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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Three-dimensional Skyrme Hartree-Fock-Bogoliubov solver in coordinate-space representation

The coordinate-space representation of the Hartree-Fock-Bogoliubov theory is the method of choice to study weakly bound nuclei whose properties are affected by the quasiparticle continuum space. To describe such systems, we developed a three-dimensional Skyrme-Hartree-Fock-Bogoliubov solver HFBFFT based on the existing, highly optimized and parallelized Skyrme-Hartree-Fock code Sky3D. The code does not impose any self-consistent spatial symmetries such as mirror inversions or parity. The underlying equations are solved in HFBFFT directly in the canonical basis using the fast Fourier transform. To remedy the problems with pairing collapse, we implemented the soft energy cutoff and pairing annealing. The convergence of HFB solutions was improved by a sub-iteration method. The Hermiticity violation of differential operators brought by Fourier-transform-based differentiation has also been solved. Furthermore, the accuracy and performance of HFBFFT were tested by benchmarking it against other HFB codes, both spherical and deformed, for a set of nuclei, both well-bound and weakly-bound.

3D coordinate-space representation↗
DOE OSTI2020

Tackling the Capacity Fading Issue of Li–S Battery by a Functional Additive—Hexafluorobenzene

Due to the strong electron-withdrawing fluorine groups, the aromatic ring of hexafluorobenzene (HFB) becomes more electron-deficient and strongly interacts with the lone-pair electrons of the medium. When used as an electrolyte additive for Li-S cell, HFB preferably coordinates with low-order lithium sulfides Li 2 S and Li 2 S 2 and subsequently reacts and converts both into active aromatic sulfides-bis(pentafluorophenyl) disulfides and bis-(pentafluorophenyl) polysulfides in situ-thus facilitating the utilization of the electronically insulating Li 2 S and Li 2 S 2 and improving the cycling stability of the Li-S cell. Finally, this research opens a new avenue to tackle the inherent issues associated with the Li-S chemistry.

25 ENERGY STORAGE↗
DOE OSTI2024

Hartree–Fock–Bogoliubov theory for number-parity-violating fermionic Hamiltonians

It is usually asserted that physical Hamiltonians for fermions must contain an even number of fermion operators. This is indeed true in electronic structure theory. However, when the Jordan–Wigner (JW) transformation is used to map physical spin Hamiltonians to Hamiltonians of spinless fermions, terms that contain an odd number of fermion operators may appear. The resulting fermionic Hamiltonian thus does not have number parity symmetry and requires wave functions that do not have this symmetry either. In this work, we discuss the extension of standard Hartree–Fock–Bogoliubov (HFB) theory to the number-parity-nonconserving case. These ideas had appeared in the literature before but, perhaps for lack of practical applications, had, to the best of our knowledge, never been employed. We here present a useful application for this more general HFB theory based on coherent states of the SO(2M + 1) Lie group, where M is the number of orbitals. Here, we also show how using these unusual mean-field states can provide significant improvements when studying the JW transformation of chemically relevant spin Hamiltonians.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Evolution of ELMs, pedestal profiles and fluctuations in the inter-ELM period in NBI and ECH dominated discharges in DIII-D

In DIII-D, it has been observed that ELM frequency decreases by 40% and ELM spacing becomes more regular in time when heating is changed from pure neutral beam injection (NBI) to predominantly electron cyclotron heating (ECH) in ITER Similar Shape plasmas. In comparison with pure the NBI discharges, pedestal fluctuations in magnetics and density increase in the ECH dominated discharges. Recovery of the pedestal profiles like electron density (ne), temperature (Te) and pressure (pe) shows marked differences for these two heating schemes. Average profiles in the last 30% of the ELM cycle shows higher Te, lower ne, and similar pe at the pedestal top for the ECH discharge when compared to the NBI discharge. Here, the gradient of Te (∇Te) is also steeper at the pedestal in the ECH discharge. Magnetic fluctuations show 3 distinct modes in 13~116 kHz in the ECH discharges only. ne fluctuations show two modes evolving in the inter-ELM period of the ECH discharge, a low frequency (400 kHz) quasi-coherent mode (LFQC) and high frequency (~2 MHz) broadband (HFB) fluctuations. Evolution of these modes has marked correspondence with the inter-ELM ∇Te recovery. A sharp decrease in the Dα baseline is observed whenever the LFQC weakens and the HFB grows, prior to each large ELM. Transport coefficients obtained from TRANSP shows that MTM and/or TEM are plausible candidates for the observed fluctuations. Linear gyrofluid simulation (TGLF) corroborates this characterization. TGLF shows that the linear growth rate of the most dominant mode peaks at ion-scale (kθρs ~ 0.4) at the pedestal steep gradient and the frequency is in the electron diamagnetic direction. It is proposed that increased fluctuations in the ECH dominated case, due to increased ∇Te, caused an increase in fluctuation-driven transport in the pedestal and slowed the pedestal recovery between ELMs, leading to a reduction in the ELM frequency.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Neural network emulation of spontaneous fission

