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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Cobalt-based pyroxenes: A new playground for Kitaev physics

Recent advances in the study of cobaltites have unveiled their potential as a promising platform for realizing Kitaev physics in honeycomb systems and the Ising model in weakly coupled chain materials. In this manuscript, we explore the magnetic properties of pyroxene SrCoGe 2 O 6 using a combination of neutron scattering, ab initio methods, and linear spin-wave theory. Through careful examination of inelastic neutron scattering powder spectra, we propose a modified Kitaev model to accurately describe the twisted chains of edge-sharing octahedra surrounding Co 2+ ions. The extended Kitaev–Heisenberg model, including a significant anisotropic bond-dependent exchange term with K/|J| = 0.96, is identified as the key descriptor of the magnetic interactions in SrCoGe 2 O 6 . Furthermore, our heat capacity measurements reveal an effect of an external magnetic field (approximately 13 T) which shifts the system from a fragile antiferromagnetic ordering with T N = 9 K to a field-induced state. We argue that pyroxenes, particularly those modified by substituting Ge with Si and its less extended p orbitals, emerge as a platform for the Kitaev model. This opens up possibilities for advancing our understanding of Kitaev physics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials

Charge mobility of crystalline organic semiconductors (OSC) is limited by local dynamic disorder. Recently, the charge mobility for several high mobility OSCs, including TIPS-pentacene, were accurately predicted from a density functional theory (DFT) simulation constrained by the crystal structure and the inelastic neutron scattering spectrum, which provide direct measures of the structure and the dynamic disorder in the length scale and energy range of interest. However, the computational expense required for calculating all of the atomic and molecular forces is prohibitive. In this work, we demonstrate the use of density functional tight binding (DFTB), a semiempirical quantum mechanical method that is 2 to 3 orders of magnitude more efficient than DFT. We show that force matching a many-body interaction potential to DFT derived forces yields highly accurate DFTB models capable of reproducing the low-frequency intricacies of experimental inelastic neutron scattering (INS) spectra and accurately predicting charge mobility. We subsequently predicted charge mobilities from our DFTB model of a number of previously unstudied structural analogues to TIPS-pentacene using dynamic disorder from DFTB and transient localization theory. The approach we establish here could provide a truly rapid simulation pathway for accurate materials properties prediction, in our vision applied to new OSCs with tailored properties.

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

Ultrawide bandgap semiconductor h-BN for direct detection of fast neutrons

III-nitride wide bandgap semiconductors have contributed on the grandest scale to many technological advances in lighting, displays, and power electronics. Among III-nitrides, BN has another unique application as a solid-state neutron detector material because the isotope B-10 is among a few elements that have an unusually large interaction cross section with thermal neutrons. A record high thermal neutron detection efficiency of 60% has been achieved by B-10 enriched h-BN detectors of 100 μm in thickness in our group. However, direct detection of fast neutrons with energies above 1 MeV is highly challenging due to the extremely low interaction cross section of fast neutrons with matter. We report the successful attainment of 0.4 mm thick freestanding h-BN 4"-diameter wafers, which enabled the demonstration of h-BN fast neutron detectors capable of delivering a detection efficiency of 2.2% in response to a bare AmBe neutron source. Furthermore, it was shown that the energy information of incoming fast neutrons is retained in the neutron pulse-height spectra. A comparison of characteristics between h-BN fast and thermal neutron detectors is summarized. Neutron detectors are vital diagnostic instruments for nuclear and fusion reactor power and safety monitoring, oil field exploration, neutron imaging and therapy, as well as for plasma and material science research. With the outstanding attributes resulting from its ultrawide bandgap (UWBG), including the ability to operate at extreme conditions of high power, voltage, and temperature, the availability of h-BN UWBG semiconductor detectors with the capability of simultaneously detecting thermal and fast neutrons with high efficiencies is expected to open unprecedented applications that are not possible to attain by any other types of neutron detectors.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Solar flare neutron fluxes derived from interplanetary charged particle measurements

The first observation of interplanetary protons produced by the decay of solar neutrons made by Evenson et al. (1983) after a solar flare which occurred on June 3, 1982, is expanded, extending the measurement of the spectrum of the decay protons to higher energy. The spectrum of the decay protons for the June 21, 1980, neutron event observed by Chupp et al. (1982) is also determined. The measurements suggest that neutron emission from solar flares is isotropic and that different flares emit neutrons with similar spectra. The importance of such measurements in the study of interplanetary propagation of charged particles is discussed.

