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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Short-Range Order Tunes Optical Properties in Long-Range Disordered ZnSnN2-ZnO Alloy

Local site ordering offers a new paradigm for property control in functional materials. However, systems that exhibit a propensity for local order and global disorder are often challenging to characterize, and demonstrations of ordering-induced property tuning are few and far between. Here, we demonstrate that short-range ordering tunes the optical absorption edge in the long-range disordered alloy system (ZnSnN2)1-x(ZnO)2x at x = 0.25. We use combinatorial cosputtering to synthesize a set of thin-film samples spanning this alloy space. X-ray diffraction demonstrates lattice contraction as a function of alloy composition, confirming that a mixed-anion and -cation alloy has been synthesized. Using N and O K-edge X-ray absorption near-edge structure in conjunction with simulations of cation-disordered supercell structures, we find that samples exhibit octet-rule-breaking motifs around both anions. Upon annealing at an alloy composition of x = 0.25, X-ray absorption analysis suggests that local motif structure shifts toward octet-rule-conserving while long-range disorder is maintained. Spectroscopic ellipsometry reveals that local ordering increases the absorption edge energy at constant composition. Additionally, alloy-induced optical absorption edge tuning is demonstrated. This work paves the way toward property tuning with short-range ordering in (ZnSnN2)1-x(ZnO)2x and beyond.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Magnetic structure, excitations and short-range order in honeycomb Na 2 Ni 2 TeO 6

Na 2 Ni 2 TeO 6 has a layered hexagonal structure with a honeycomb lattice constituted by Ni 2+ and a chiral charge distribution of Na + that resides between the Ni layers. In the present work, the antiferromagnetic transition temperature of Na 2 Ni 2 TeO 6 is confirmed at TN˜ 27 K, and further, it is found to be robust up to 8 T magnetic field and 1.2 GPa external pressure; and, without any frequency-dependence. Slight deviations from nominal Na-content (up to 5%) does not seem to influence the magnetic transition temperature, TN. Isothermal magnetization curves remain almost linear up to 13 T. Our analysis of neutron diffraction data shows that the magnetic structure of Na 2 Ni 2 TeO 6 is faithfully described by a model consisting of two phases described by the commensurate wave vectors vec kc, (0.5 0 0) and (0.5 0 0.5), with an additional short-range order component incorporated in to the latter phase. Consequently, a zig-zag long-range ordered magnetic phase of Ni 2+ results in the compound, mixed with a short-range ordered phase, which is supported by our specific heat data. Theoretical computations based on density functional theory (DFT) predict predominantly in-plane magnetic exchange interactions that conform to a J1-J2-J3 model with a strong J3 term. The computationally predicted parameters lead to a reliable estimate for TN and the experimentally observed zig-zag magnetic structure. A spin wave excitation in Na 2 Ni 2 TeO 6 at E ˜ 5 meV at T = 5 K is mapped out through inelastic neutron scattering experiments, which is reproduced by linear spin wave theory calculations using the J values from our computations. Our specific heat data and inelastic neutron scattering data strongly indicate the presence of short-range spin correlations, at T > TN, stemming from incipient antiferromagnetic clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Long-range Self-interacting Dark Matter in the Sun

We investigate the implications of the long-rang self-interaction on both the self-capture and the annihilation of the self-interacting dark matter (SIDM) trapped in the Sun. Our discussion is based on a specific SIDM model in which DM particles self-interact via a light scalar mediator, or Yukawa potential, in the context of quantum mechanics. Within this framework, we calculate the self-capture rate across a broad region of parameter space. While the self-capture rate can be obtained separately in the Born regime with perturbative method, and in the classical limits with the Rutherford formula, our calculation covers the gap between in a non-perturbative fashion. Besides, the phenomenology of both the Sommerfeld-enhanced s- and p-wave annihilation of the solar SIDM is also involved in our discussion. Moreover, by combining the analysis of the Super-Kamiokande (SK) data and the observed DM relic density, we constrain the nuclear capture rate of the DM particles in the presence of the dark Yukawa potential. The consequence of the long-range dark force on probing the solar SIDM turns out to be significant if the force-carrier is much lighter than the DM particle, and a quantitative analysis is provided.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Evidence of Long-Range and Short-Range Magnetic Ordering in the Honeycomb Na 3 Mn 2 SbO 6 Oxide