Large-scale computations of fission properties are an important ingredient for nuclear reaction network calculations simulating rapid neutron-capture process (the 𝑟 process) nucleosynthesis. Due to the large number of fissioning nuclei potentially contributing to the 𝑟 process, a microscopic description of fission based on nuclear density functional theory (DFT) is computationally challenging. Here, we explore the use of neural networks (NNs) to construct DFT emulators capable of predicting potential energy surfaces and collective inertia tensors across the whole nuclear chart, starting from a minimal set of DFT calculations. We use constrained Hartree-Fock-Bogoliubov (HFB) calculations to predict the potential energy and collective inertia tensor in the axial quadrupole and octupole collective coordinates, for a set of nuclei in the 𝑟-process region. We then employ NNs to emulate the HFB energy and collective inertia tensor across the considered region of the nuclear chart. Least-action pathways characterizing spontaneous fission half-lives and fragment yields are then obtained by means of the nudged elastic band method. The potential energy predicted by NNs agrees with the DFT value to within a root-mean-square error of 500 keV, and the collective inertia components agree to within an order of magnitude. These results are largely independent of the NN architecture. The exit points on the outer turning line are found to be well emulated. For the spontaneous fission half-lives the NN emulation provides values that are found to agree with the DFT predictions within a factor of 10 3 across more than 70 orders of magnitude. Neural networks are able to emulate the potential energy and collective inertia well enough to reasonably predict physical observables. Future directions of study, such as the inclusion of additional collective degrees of freedom and active learning, will improve the predictive power of microscopic theory and further enable large-scale fission studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Multimodal fission from self-consistent calculations

When multiple fission modes coexist in a given nucleus, distinct fragment yield distributions appear. Multimodal fission has been observed in a number of fissioning nuclei spanning the nuclear chart, and this phenomenon is expected to affect the nuclear abundances synthesized during the rapid neutron-capture process (𝑟-process). In this study, we generalize the previously proposed hybrid model for fission-fragment yield distributions to predict competing fission modes and estimate the resulting yield distributions. Here, our framework allows for a comprehensive large-scale calculation of fission-fragment yields suited for 𝑟-process nuclear network studies. Nuclear density functional theory is employed to obtain the potential energy and collective inertia tensor on a multidimensional collective space defined by mass multipole moments. Fission pathways and their relative probabilities are determined using the nudged elastic band method. Based on this information, mass and charge fission yields are predicted using the recently developed hybrid model. Fission properties of fermium isotopes are calculated in the axial quadrupole-octupole collective space for three energy density functionals (EDFs). Disagreement between the EDFs appears when multiple fission modes are present. Within our framework, the UNEDF⁢1 HFB EDF agrees best with experimental data. Calculations in the axial quadrupole-octupole-hexadecapole collective space improve the agreement with the experiment for SkM*. We also discuss the sensitivity of fission predictions on the choice of EDF for several superheavy nuclei. Fission-fragment yield predictions for nuclei with multiple fission modes are sensitive to the underlying EDF. For large-scale calculations in which a minimal number of collective coordinates is considered, UNEDF⁢1 HFB provides the best description of experimental data, though the sensitivity motivates robust quantification of the uncertainties of the theoretical model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Materials Data on Hf2BiB by Materials Project