Evenson, P.↗
NASA NTRS2017

The Role of Carbon in Core Formation Under Highly Reducing Conditions With Implications for the Planet Mercury

Results from the MErcury Surface, Space ENvironment, GEochemistry and Ranging (MESSENGER) spacecraft have shown elevated abundances of carbon on the surface of Mercury. Furthermore, the X-Ray Spectrometer on board MESSENGER measured elevated abundances of sulfur and low abundances of iron, suggesting the planet's oxygen fugacity (fO2) is several log10 units below the Iron-Wüstite (IW) buffer. Similar to the role of other volatiles (e.g. sulfur) on highly reducing planetary bodies, carbon is expected to behave differently than it would under higher fO2. As discussed by Nittler et al. and Hauck et al., under such highly reducing conditions, the majority of the iron partitions into the core. On Mercury, this resulted in a relatively large core and a thin mantle. Using a composition similar to the largest volcanic field on the planet (the northern volcanic plains), Vander Kaaden and McCubbin conducted sink-float experiments to determine the density of melts and minerals on Mercury. They showed that graphite would be the only buoyant mineral in a mercurian magma ocean. Therefore, Vander Kaaden and McCubbin proposed a possible primary flotation crust on the planet composed of graphite. Concurrently, Peplowski et al. used GRS data from MESSENGER to show an average northern hemisphere abundance of C on the planet of 1.4 +/- 0.9 wt%. However, as this result was only at the one-sigma detection limit, possible carbon abundances at the three-sigma detection limit for Mercury range from 0 to 4.1 wt% carbon. Additionally, Murchie et al. investigated the possible darkening agent on Mercury and concluded that coarse-grained graphite could darken high reflectance plains to the low reflectance material. To further test the possibility of elevated abundances of carbon in Mercury's crust, Peplowski et al. used the low-altitude MESSENGER data to show that carbon is the only material consistent with both the visible to near-infrared spectra and the neutron measurements of low reflectance material on Mercury, confirming that C is the primary darkening agent on Mercury. Confirmation of carbon on the planet prompts many questions regarding the role of carbon during the differentiation and evolution of Mercury. Given the elevated abundances of both S and C on Mercury's surface, it begs the question, what is the core composition of the planet? This study seeks to understand the impact of C as a light element on potential core compositions on Mercury.

Vander Kaaden, Kathleen E..↗
NASA NTRS2000

Alterations in dose and lineal energy spectra under different shieldings in the Los Alamos high-energy neutron field

Nuclear interactions of space radiation with shielding materials result in alterations in dose and lineal energy spectra that depend on the specific elemental composition, density and thickness of the material. The shielding characteristics of materials have been studied using charged-particle beams and radiation transport models by examining the risk reduction using the conventional dose-equivalent approach. Secondary neutrons contribute a significant fraction of the total radiation exposure in space. An experiment to study the changes in dose and lineal energy spectra by shielding materials was carried out at the Los Alamos Nuclear Science Center neutron facility. In the energy range of about 2 to 200 MeV, this neutron spectrum is similar in shape within a factor of about 2 to the spectrum expected in the International Space Station habitable modules. It is shown that with a shielding thickness of about 5 g cm(-2), the conventional radiation risk increases, in some cases by as much as a factor of 2, but decreases with thicknesses of about of 20 g cm(-2). This suggests that care must be taken in evaluating the shielding effectiveness of a given material by including both the charged-particle and neutron components of space radiation.

NASA Discipline Radiation Health↗
NASA NTRS2001

Predictions of secondary neutrons and their importance to radiation effects inside the International Space Station

As part of a study funded by NASA MSFC to assess thecontribution of secondary particles in producing radiation damage to optoelectronics devices located on the International Space Station (IS), Monte Carlo calculations have been made to predict secondary spectra vs. shielding inside ISS modules and in electronics boxes attached on the truss (Armstrong and Colborn, 1998). The calculations take into account secondary neutron, proton, and charged pion production from the ambient galactic cosmic-ray (GCR) proton, trapped proton, and neutron albedo environments. Comparisons of the predicted neutron spectra with measurments made on the Mir space station and other spacecraft have also been made (Armstrong and Colborn, 1998). In this paper, some initial results from folding the predicted neutron spectrum inside ISS modules from Armstrong and Colborn (1998) with several types of radiation effects response functions related to electronics damage and astronaut-dose are given. These results provide an estimate of the practical importance of neutrons compared to protons in assessing radiation effects for the ISS. Also, the important neutron energy ranges for producing these effects have been estimated, which provides guidance for onboard neutron measurement requirements.