We present a comprehensive study of the synthesis, structure, and magnetic properties of the honeycomb oxide Na 3 Mn 2 SbO 6 supported by neutron diffraction, heat capacity, and magnetization measurements. The refinements of the neutron diffraction patterns (150, 50, and 45 K) using the Rietveld method confirm the monoclinic (S. G. C2/m) structure. Temperature-dependent magnetic susceptibilities measured at varying fields along with the heat capacity measurements demonstrate the coexistence of long-range ordering (∼42 K) and short-range ordering (∼65 K). The field-dependent isothermal magnetization measurements at 5 K indicate a spin-flop transition around 5 T. Rietveld refinements of the low-temperature (below 45 K) neutron diffraction data further confirm the long-range magnetic ordering. In addition, the temperature variation of the lattice parameters obtained from the neutron powder diffraction analysis exhibited a distinct anomaly near the antiferromagnetic transition temperature. The appearance of the concomitant broadened backgrounds in the neutron powder diffraction data collected at 80, 50, and 45 K supports the short-range ordering. The resultant magnetic structure consists of spins that are aligned antiparallel with the nearest neighbors and also with the spins of the adjacent honeycomb layers. The occurrence of a fully ordered magnetic ground state (Neel antiferromagnetic (AFM)) in Na3Mn 2 SbO 6 consolidates the significance of fabricating new honeycomb oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Long-Range Fit: A Software Package for the Representation and Study of Long-Range Molecular Interactions

Describing intermolecular forces is fundamental to modeling and predicting the behavior of molecular systems. In particular, long-range molecular interactions─with electrostatic, induction, and dispersion as the main components─play a critical role, especially for low-temperature and low-density regimes. Long-range interactions are often described through perturbation theory, representing the electronic charge distribution via a multipolar series of the moments and polarizability tensors corresponding to each molecule. However, while the theory is well established, obtaining the resulting analytical expressions (and their practical implementation) constitutes a highly complex and system-dependent task. To address this challenge, we developed long-range-fit (LRF), an interactive and user-friendly software package designed to automate the generation and fitting of long-range interaction terms for arbitrary molecules in nondegenerate (ground or excited) electronic states. We have derived and implemented all terms up to 15th order, without approximations, via a spherical tensor representation, with symmetry adaptation to all molecular point-group symmetries. The resulting potential energy surface is compatible with most representations of the close interaction region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Aggregation of heteropolyanions in aqueous solutions exhibiting short-range attractions and long-range repulsions

Charged colloids and proteins in aqueous solutions interact via short-range attractions and long-range repulsions (SALR) and exhibit complex structural phases. These include homogeneously dispersed monomers, percolated monomers, clusters, and percolated clusters. We report the structural architectures of simple charged systems in the form of spherical, Keggin-type heteropolyanions (HPAs) by small-angle X-ray scattering (SAXS) and molecular dynamics (MD) simulations. Structure factors obtained from the SAXS measurements show that the HPAs interact via SALR. Concentration and temperature dependences of the structure factors for HPAs with –3e (e is the charge of an electron) charge are consistent with a mixture of nonassociated monomers and associated randomly percolated monomers, whereas those for HPAs with –4e and –5e charges exhibit only nonassociated monomers in aqueous solutions. Our experiments show that the increase in magnitude of the charge of the HPAs increases their repulsive interactions and inhibits their aggregation in aqueous solutions. MD simulations were done to reveal the atomistic scale origins of SALR between HPAs. As a result, the short-range attractions result from water or proton-mediated hydrogen bonds between neighboring HPAs, whereas the long-range repulsions are due to the distributions of ions surrounding the HPAs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections

