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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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles

We investigate the native point defects in the long-wavelength infrared (LWIR) detector material Hg0.75Cd0.25Te using a dielectric-dependent hybrid density functional combined with spin–orbit coupling. Characterizing these point defects is essential as they are responsible for intrinsic doping and nonradiative recombination centers in the detector material. The dielectric-dependent hybrid functional allows for an accurate description of the bandgap (Eg) for Hg1−xCdxTe (MCT) over the entire compositional range, a level of accuracy challenging with standard hybrid functionals. Our comprehensive examination of the native point defects confirms that cation vacancies VHg(Cd) are the primary sources of p-type conductivity in the LWIR material given their low defect formation energies and the presence of a shallow acceptor level (−/0) near the valence-band maximum. In addition to the shallow acceptor level, the cation vacancies exhibit a deep charge transition level (2−/−) situated near the midgap, characteristic of nonradiative recombination centers. Our results indicate that Hg interstitial could also be a deep center in the LWIR MCT through a metastable configuration under the Hg-rich growth conditions. While an isolated Te antisite does not show deep levels, the formation of VHg–TeHg defect complex introduces a deep acceptor level within the bandgap.

Physics↗
DOE OSTI2024

Nonadiabatic transitions during a passage near a critical point

The passage through a critical point of a many-body quantum system leads to abundant nonadiabatic excitations. Here, we explore a regime, in which the critical point is not crossed although the system is passing slowly very close to it. Here, we show that the leading exponent for the excitation probability can then be obtained by standard arguments of the Dykhne formula, but the exponential prefactor is no longer simple and behaves as a power law on the characteristic transition rate. We derive this prefactor for the nonlinear Landau–Zener model by adjusting Dykhne’s approach. Then, we introduce an exactly solvable model of the transition near a critical point in the Stark ladder. We derive the number of excitations for it without approximations and find qualitatively similar results for the excitation scaling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Melting point of iron at high pressure: An assessment of uncertainties and effect of electronic temperature

An accurate calculation of the melting point of iron at various pressures in the Earth's core is important for understanding the core structure, geodynamo, and the Earth's history. Previous studies have assessed the melt line of iron at these extreme conditions using various experimental measurement techniques as well as both ab initio and classic molecular dynamics simulations. However, experimental measurements have uncertainties up to several hundred Kelvin, and inconsistencies remain among simulation results. Here in this work, we propose an iterative framework that couples density functional theory (DFT) calculations and molecular dynamics simulations performed using an ensemble of interatomic potentials to assess the effect of electronic temperature on the melting point. We systematically validate the potentials by comparing lattice constants and phonon dispersion curves at 0 K and enthalpy differences between liquid and HCP, FCC, BCC phases of iron close to the melt line at 300 GPa with DFT. Our results show that HCP iron melts at 6144 K (at 300 GPa), BCC phase is thermodynamically unstable, and FCC is metastable at this temperature. The melting points of FCC and BCC phases at 300 GPa are 5858 and 5647 K, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantum mechanical model of crossing and anti-crossing points in 3D full-band Monte Carlo simulations

This work presents a 3D quantum mechanics based model to address the physics at band structure crossing/anti-crossing points in full band Monte Carlo (FBMC) simulations. The model solves the Krieger and Iafrate (KI) equations in real time using pre-computed coefficients at k-points spatially sampled within the first Brillouin zone. Solving the KI equations in real time makes this model applicable for all electric fields, which enables its use in FBMC device simulations. In this work, a two-level refinement scheme is used to aggressively sample regions in proximity to band crossings for accurate solutions to the KI equations and coarsely sample everywhere else to limit the number of k-points used. The presented sampling method is demonstrated on the band structure of silicon but is effective for the band structure of any semiconductor material. Next, the adaptation of the fully quantum KI model into the semi-classical FBMC method is discussed. Finally, FBMC simulations of hole transport in 4H silicon carbide with and without the KI model are performed. Results along different crystallographic directions for a wide range of electric fields are compared to previously published simulation and experimental values.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

A point-particle-based hydride shell-shedding model for ejecta particle transport in reactive environments