Neutrons↗
DOE OSTI2024

Diagnosing up-scattered deuterium–tritium fusion neutrons produced in burning plasmas at the National Ignition Facility (invited)

In the push to higher performance fusion plasmas, two critical quantities to diagnose are α-heat deposition that can improve and impurities mixed into the plasma that can limit performance. In high-density, highly collisional inertial confinement fusion burning plasmas, there is a significant probability that deuterium–tritium (DT) fusion products, 14.1 MeV neutrons and 3.5 MeV α-particles, will collide with and deposit energy onto (“up-scatter”) surrounding deuterium and tritium fuel ions. These up-scattered D and T ions can then undergo fusion while in-flight and produce an up-scattered neutron (15–30 MeV). These reaction-in-flight (RIF) neutrons can then be uniquely identified in the measured neutron energy spectrum. Further, the magnitude, shape, and relative size of this spectral feature can inform models of stopping-power in the DT plasma and hence is directly proportional to α-heat deposition. In addition, the RIF spectrum can be related to mix into the burning fuel, particularly relevant for high-Z shell and other emerging National Ignition Facility platforms. The neutron time-of-flight diagnostic upgrades needed to obtain this small signal, ~10 –5 times the primary DT neutron peak, will be discussed. Results from several gain > 1 implosions will be shown and compared to previous RIF spectra. Finally, comparisons of experimental data to a simplified computational model will be made.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1994

Ultraviolet spectra of HZ Herculis/Hercules X-1 from HST: Hot gas during total eclipse of the neutron star

The Faint Object Spectrograph (FOS) aboard Hubble Space Telescope (HST) has been used in the UV to observe the prototypical X-ray pulsar Her X-1 and its companion HZ Her. Optical spectra were also obtained contemporaneously at the Kitt Peak National Observatory (KPNO) 2.1 m. The FOS spectra encompass the 1150-3300 A range near binary orbital phases 0.5 (X-ray maximum) and at 0.0 (mid-X-ray eclipse). The maximum light spectra show strong, narrow C III, N V, O V, Si IV + O IV), N IV), C IV, He II, and N IV emission lines, extending previous IUE results; the O III lambda 3133 Bowen resonance line is also prominent, confirming that the Bowen mechanism is the source of the strong lambda lambda 4640, 4650 emission complex, also seen at maximum light. Most remarkable, however, are the minimum light spectra, where the object is too faint for reasonable observations from IUE. Despite the total eclipse of the X-ray-emitting neutron star, our spectra show strong emission at N V lambda 1240, S IV + O IV) whose emission dominates the UV light at phase 0.0 might be associated with the 'accretion disk corona,' it is more likely the source is somewhat less hot (but extended) gas above and around the disk, or perhaps circumstellar material such as a stellar wind.

Anderson, Scott F.↗
DOE OSTI2024

Microscopic evidence for scission neutrons

We discuss the neck rupture stage of fission and the emission of particles afterwards, two extremely rapid and highly non-equilibrium processes. Currently, the neck rupture cannot be directly probed by experiment, highlighting the importance of reliable theoretical predictions for this stage of fission. Time-dependent density functional theory (TDDFT) is used to simulate the spontaneous fission of 252 Cf. In conjunction with statistical models, inputs from microscopic calculations can be used to make predictions for prompt neutron and gamma emission spectra, quantities which can be experimentally measured. Here we characterize the scission mechanism within TDDFT and estimate the number of scission neutrons and their kinetic energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Microscopic Evidence for Scission Neutrons

We discuss the neck rupture stage of fission and the emission of particles afterwards, two extremely rapid and highly non-equilibrium processes. Currently, the neck rupture cannot be directly probed by experiment, highlighting the importance of reliable theoretical predictions for this stage of fission. Time-dependent density functional theory (TDDFT) is used to simulate the spontaneous fission of 252 Cf. In conjunction with statistical models, inputs from microscopic calculations can be used to make predictions for prompt neutron and gamma emission spectra, quantities which can be experimentally measured. Here we characterize the scission mechanism within TDDFT and estimate the number of scission neutrons and their kinetic energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1985

SONTRAC: A solar neutron track chamber detector

The recent detection on the solar maximum mission (SMM) satellite of high energy neutrons emitted during large solar flares has provided renewed incentive to design a neutron detector which has the sensitivity, energy resolution, and time resolution to measure the neutron time and energy spectra with sufficient precision to improve our understanding of the basic flare processes. Over the past two decades a variety of neutron detectors has been flown to measure the atmospheric neutron intensity above 10 MeV and to search for solar neutrons. The SONTRAC (Solar Neutron Track Chamber) detector, a new type of neutron detector which utilizes n-p scattering and has a sensitivity 1-3 orders of magnitude greater than previous instruments in the 20-200 MeV range is described. The energy resolution is 1% for neutron kinetic energy, T sub n 50 MeV. When used with a coded aperture mask at 50 m (as would be possible on the space station) an angular resolution of approx. 4 arc sec could be achieved, thereby locating the sites of high energy nuclear interactions with an angular precision comparable to the existing x-ray experiments on SMM. The scintillation chamber is investigated as a track chamber for high energy physics, either by using arrays of scintillating optical fibers or by optical imaging of particle trajectories in a block of scintillator.