The limit of accuracy for semi-empirical generalized gradient approximation (GGA) density functionals is explored by parameterizing a variety of local, global hybrid, and range-separated hybrid functionals. The training methodology employed differs from conventional approaches in 2 main ways: (1) Instead of uniformly truncating the exchange, same-spin correlation, and opposite-spin correlation functional inhomogeneity correction factors, all possible fits up to fourth order are considered, and (2) Instead of selecting the optimal functionals based solely on their training set performance, the fits are validated on an independent test set and ranked based on their overall performance on the training and test sets. The 3 different methods of accounting for exchange are trained both with and without dispersion corrections (DFT-D2 and VV10), resulting in a total of 491 508 candidate functionals. For each of the 9 functional classes considered, the results illustrate the trade-off between improved training set performance and diminished transferability. Since all 491 508 functionals are uniformly trained and tested, this methodology allows the relative strengths of each type of functional to be consistently compared and contrasted. The range-separated hybrid GGA functional paired with the VV10 nonlocal correlation functional emerges as the most accurate form for the present training and test sets, which span thermochemical energy differences, reaction barriers, and intermolecular interactions involving lighter main group elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Cluster formation in fluids with competing short-range and long-range interactions

We investigate the low density behaviour of fluids that interact through a short-ranged attraction together with a long-ranged repulsion (SALR potential) by developing a molecular thermodynamic model. The SALR potential is a model of effective solute interactions where the solvent degrees of freedom are integrated-out. For this system, we find that clusters form for a range of interaction parameters where attractive and repulsive interactions nearly balance, similar to micelle formation in aqueous surfactant solutions. We focus on systems for which equilibrium behaviour and liquid-like clusters (i.e., droplets) are expected, and find in addition a novel coexistence between a low density cluster phase and a high density cluster phase within a very narrow range of parameters. Moreover, a simple formula for the average cluster size is developed. Based on this formula, we propose a non-classical crystal nucleation pathway whereby macroscopic crystals are formed via crystal nucleation within microscopic precursor droplets. We also perform large-scale Monte Carlo simulations, which demonstrate that the cluster fluid phase is thermodynamically stable for this system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A technique for extending by ∼10{sup 3} the dynamic range of compact proton spectrometers for diagnosing ICF implosions on the National Ignition Facility and OMEGA

Wedge Range Filter (WRF) proton spectrometers are routinely used on OMEGA and the NIF for diagnosing ρR and ρR asymmetries in direct- and indirect-drive implosions of D{sup 3}He-, D{sub 2}-, and DT-gas-filled capsules. By measuring the optical opacity distribution in CR-39 due to proton tracks in high-yield applications, as opposed to counting individual tracks, WRF dynamic range can be extended by 10{sup 2} for obtaining the spectral shape, and by 10{sup 3} for mean energy (ρR) measurement, corresponding to proton fluences of 10{sup 8} and 10{sup 9} cm{sup −2}, respectively. Using this new technique, ρR asymmetries can be measured during both shock and compression burn (proton yield ∼10{sup 8} and ∼10{sup 12}, respectively) in 2-shock National Ignition Facility implosions with the standard WRF accuracy of ±∼10 mg/cm{sup 2}.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Competition of Short-Range and Long-Range Mechanisms of Spectral Line Broadening in Emission of Atomic and Molecular Gases

An analogy is shown for broadening the spectral line of atoms in the case of competition between the short-range Doppler broadening mechanism and the long-range impact mechanism in atomic gases, as well as for the absorption band of a molecular gas in the infrared (IR) region of the spectrum, where the longrange part of the spectrum is also determined by the impact mechanism of the broadening. The long-range part in the pedestal region of the absorption band is associated with the distribution of molecules over the rotational states, and, in the range of wings of the absorption band, it is due to a finite time of collisions between emitting and perturbed molecules. The flux of resonant radiation produced by an excited atomic gas is estimated using the concepts of the spectral absorption band and a large optical thickness of the gas. These concepts are used for a molecular gas where, in the framework of the regular model (the Elsasser model), expressions are given for the absorption coefficient related to a specific spectral absorption band, separately in the pedestal region and for wings of the absorption band. As a demonstration of the possibilities of these concepts, the IR flux is calculated on the surface of Venus from its atmosphere, which includes seven vibrational transitions of the carbon dioxide molecule and amounts to 26% of the total flux of IR radiation emitted by the Venus surface. An analysis of the Venus energy balance leads to the conclusion that the main part of IR radiation of the Venus atmosphere falling on its surface is formed by a microscopic dust in the Venus atmosphere. This channel of the Venus energy balance is realized if the mass of a microscopic dust in the Venus atmosphere is seven orders of magnitude less than the mass of atmospheric carbon dioxide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Post-Closure Inspection Report for the Tonopah Test Range and Nevada Test and Training Range, Nevada for Calendar Year 2020 (Rev. 0)