A shock wave passing over a rough or perturbed metal surface will induce a limiting case of Richtmyer–Meshkov instability and will cause small particles to eject from the surface and transport into the surrounding medium. These particles are known as ejecta and can be either solid or liquid in nature. Recent experiments have shown that liquid cerium ejecta clouds exhibit unexpected non-monotonic acceleration behaviors as well as temperature plateaus after a brief temperature rise if they are transporting in a chemically reactive, hydrogen-based medium while they act as expected in an inert medium. This work details a point-particle model developed for reactive cerium ejecta transport, which attempts to account for these new physics through the behavior of a developing solid hydride shell, which is believed to form as a product of the reaction. The overall model incorporates the effects of the reaction on the particle properties as well as the effects of potential shedding of the shell into sub-micrometer scale flakes and potential phase change of the hydride if the ejecta particles reach the melt point of the hydride layer. The model is tested by performing simulations of the original motivating experiments and comparing quantities, such as ejected mass, velocimetry, and temperature profiles, against the experimental data. While the model is able to capture many general features of the observed anomalies, some inaccuracies still exist. These point to both missing physics in the model (such as a deuterium adsorption mechanism on the hydride layer) as well as a lack of knowledge of certain material properties (such as the strength of cerium hydride to determine dynamic fracture thicknesses) needed to fully reduce the uncertainties in the model by up to an order of magnitude and perform a true attempt at model validation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

The formation and disintegration of magnetic bright points observed by sunrise/IMaX

The evolution of the physical parameters of magnetic bright points (MBPs) located in the quiet Sun (mainly in the interwork) during their lifetime is studied. First, we concentrate on the detailed description of the magnetic field evolution of three MBPs. This reveals that individual features follow different, generally complex, and rather dynamic scenarios of evolution. Next, we apply statistical methods on roughly 200 observed MBP evolutionary tracks. MBPs are found to be formed by the strengthening of an equipartition field patch, which initially exhibits a moderate downflow. During the evolution, strong downdrafts with an average velocity of 2.4 km s{sup –1} set in. These flows, taken together with the concurrent strengthening of the field, suggest that we are witnessing the occurrence of convective collapses in these features, although only 30% of them reach kG field strengths. This fraction might turn out to be larger when the new 4 m class solar telescopes are operational as observations of MBPs with current state of the art instrumentation could still be suffering from resolution limitations. Finally, when the bright point disappears (although the magnetic field often continues to exist) the magnetic field strength has dropped to the equipartition level and is generally somewhat weaker than at the beginning of the MBP's evolution. Also, only relatively weak downflows are found on average at this stage of the evolution. Only 16% of the features display upflows at the time that the field weakens, or the MBP disappears. This speaks either for a very fast evolving dynamic process at the end of the lifetime, which could not be temporally resolved, or against strong upflows as the cause of the weakening of the field of these magnetic elements, as has been proposed based on simulation results. It is noteworthy that in about 10% of the cases, we observe in the vicinity of the downflows small-scale strong (exceeding 2 km s{sup –1}) intergranular upflows related spatially and temporally to these downflows. The paper is complemented by a detailed discussion of aspects regarding the applied methods, the complementary literature, and in depth analysis of parameters like magnetic field strength and velocity distributions. An important difference to magnetic elements and associated bright structures in active region plage is that most of the quiet Sun bright points display significant downflows over a large fraction of their lifetime (i.e., in more than 46% of time instances/measurements they show downflows exceeding 1 km s{sup –1}).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

A northern sky survey for point-like sources of EeV neutral particles with the Telescope Array experiment

We report on the search for steady point-like sources of neutral particles around 10{sup 18} eV between 2008 and 2013 May with the scintillator SD of the Telescope Array experiment. We found overall no significant point-like excess above 0.5 EeV in the northern sky. Subsequently, we also searched for coincidence with the Fermi bright Galactic sources. No significant coincidence was found within the statistical uncertainty. Hence, we set an upper limit on the neutron flux that corresponds to an averaged flux of 0.07 km{sup −2} yr{sup −1} for E>1 EeV in the northern sky at the 95% confidence level. This is the most stringent flux upper limit in a northern sky survey assuming point-like sources. The upper limit at the 95% confidence level on the neutron flux from Cygnus X-3 is also set to 0.2 km{sup −2} yr{sup −1} for E>0.5 EeV. This is an order of magnitude lower than previous flux measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