HfBHfBi is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of one HfB framework and one HfBi framework. In the HfB framework, Hf is bonded to four equivalent B atoms to form distorted corner-sharing HfB4 tetrahedra. All Hf–B bond lengths are 2.97 Å. B is bonded to four equivalent Hf atoms to form distorted corner-sharing BHf4 tetrahedra. In the HfBi framework, Hf is bonded to four equivalent Bi atoms to form distorted corner-sharing HfBi4 tetrahedra. All Hf–Bi bond lengths are 2.97 Å. Bi is bonded to four equivalent Hf atoms to form distorted corner-sharing BiHf4 tetrahedra.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Reduced-Gravity Experiments Conducted to Help Bioreactor Development

The NASA Glenn Research Center and the NASA Johnson Space Center are collaborating on fluid dynamic investigations for a future cell science bioreactor to fly on the International Space Station (ISS). Project Manager Steven Gonda from the Cellular Biotechnology Program at Johnson is leading the development of the Hydrodynamic Focusing Bioreactor--Space (HFB-S) for use on the ISS to study tissue growth in microgravity. Glenn is providing microgravity fluid physics expertise to help with the design and evaluation of the HFB-S. These bioreactors are used for three-dimensional tissue culture, which cannot be done in ground-based labs in normal gravity. The bioreactors provide a continual supply of oxygen for cell growth, as well as periodic replacement of cell culture media with nutrients. The bioreactor must provide a uniform distribution of oxygen and nutrients while minimizing the shear stresses on the tissue culture.

Niederhaus, Charles E.↗
DOE OSTI2020

Preliminary design of control rods in the single-fluid double-zone thorium molten salt reactor (SD-TMSR)

Recent studies on Molten Salt Reactors (MSRs) showed that the excess reactivity at the beginning of the operation is large for many fueling strategies and must be compensated by a reactivity control system. The current work introduces a reliable safety system based on control rods in addition to the online feed system reactivity control in the Single-fluid Double-zone Thorium-based Molten Salt Reactor (SD-TMSR). Three different initial fissile loadings are considered: 233 U, reactor-grade Pu, and transuranic (TRU) elements as a startup fuel. We applied six different absorbing materials to investigate the main operational and safety parameters in the SD-TMSR: natural B 4 C, enriched B 4 C with 90% 10 B, HfB 2 , HfH 1.62 , Eu 2 O 3 , and Gd 2 O 3 . The present work focuses on control rod design, integral and differential control rod worth, shutdown margin, and shadowing effects at steady-state. We employed the SERPENT-2 Monte-Carlo code to calculate the reactivity worth and analyze the performance of the reactivity control system. We showed that 233 U and reactor-grade Pu startup cores maintain adequate shutdown margin with all considered absorbers. Finally, this report proposes a design of control rod clusters that compensate the excess reactivity of the SD-TMSR loaded with different initial fissile material.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Nuclear charge radii of germanium isotopes around N = 40

Collinear laser spectroscopy measurements were performed on 68−74 Ge isotopes (Z=32) at ISOLDE-CERN, by probing the 4s 2 4p 2 3 P 1 → 4s 2 4p5s 3 P$^{o}_{1}$ atomic transition (269~nm) of germanium. Nuclear charge radii are determined via the measured isotope shifts, revealing a larger local variation than the neighboring isotopic chains. Nuclear density functional theory with the Fayans functionals Fy(Δr,HFB) and Fy(IVP), and the SV-min Skyrme describes the experimental data for the differential charge radii δ⟨r 2 ⟩ and charge radii R c within the theoretical uncertainties. The observed large variation in the charge radii of germanium isotopes is better accounted for by theoretical models incorporating ground state quadrupole correlations. This suggests that the polarization effects due to pairing and deformation contribute to the observed large odd-even staggering in the charge radii of the Ge isotopic chain.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Predicting nucleon-nucleus scattering observables using nuclear structure theory

