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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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367 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Towards a Deeper Fundamental Understanding of (Al,Sc)N Ferroelectric Nitrides

Density functional theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-allowed analytical expression of the internal energy and having parameters determined from first principles, to investigate properties and energetics of Al1-xScxN ferroelectric nitrides in their hexagonal forms. These DFT computations and this model predict the existence of two different types of minima, namely, the fourfold-coordinated wurtzite (WZ) polar structure and a five-fold coordinated paraelectric hexagonal phase (denoted as H5), for any Sc composition up to 40%. The H5 minimum progressively becomes the lowest-energy state within hexagonal symmetry as the Sc concentration increases from 0 to 0.4. Furthermore, the model points to several key findings. Examples include the crucial role of the coupling between polarization and strains to create the WZ minimum, in addition to polar and elastic energies, and that the origin of the H5 state overcoming the WZ phase as the global minimum within hexagonal symmetry when increasing the Sc composition mostly lies in the compositional dependency of only two parameters-one linked to the polarization and another one being purely elastic in nature. Other examples are that forcing Al1-xScxN systems to have no or a weak change in lattice parameters when heating them allows us to reproduce their finite-temperature polar properties well and that a value of the axial ratio close to that of the ideal WZ structure implies a large polarization at low temperatures but not necessarily at high temperatures because of the ordered-disordered character of the temperature-induced formation of the WZ state. Such findings should allow for a better fundamental understanding of (Al,Sc)N ferroelectric nitrides, which may be used to design efficient devices having, e.g., low operating voltages.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Neutron Leakage Spectra Sensitivities for ICSBEP Benchmarks

Neutron leakage spectra have been measured, simulated, and investigated by many groups. These spectra have many uses, including determining shielding requirements and calculating dose for radiation protection purposes, validating nuclear data, and determining material composition. It has even been proposed to use measurements of neutron leakage spectra to determine the soil composition of Mars. As part of the Los Alamos National Laboratory (LANL) Experiments Underpinned by Computational Learning for Improvements in nuclear Data (EUCLID) Laboratory Directed Research Development (LDRD) project, the authors are working on developing methods to calculate sensitivities to neutron leakage spectra. This may allow nuclear data evaluators to better use neutron leakage spectra data to constrain or adjust nuclear data. This may also be particularly useful as many neutron leakage spectra measurements do not require fissile material and can be performed with well characterized neutron sources. Neutron leakage spectra measurements are usually performed by placing a detector at the outside of a nuclear system. This may be a reactor, a neutron generator, or a neutron source. Certain detection systems can use pulse height data to infer neutron energies, other detector systems rely on other ways of determining neutron energy (for example, a Bonner sphere with multiple moderator thicknesses can be used to measure neutron spectrum). These measurements typically rely on some unfolding of the measured results. For pulsed systems like the "Livermore Pulsed Spheres," time-of-flight information can also help to constrain the neutron energy spectra data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Voltage waveform tailoring for high aspect ratio plasma etching of SiO 2 using Ar/CF 4 /O 2 mixtures: Consequences of ion and electron distributions on etch profiles

The quality of high aspect ratio (HAR) features etched into dielectrics for microelectronics fabrication using halogen containing low temperature plasmas strongly depends on the energy and angular distribution of the incident ions (IEAD) onto the wafer, as well as potentially that of the electrons (EEAD). Positive ions, accelerated to high energies by the sheath electric field, have narrow angular spreads and can penetrate deeply into HAR features. Electrons typically arrive at the wafer with nearly thermal energy and isotropic angular distributions and so do not directly penetrate deeply into features. These differences can lead to positive charging of the insides of the features that can slow etching rates and produce geometric defects such as twisting. In this work, we computationally investigated the plasma etching of HAR features into SiO 2 using tailored voltage waveforms in a geometrically asymmetric capacitively coupled plasma sustained in an Ar/CF 4 /O 2 mixture at 40 mTorr. The tailored waveform consisted of a sinusoidal wave and its higher harmonics with a fundamental frequency of 1 MHz. We found that some degree of control of the IEADs and EEADs is possible by adjusting the phase of higher harmonics φ through the resulting generation of electrical asymmetry and electric field reversal. However, the IEADs and EEADs cannot easily be separately controlled. The control of IEADs and EEADs is inherently linked. The highest quality feature was obtained with a phase angle φ = 0° as this value generated the largest (most negative) DC self-bias and largest electric field reversal for accelerating electrons into the feature. That said, the consequences of voltage waveform tailoring (VWT) on etched features are dominated by the change in the IEADs. Although VWT does produce EEADs with higher energy and narrower angular spread, the effect of these electrons on the feature compared to thermal electrons is not large. Finally, this smaller impact of VWT produced EEADs is attributed to thermal electrons being accelerated into the feature by electric fields produced by the positive in-feature charging.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