A maximally particle-hole asymmetric spectrum emanating from a semi-Dirac point

Tight binding models have proven an effective means of revealing Dirac (massless) dispersion, flat bands (infinite mass), and intermediate cases such as the semi-Dirac (sD) dispersion. Here, this approach is extended to a three band model that yields, with chosen parameters in a two-band limit, a closed line with maximally asymmetric particle-hole dispersion: infinite mass holes, zero mass particles. The model retains the sD points for a general set of parameters. Adjacent to this limiting case, hole Fermi surfaces are tiny and needle-like. A pair of large electron Fermi surfaces at low doping merge and collapse at half filling to a flat (zero energy) closed contour with infinite mass along the contour and enclosing no carriers on either side, while the hole Fermi surface has shrunk to a point at zero energy, also containing no carriers. The tight binding model is used to study several characteristics of the dispersion and density of states. The model inspired generalization of sD dispersion to a general ±$ \sqrt{k_x^{2n} +k_y^{2m}}$ form, for which analysis reveals that both $n$ and $m$ must be odd to provide a diabolical point with topological character. Evolution of the Hofstadter spectrum of this three band system with interband coupling strength is presented and discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Numerical evaluation of the three-point scalar-tensor cross-correlations and the tensor bi-spectrum

Utilizing the Maldacena formalism and extending the earlier efforts to compute the scalar bi-spectrum, we construct a numerical procedure to evaluate the three-point scalar-tensor cross-correlations as well as the tensor bi-spectrum in single field inflationary models involving the canonical scalar field. We illustrate the accuracy of the adopted procedure by comparing the numerical results with the analytical results that can be obtained in the simpler cases of power law and slow roll inflation. We also carry out such a comparison in the case of the Starobinsky model described by a linear potential with a sudden change in the slope, which provides a non-trivial and interesting (but, nevertheless, analytically tractable) scenario involving a brief period of deviation from slow roll. We then utilize the code we have developed to evaluate the three-point correlation functions of interest (and the corresponding non-Gaussianity parameters that we introduce) for an arbitrary triangular configuration of the wavenumbers in three different classes of inflationary models which lead to features in the scalar power spectrum, as have been recently considered by the Planck team. We also discuss the contributions to the three-point functions during preheating in inflationary models with a quadratic minimum. We conclude with a summary of the main results we have obtained.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Map-level baryonification: unified treatment of weak lensing two-point and higher-order statistics

Precision cosmology benefits from extracting maximal information from cosmic structures, motivating the use of higher-order statistics (HOS) at small spatial scales. However, predicting how baryonic processes modify matter statistics at these scales has been challenging. The baryonic correction model (BCM) addresses this by modifying dark-matter-only simulations to mimic baryonic effects, providing a flexible, simulation-based framework for predicting both two-point and HOS. We show that a 3-parameter version of the BCM can jointly fit weak lensing maps' two-point statistics, wavelet phase harmonics coefficients, scattering coefficients, and the third and fourth moments to within 2% accuracy across all scales ℓ < 2000 and tomographic bins for a DES-Y3-like redshift distribution ( z ≲ 2), using the FLAMINGO simulations. These results demonstrate the viability of BCM-assisted, simulation-based weak lensing inference of two-point and HOS, paving the way for robust cosmological constraints that fully exploit non-Gaussian information on small spatial scales.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

X-point and divertor filament dynamics from gas puff imaging on TCV

Abstract A new gas puff imaging diagnostic has been installed on the TCV tokamak, providing two-dimensional insights into scrape-off-layer (SOL) turbulence dynamics above, at and below the magnetic X-point. A detailed study in L-mode, attached, lower single-null discharges shows that statistical properties have little poloidal variations, while vast differences are present in the 2D behaviour of intermittent filaments. Strongly elongated filaments, just above the X-point and in the divertor far-SOL, show a good consistency in shape and dynamics with field-line tracing from filaments at the outboard midplane, highlighting their connection. In the near-SOL of the outer divertor leg, short-lived, high frequency and more circular (diameter ∼15 sound Larmor radii) filaments are observed. These divertor-localised filaments appear born radially at the position of maximum density and display a radially outward motion with velocity ≈400 m s −1 that is comparable to radial velocities of upstream-connected filaments. Conversely, in these discharges ( B → × ∇ B pointing away from the divertor), these divertor filaments’ poloidal velocities differ strongly from those of upstream-connected filaments. The importance of divertor-localised filaments upon radial transport and profile broadening is explored using filament statistics and in situ kinetic profile measurements along the divertor leg. This suggests that these filaments contribute significantly to electron density profile broadening in the divertor.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Critical points of the random cluster model with Newman–Ziff sampling

