scalar mediator is rapid enough. We investigate the relic abundance in the freeze-in and dark freeze-out regimes, calculate evolution of the dark temperature, and study its phenomenological aspects on BBN and CMB constraints, the indirect-detection signature, as well as the potential to solve the small scale structure problem.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Formation of High-Field Pinning Centers in Superconducting MgB{sub 2} Wires by Using High Hot Isostatic Pressure Process

This paper demonstrates the effects of hot isostatic pressure (HIP) on the structure and transport critical parameters of in situ MgB{sub 2} wires without a barrier. Our results show that only HIP and nano-boron allow the formation of more high-field pinning centers, which lead to the increase in critical current density (J{sub c}) at high applied magnetic fields. Nano-boron and annealing at a low pressure increase the J{sub c} in the low magnetic field. This indicates that nano-particles create more high-field pinning centers. In addition, the results show that nano-boron improves the connection between the grains. Scanning electron microscope results show that HIP increases the reaction rate between Mg and B, density, and homogeneity of the MgB{sub 2} material. Additionally, HIP allows to create a structure with small grains and voids and eliminates the significance of the number of voids. High isostatic pressure allows to obtain high J{sub c} of 10 A/mm{sup 2} (at 4.2 K) in 10 T and increases irreversible magnetic field (B{sub irr}) and upper critical field (B{sub c2}). Measurements show that these wires have high critical temperature of 37 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Effect of Small Fe Content on the Structure, Magnetic and Magnetocaloric Properties of SmNi{sub 3−x}Fe{sub x} (x = 0; 0.3 and 0.8) Intermetallic Compounds

The SmNi{sub 3−x}Fe{sub x} (x = 0; 0.3 and 0.8) were synthesized by arc melting and annealed at 1073 K for 1 week. The Rietveld refinement showed that these compounds crystallize in the PuNi{sub 3}-type structure (R3̄m-Space group) and the substitution of nickel by iron leads to an increase of the unit cell volume. The Curie temperature (T{sub C}) of the SmNi{sub 3−x}Fe{sub x} (x = 0; 0.3 and 0.8) samples increases from 60 K for SmNi{sub 3} to 230 K for SmNi{sub 2.2}Fe{sub 0.8}, the enhancement of T{sub C} is ruled by electronic and magnetovolumic effects. All the samples exhibit a second-order magnetic phase transition at Curie temperature T{sub C}. The magnetic entropy change ΔS{sub M} was estimated from isothermal magnetization curves and it decreases with the increase of Fe content from 2.3 J/kg.K (x = 0) to 0.6 J/kg.K (x = 0.8) at 50 kOe. The critical properties of SmNi{sub 2.7}Fe{sub 0.3} (as an example) intermetallic compound at the ferromagnetic-paramagnetic (FM-PM) transition have been analyzed. The estimated critical exponents derived from the magnetic data using various methods such as modified Arrott plot, Kouvel-Fisher method and critical magnetization isotherms M(T{sub C}, H). The critical exponent values for the material are in a close agreement with those predicted for the mean-field theory. The reason for this behavior may be long-range interactions between spins in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Quasi-Two-Dimensional Electron–Hole Liquid in Shallow SiGe/Si Quantum Wells

An analytical expression is obtained for the energy of a quasi-two-dimensional electron-hole liquid (EHL) in shallow quantum wells. It is shown that in the Si/Si{sub 1–x}Ge{sub x}/Si structures with small x, the EHL contains light and heavy holes. With increasing x, the transition of EHL to a state with heavy holes occurs, and the equilibrium density of electron-hole pairs strongly decreases. The effect of an external electric field on the EHL properties is studied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

The Temperature and Structure Dependence of Surface Tension of CaO-SiO{sub 2}-Na{sub 2}O-CaF{sub 2} Mold Fluxes

The surface tension of mold flux is one of the most important properties and varies with the temperature from the top to the bottom of the mold, which influences the adhesion and lubrication between the liquid mold flux and the solidified shell, further influencing the quality of the continuous billet. In the present paper, the effect of temperature on the surface tension of CaO-SiO{sub 2}-Na{sub 2}O-CaF{sub 2} mold-flux melts with different CaO/SiO{sub 2} mass ratios was investigated using the maximum-pull method. Furthermore, the microstructure of mold fluxes was analyzed using FT-IR and Raman spectra to discuss the change mechanism of surface tension. The results indicated that the temperature dependence of surface tension was different with different CaO/SiO{sub 2} mass ratios, and agreed with the modification of melt structure. When the CaO/SiO{sub 2} mass ratio was 0.67 and 0.85, the change of surface tension with temperature was relatively stable, and the influence of temperature on the structure was small. When the CaO/SiO{sub 2} mass ratio was 1.03 and 1.16, with an increase of temperature, the surface tension decreased linearly and the changing amplitude was large; the degree of polymerization of melts and average radii of silicon-oxygen anions also decreased, which intensified the molecular thermal motion and weakened the intermolecular interaction, resulting in a decrease of surface tension of melts.

36 MATERIALS SCIENCE↗