(U) A General-Purpose Code for Correlated Sampling Using Batch Statistics with MCNP6 for Fixed-Source Problems

Correlated sampling can be used to reduce the uncertainty of a difference of tallies by taking advantage of the negative covariance term in the sandwich formula. Booth first showed how correlated sampling can be applied with batch statistics using MCNP’s tally fluctuation chart (TFC) to reduce the uncertainty of a difference of tallies in fixed-source problems. Booth presented a problem in which a 1273% uncertainty in a difference was reduced to 8% by accounting for correlations. Researchers He and Su recently studied correlated sampling using the TFC in MCNP version 5. They determined that the code did not print enough digits in the TFC tally means for accurate batch statistics in some cases. After modifying the source code, they concluded that “correlated sampling can yield a standard deviation of about one magnitude smaller than that predicted by the direct, un-correlated simulation when the changes in system response are small (say about 1%), which is equivalent to saving in CPU time by a factor of 100. Such saving [sic] becomes less significant as the change in system response becomes larger.” He and Su provided the formulas needed to apply batch statistics to compute the correlated uncertainty of a difference of tallies. In this report, we follow up on their work by providing the formulas needed to apply batch statistics to compute the correlated uncertainty of a ratio of tallies and of a difference of two tallies divided by a third tally. We extend these formulas to differences and ratios of ratios. These formulas are applied to reduce the uncertainty associated with calculating a relative sensitivity. He and Su did not investigate the accuracy of their correlated sampling uncertainty estimates. We use their test problems and evaluate the accuracy of the uncertainty estimates by comparing with results obtained from random sampling, and, in simple cases, with theoretical values of the “exact” uncertainties. We find that the uncertainties obtained from batch statistics are accurate as long as at least 100 batches are used. We present a new computer code, COSUBS (COrrelated Sampling Using Batch Statistics), that reads MCNP6 TFCs and applies correlated sampling using batch statistics for the tally combinations that the user specifies. COSUBS is a very general tool that compares all TFCs for a base case and one or two perturbed cases. It computes uncertainties for ratios if given only a base case. This report is organized as follows. The equations to apply batch statistics to the difference of random tallies are reviewed in Sec. II. Section III presents the equations for applying batch statistics to a ratio of random tallies; this is useful for computing relative sensitivities using a one-sided finite difference and the relative sensitivity using the differential operator method. Section IV presents the equations for applying batch statistics to a difference of two random tallies divided by a third; this is useful for computing a relative sensitivities using a central difference. Section V presents the equations for applying batch statistics to a difference of two ratios with four random tallies. Section VI presents the equations for applying batch statistics to a one-sided finite difference estimate of the relative sensitivity of a ratio (this uses four random tallies). Section VII presents the equations for applying batch statistics to a central difference estimate of the relative sensitivity of a ratio (this uses six random tallies). Section VIII presents the equations for applying batch statistics to a sum of random tallies. Section IX discusses how to apply batch statistics using MCNP6. Section X presents COSUBS, describing its command-line options and logic. Sections XI through XVI present numerical results for various test problems. Section XVII is a summary and conclusions. Appendix A derives the theoretical Monte Carlo tally variance given certain assumptions; these variances are used to verify the batch statistics for some of the problems. Appendix B lists the MCNP6 input for the unperturbed example problem. Appendix C presents modifications made to MCNP6.3 to support this work.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Hot electron preheat in hydrodynamically scaled direct-drive inertial confinement fusion implosions on the NIF and OMEGA