Here, we present a method for computing transition points of the random cluster model using a generalization of the Newman–Ziff algorithm, a celebrated technique in numerical percolation, to the random cluster model. The new method is straightforward to implement and works for real cluster weight q > 0. Furthermore, results for an arbitrary number of values of q can be found at once within a single simulation. Because the algorithm used to sweep through bond configurations is identical to that of Newman and Ziff, which was conceived for percolation, the method loses accuracy for large lattices when q > 1. However, by sampling the critical polynomial, accurate estimates of critical points in two dimensions can be found using relatively small lattice sizes, which we demonstrate here by computing critical points for non-integer values of q on the square lattice, to compare with the exact solution, and on the unsolved non-planar square matching lattice. The latter results would be much more difficult to obtain using other techniques.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Non-analyticity in holographic complexity near critical points

Abstract The region near a critical point is studied using holographic models of second-order phase transitions. In a previous paper, we argued that the quantum circuit complexity of the vacuum ( C 0 ) is the largest at the critical point. When deforming away from the critical point by a term the complexity C ( τ ) has a piece non-analytic in τ , namely C 0 − C ( τ ) ∼ | τ − τ c | ν ( d − 1 ) + a n a l y t i c . Here, as usual, ν = 1 d − Δ and ξ is the correlation length ξ ∼ | τ − τ c | − ν and there are possible logarithmic corrections to this expression. That was derived using numerical results for the Bose–Hubbard model and general scaling considerations. In this paper, we show that the same is valid in the case of holographic complexity providing evidence that the results are universal, and at the same time providing evidence for holographic computations of complexity.

Physics↗
DOE OSTI2013

DISCOVERY OF A DYNAMICAL COLD POINT IN THE HEART OF THE SAGITTARIUS dSph GALAXY WITH OBSERVATIONS FROM THE APOGEE PROJECT

The dynamics of the core of the Sagittarius (Sgr) dwarf spheroidal (dSph) galaxy are explored using high-resolution (R ∼ 22, 500), H-band, near-infrared spectra of over 1000 giant stars in the central 3 deg{sup 2} of the system, of which 328 are identified as Sgr members. These data, among some of the earliest observations from the Sloan Digital Sky Survey III/Apache Point Observatory Galactic Evolution Experiment (APOGEE) and the largest published sample of high resolution Sgr dSph spectra to date, reveal a distinct gradient in the velocity dispersion of Sgr from 11 to 14 km s{sup –1} for radii >0.°8 from center to a dynamical cold point of 8 km s{sup –1} in the Sgr center—a trend differing from that found in previous kinematical analyses of Sgr over larger scales that suggests a more or less flat dispersion profile at these radii. Well-fitting mass models with either cored and cusped dark matter distributions can be found to match the kinematical results, although the cored profile succeeds with significantly more isotropic stellar orbits than required for a cusped profile. It is unlikely that the cold point reflects an unusual mass distribution. The dispersion gradient may arise from variations in the mixture of populations with distinct kinematics within the dSph; this explanation is suggested (e.g., by detection of a metallicity gradient across similar radii), but not confirmed, by the present data. Despite these remaining uncertainties about their interpretation, these early test data (including some from instrument commissioning) demonstrate APOGEE's usefulness for precision dynamical studies, even for fields observed at extreme airmasses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

encore : an O ( N g2) estimator for galaxy N -point correlation functions

ABSTRACT We present a new algorithm for efficiently computing the N-point correlation functions (NPCFs) of a 3D density field for arbitrary N. This can be applied both to a discrete spectroscopic galaxy survey and a continuous field. By expanding the statistics in a separable basis of isotropic functions built from spherical harmonics, the NPCFs can be estimated by counting pairs of particles in space, leading to an algorithm with complexity $\mathcal {O}(N_\mathrm{g}^2)$ for Ng particles, or $\mathcal {O}(N_\mathrm{FFT}\log N_\mathrm{FFT})$ when using a Fast Fourier Transform with NFFT grid-points. In practice, the rate-limiting step for N > 3 will often be the summation of the histogrammed spherical harmonic coefficients, particularly if the number of radial and angular bins is large. In this case, the algorithm scales linearly with Ng. The approach is implemented in the encore code, which can compute the 3PCF, 4PCF, 5PCF, and 6PCF of a BOSS-like galaxy survey in ${\sim}100$ CPU-hours, including the corrections necessary for non-uniform survey geometries. We discuss the implementation in depth, along with its GPU acceleration, and provide practical demonstration on realistic galaxy catalogues. Our approach can be straightforwardly applied to current and future data sets to unlock the potential of constraining cosmology from the higher point functions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Simultaneous calibration of spectro-photometric distances and the Gaia DR2 parallax zero-point offset with deep learning