Frye, G. M., Jr.↗
DOE OSTI2022

β — -delayed fission in the coupled quasiparticle random-phase approximation plus Hauser-Feshbach approach

Beta-delayed neutron emission and β-delayed fission (βdf) probabilities were calculated for heavy, neutronrich nuclei using the Los Alamos coupled quasiparticle random-phase approximation plus Hauser-Feshbach (QRPA + HF) approach. In this model, the compound nucleus is initially populated by β decay and is followed through subsequent statistical decays taking into account competition among neutrons, γ rays, and fission. The primary output of these calculations includes branching ratios along with neutron and γ -ray spectra. Here, we find a relatively large region of heavy nuclides where the probability of βdf is near 100%. For a subset of nuclei near the neutron drip line, delayed neutron emission and the probability of fission are both large, which leads to the possibility of multichance βdf (mc-βdf). We comment on prospective neutron-rich nuclei that could be probed by future experimental campaigns and provide a full table of branching ratios in ASCII format in the Supplemental Material for use in various applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1997

EGRET High Energy Capability and Multiwavelength Flare Studies and Solar Flare Proton Spectra

UNH was assigned the responsibility to use their accelerator neutron measurements to verify the TASC response function and to modify the TASC fitting program to include a high energy neutron contribution. Direct accelerator-based measurements by UNH of the energy-dependent efficiencies for detecting neutrons with energies from 36 to 720 MeV in NaI were compared with Monte Carlo TASC calculations. The calculated TASC efficiencies are somewhat lower (by about 20%) than the accelerator results in the energy range 70-300 MeV. The measured energy-loss spectrum for 207 MeV neutron interactions in NaI were compared with the Monte Carlo response for 200 MeV neutrons in the TASC indicating good agreement. Based on this agreement, the simulation was considered to be sufficiently accurate to generate a neutron response library to be used by UNH in modifying the TASC fitting program to include a neutron component in the flare spectrum modeling. TASC energy-loss data on the 1991 June 11 flare was transferred to UNH. Also included appendix: Gamma-rays and neutrons as a probe of flare proton spectra: the solar flare of 11 June 1991.

Chupp, Edward L.↗
DOE OSTI2025

Benchmarking universal machine learning interatomic potentials for rapid analysis of inelastic neutron scattering data

The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while widely used, are computationally expensive and demand substantial expertise. Emerging universal machine learning interatomic potentials (uMLIPs) offer a transformative alternative by employing pre-trained neural network surrogates to predict interatomic forces directly from atomic coordinates. This approach dramatically reduces computation time and minimizes the need for technical knowledge. In this paper, we produce a phonon database comprising nearly 5000 inorganic crystals to benchmark the performance of several leading uMLIPs. We further assess these models in real-world applications by using them to analyze experimental inelastic neutron scattering data collected on a variety of materials. Through detailed comparisons, we identify the strengths and limitations of these uMLIPs, providing insights into their accuracy and suitability for fast calculations of phonons and related properties, as well as the potential for real-time interpretation of neutron scattering spectra. Our findings highlight how the rapid advancement of AI in science is revolutionizing experimental research and data analysis.

inelastic neutron scattering↗
NASA NTRS2001

Neutron measurements onboard the space shuttle

The radiation environment inside a shielded volume is highly complex, consisting of both charged and neutral particles. Since the inception of human space flights, the charged particle component has received virtually all of the attention. There is however, a significant production of secondary neutrons, particularly from the aluminum structure in low earth orbiting spacecrafts. The interactions of galactic cosmic rays (GCR), and solar energetic particles with the earth's atmosphere produce a non-isotropic distribution of albedo neutrons. Inside any reasonable habitable module, the average radiation quality factor of neutrons is about 4-5 times larger than the corresponding average quality factor of charged particles. The measurement of neutrons and their energy spectra is a difficult problem due the intense sources of charged particles. This paper reviews the results of Shuttle flight experiments (made during both solar maximum and solar minimum) to measure the contribution of neutrons to the dose equivalent, as well as theoretical calculations to estimate the appropriate range of neutron energies that contribute most to the dose equivalent. Published by Elsevier Science Ltd.

short duration↗