Hot electron preheat has been quantified in warm, directly driven inertial confinement fusion implosions on OMEGA and the National Ignition Facility (NIF), to support hydrodynamic scaling studies. These CH-shell experiments were designed to be hydrodynamically equivalent, spanning a factor of 40 in laser energy and a factor of 3.4 in spatial and temporal scales, while preserving the incident laser intensity of 10 15 W/cm 2 . Experiments with similarly low levels of beam smoothing on OMEGA and NIF show a similar fraction (~0.2%) of laser energy deposited as hot electron preheat in the unablated shell on both OMEGA and NIF and similar preheat per mass (~2 kJ/mg), despite the NIF experiments generating a factor of three more hot electrons (~1.5% of laser energy) than on OMEGA (~0.5% of laser energy). This is plausibly explained by more absorption of hot electron energy in the ablated CH plasma on NIF due to larger areal density, as well as a smaller solid angle of the imploding shell as viewed from the hot electron generating region due to the hot electrons being produced at a larger standoff distance in lower-density regions by stimulated Raman scattering, in contrast to in higher-density regions by two-plasmon decay on OMEGA. Finally, the results indicate that for warm implosions at intensities of around 10 15 W/cm 2 , hydrodynamic equivalence is not violated by hot electron preheat, though for cryogenic implosions, the reduced attenuation of hot electrons in deuterium–tritium plasma will have to be considered.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Dark Energy Survey Year 3 Results: Measuring the Survey Transfer Function with Balrog

Abstract We describe an updated calibration and diagnostic framework, Balrog , used to directly sample the selection and photometric biases of the Dark Energy Survey (DES) Year 3 (Y3) data set. We systematically inject onto the single-epoch images of a random 20% subset of the DES footprint an ensemble of nearly 30 million realistic galaxy models derived from DES Deep Field observations. These augmented images are analyzed in parallel with the original data to automatically inherit measurement systematics that are often too difficult to capture with generative models. The resulting object catalog is a Monte Carlo sampling of the DES transfer function and is used as a powerful diagnostic and calibration tool for a variety of DES Y3 science, particularly for the calibration of the photometric redshifts of distant “source” galaxies and magnification biases of nearer “lens” galaxies. The recovered Balrog injections are shown to closely match the photometric property distributions of the Y3 GOLD catalog, particularly in color, and capture the number density fluctuations from observing conditions of the real data within 1% for a typical galaxy sample. We find that Y3 colors are extremely well calibrated, typically within ∼1–8 mmag, but for a small subset of objects, we detect significant magnitude biases correlated with large overestimates of the injected object size due to proximity effects and blending. We discuss approaches to extend the current methodology to capture more aspects of the transfer function and reach full coverage of the survey footprint for future analyses.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Sensitivity of nEXO to 136 Xe charged-current interactions: Background-free searches for solar neutrinos and fermionic dark matter

We study the sensitivity of nEXO to solar neutrino charged-current interactions, 𝜈 𝑒 + 136 Xe → 136 Cs*+𝑒 − , as well as analogous interactions predicted by models of fermionic dark matter. Due to the recently observed low-lying isomeric states of 136 Cs, these interactions will create a time-delayed coincident signal observable in the scintillation channel. Here we develop a detailed Monte Carlo simulation of scintillation emission, propagation, and detection in the nEXO detector to model these signals under different assumptions about the timing resolution of the photosensor readout. We show this correlated signal can be used to achieve background discrimination on the order of 10 −9 , enabling nEXO to make background-free measurements of solar neutrinos above the reaction threshold of 0.668 MeV. We project that nEXO could measure the flux of neutrinos from the carbon-nitrogen-oxygen cycle with a statistical uncertainty of 25%, thus contributing a novel and competitive measurement toward addressing the solar metallicity problem. Additionally, nEXO could measure the mean energy of the 7 Be neutrinos with a precision of 𝜎 ≤ 1.5 keV and could determine the survival probability of 7 Be and pep solar 𝜈𝑒 with precision comparable to the state of the art. These quantities are sensitive to the Sun’s core temperature and to nonstandard neutrino interactions, respectively. Here, the strong background suppression would allow nEXO to search for charged-current interactions of fermionic dark matter in the mass range 𝑚 𝜒 = 0.668–7 MeV with a sensitivity up to three orders of magnitude better than current limits.

47 OTHER INSTRUMENTATION↗