This report provides the results of the annual post-closure use restriction (UR) inspections at corrective action sites (CASs) located on the Tonopah Test Range (TTR) and Nevada Test and Training Range (NTTR). This report covers post-closure UR inspections for calendar year 2020, and includes visual inspections and repair activities completed at the following corrective action units (CAUs): • CAU 407, Roller Coaster RadSafe Area (TTR) • CAU 424, Area 3 Landfill Complexes (TTR) • CAU 453, Area 9 UXO Landfill (TTR) • CAU 487, Thunderwell Site (TTR). Note: CAU 400, Bomblet Pit and Five Points Landfill (TTR) (CASs TA-19-001-05PT, Ordnance Disposal Pit; and TA-55-00-TAB2, Ordnance Disposal Pit) no longer requires inspection and reporting, as described in the Post-Closure Inspection Report for the Tonopah Test Range and Nevada Test and Training Range, Nevada for Calendar Year 2019. Site figures are included in Appendix A. The Post-Closure Inspection Plans and Record of Technical Change modifying the requirements for each UR are included in Appendix B. The Post-Closure Inspection Checklists are included in Appendix C. Field Notes are included in Appendix D. Appendix E, Inspection Photographs, does not include photographs because none were taken during the 2020 post-closure inspections. Appendix F, Post-Closure Vegetation Monitoring Report, does not include any data because vegetation monitoring was not conducted or required at any CAU in 2020. Visual inspections were conducted according to the post-closure requirements outlined in specific CAU and CAS URs, and approved by NDEP. The annual post-closure inspections for CASs associated with CAUs 407, 424, 453, and 487 were conducted on May 20, 2020. No maintenance or repair issues were noted at CAUs 487, or at CASs associated with CAU 424 (except CASs 03-08-002-A304 and 03-08-002-A308). Maintenance items and subsequent repairs include the following: • CAU 407, CAS TA-23-001-TARC (Roller Coaster RadSafe Area): A UR sign was loose and was rehung during the inspection. • CAU 424, CAS 03-08-002-A304 (Landfill Cell A3-4): The northeast monument needed a UR sign. The UR sign was attached to the monument on August 11, 2020. • CAU 424, CAS 03-08-002-A308 (Landfill Cell A3-8): The southeast monument needed additional lava rock. The lava rock was added during the inspection. • CAU 453, CAS 09-55-001-0952 (Area 9 Landfill): Two animal burrows were noted in the western portion of the northern and southern trenches (one burrow per trench). The animal burrows were repaired on August 11, 2020.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1973

Analytic expressions for perturbations and partial derivatives of range and range rate of a spacecraft with respect to the coefficient of the second harmonic

Closed-form analytic expressions for the time variations of instantaneous orbital parameters and of the topocentric range and range rate of a spacecraft moving in the gravitational field of an oblate large body are derived using a first-order variation of parameters technique. In addition, the closed-form analytic expressions for the partial derivatives of the topocentric range and range rate are obtained, with respect to the coefficient of the second harmonic of the potential of the central body (J sub 2). The results are applied to the motion of a point-mass spacecraft moving in the orbit around the equatorially elliptic, oblate sun, with J sub 2 approximately equal to .000027.

Georgevic, R. M.↗
NASA NTRS1973

Effects of various runway lighting parameters upon the relation between runway visual range and visual range of centerline and edge lights in fog

Thirty six students and 54 commercial airline pilots were tested in the fog chamber to determine the effect of runway edge and centerline light intensity and spacing, fog density, ambient luminance level, and lateral and vertical offset distance of the subject from the runway's centerline upon horizontal visual range. These data were obtained to evaluate the adequacy of a balanced lighting system to provide maximum visual range in fog viewing both centerline and runway edge lights. The daytime system was compared against two other candidate lighting systems; the nighttime system was compared against other candidate lighting systems. The second objective was to determine if visual range is affected by lights between the subject and the farthestmost light visible through the fog. The third objective was to determine if college student subjects differ from commercial airline pilots in their horizontal visual range through fog. Two studies were conducted.

Haines, R. F.↗