ABSTRACT Gaia measures the five astrometric parameters for stars in the Milky Way, but only four of them (positions and proper motion, but not distance) are well measured beyond a few kpc from the Sun. Modern spectroscopic surveys such as APOGEE cover a large area of the Milky Way disc and we can use the relation between spectra and luminosity to determine distances to stars beyond Gaia’s parallax reach. Here, we design a deep neural network trained on stars in common between Gaia and APOGEE that determines spectro-photometric distances to APOGEE stars, while including a flexible model to calibrate parallax zero-point biases in Gaia DR2. We determine the zero-point offset to be $-52.3 \pm 2.0\, \mu \mathrm{as}$ when modelling it as a global constant, but also train a multivariate zero-point offset model that depends on G, GBP − GRP colour, and Teff and that can be applied to all ≈58 million stars in Gaia DR2 within APOGEE’s colour–magnitude range and within APOGEE’s sky footprint. Our spectro-photometric distances are more precise than Gaia at distances ${\gtrsim} 2\, \mathrm{kpc}$ from the Sun. We release a catalogue of spectro-photometric distances for the entire APOGEE DR14 data set which covers Galactocentric radii $2\, \mathrm{kpc} \lesssim R \lesssim 19\, \mathrm{kpc}$; ${\approx} 150\, 000$ stars have ${\lt} 10{{\ \rm per\ cent}}$ uncertainty, making this a powerful sample to study the chemo-dynamical structure of the disc. We use this sample to map the mean [Fe/H] and 15 abundance ratios [X/Fe] from the Galactic Centre to the edge of the disc. Among many interesting trends, we find that the bulge and bar region at $R \lesssim 5\, \mathrm{kpc}$ clearly stands out in [Fe/H] and most abundance ratios.

Leung, Henry W.↗
DOE OSTI2015

Assessment of the point-source method for estimating dose rates to members of the public from exposure to patients with 131I thyroid treatment

The U.S. Nuclear Regulatory Commission (USNRC) initiated a contract with Oak Ridge National Laboratory (ORNL) to calculate radiation dose rates to members of the public that may result from exposure to patients recently administered iodine-131 ( 131 I) as part of medical therapy. The main purpose was to compare dose rate estimates based on a point source and target with values derived from more realistic simulations that considered the time-dependent distribution of 131 I in the patient and attenuation of emitted photons by the patient’s tissues. The external dose rate estimates were derived using Monte Carlo methods and two representations of the Phantom with Movable Arms and Legs, previously developed by ORNL and the USNRC, to model the patient and a nearby member of the public. Dose rates to tissues and effective dose rates were calculated for distances ranging from 10 to 300 cm between the phantoms and compared to estimates based on the point-source method, as well as to results of previous studies that estimated exposure from 131 I patients. The point-source method overestimates dose rates to members of the public in very close proximity to an 131 I patient but is a broadly accurate method of dose rate estimation at separation distances of 300 cm or more at times closer to administration.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2023

Modification in Applying Appendix D of 40 CFR Part 61 to Heated Solid Radionuclide Materials With High Melting and Boiling Points

Appendix D of Title 40 Part 61 of the US Code of Federal Regulations (CFR) provides a procedure that US Department of Energy (US DOE) facility owners and operators can use to estimate radionuclide emissions to the atmosphere for dose calculations instead of measuring emissions for minor sources under the 40 CFR Part 61, Subpart H, National Emission Standards for Emissions of Radionuclides Other Than Radon From Department of Energy Facilities, regulation. The procedure assumes that any radioactive material heated above 100 °C is completely vaporized and emitted to the atmosphere. In 1991, the US DOE Oak Ridge Reservation (ORR) requested approval to use different release fractions (RFs) for uranium because of its high melting and boiling points. In response to the request, the US Environmental Protection Agency (US EPA) Region IV approved the use of modified RFs for elemental uranium provided no reaction had taken place to alter its chemical form. In 2015, the ORR requested approval to use different RFs for tungsten, again because of its high melting and boiling points. EPA Region IV approved the use of modified RFs for heated radioactive tungsten metal. In accordance with the two precedents set for heating uranium and radioactive tungsten metals, in 2016, the ORR requested approval to use modified RFs in a similar fashion for other radioactive solid metals and compounds with melting and boiling points above 500 °C that might be heated above 100 °C in future research projects and experiments. EPA Region IV again granted approval to use modified RFs for the list of compounds. This note discusses the proposed modified RFs and their development.

36 MATERIALS SCIENCE↗