Developing a predictive capability for inelastic scattering will find applications in multiple areas. Experimental data for neutron-nucleus inelastic scattering is limited and thus one needs a robust theoretical framework to complement it. Charged-particle inelastic scattering can be used as a surrogate for ( n, γ ) reactions to predict capture cross sections for unstable nuclei. Our work uses microscopic nuclear structure calculations for spherical nuclei to obtain nucleon-nucleus scattering potentials and calculate cross sections for these processes. We implement the Jeukenne, Lejeune, Mahaux (JLM) semi-microscopic folding approach, where the medium effects on nuclear interaction are parameterized in nuclear matter to obtain the nucleon-nucleon ( NN ) interaction in a medium at positive energies. We solve for the nuclear ground state using the Hartree-Fock-Bogliubov (HFB) many-body method, assuming the nucleons within the nucleus interact via the Gogny-D1M potential. The vibrational excited states of the target nucleus are calculated using the quasi-particle random phase approximation (QRPA). We demonstrate our approach for spherical nuclei in the medium-mass region, showing scattering results for the 90 Zr nucleus.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Electric dipole excitations near the neutron separation energies in 96 Mo

Electric dipole strength near the neutron separation energy significantly impacts nuclear structure properties and astrophysical scenarios. These excitations are complex in nature and may involve the so-called pygmy dipole resonance (PDR). Transition densities play a crucial role in understanding the nature of nuclear excited states, including collective excitations, as well as in constructing transition potentials in DWBA or coupled-channels equations. In this work, we focus on electric dipole excitations in spherical molybdenum isotopes, particularly 96 Mo, employing fully consistent Hartree-Fock-Bogoliubov (HFB) and Quasiparticle Random Phase Approximation (QRPA) methods. We analyze the dipole strength near the neutron separation energy, which represents the threshold for neutron capture processes, and examine the isospin characteristics of PDR states through transition density calculations. Examination of proton and neutron transition densities reveals distinctive features of each dipole state, indicating their isoscalar and isovector nature. We observe that the primary component in the enhanced low-energy region exhibits isovector character. The PDR displays a mixture of isoscalar and isovector nature, distinguishing it from the isovector giant dipole resonance (IVGDR). These findings lay the groundwork for future investigations into the role of transition densities in reaction models and for their application to inelastic scattering calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Discovery of new isotopes in the fragmentation of 82 Se and insights into their production

The production cross sections of neutron-rich nuclei for elements just above 60 Ca were measured at the Facility for Rare Isotope Beams (FRIB). Four previously unobserved isotopes ( 63 Sc, 65,66 Ti, and 68 V) were produced, separated, and identified for the first time using the Advanced Rare Isotope Separator (ARIS). One event was found to be consistent with 61 Ca . The new isotopes were created through the interaction of an 82 Se beam with a carbon target at an energy of 228 MeV/𝑢 and a primary beam current of 1.07 p⁢µ⁢A. The event-by-event particle identification of the mass number (𝐴), atomic number (𝑍), and ionic charge state (𝑞) for the reaction products was achieved by combining measurements of energy loss, time of flight, magnetic rigidity, and total kinetic energy. This successful search for new isotopes, conducted at the beginning of FRIB's third year of operation, highlights the facility's discovery potential, which will continue to grow as the beam current increases. The production cross sections were analyzed in the context of the newly developed Δ⁢𝐵⁢𝐸 systematics that provides trends in neutron-rich regions and increased sensitivity to nuclear binding, an important nuclear structure observable. Furthermore, the new systematics addresses gaps in 𝑄 𝑔 -based methods commonly used to interpret the production cross sections of light neutron-rich elements, and provides an efficient empirical approach to describe cross-section trends across isotopic chains. Good agreement with the measured data was obtained when the Δ⁢𝐵⁢𝐸 systematics and abrasion-ablation calculations were performed using the Hartree-Fock-Bogoliubov (HFB-22) mass table.

59 ≤ A ≤ 89↗
DOE OSTI2021

State densities of heavy nuclei in the static-path plus random-phase approximation

We report that nuclear state densities are important inputs to statistical models of compound-nucleus reactions. State densities are often calculated with self-consistent mean-field approximations that do not include important correlations and must be augmented with empirical collective enhancement factors. Here, we benchmark the static-path plus random-phase approximation (SPA + RPA) to the state density in a chain of samarium isotopes 148–155 Sm against exact results (up to statistical errors) obtained with the shell-model Monte Carlo (SMMC) method. The SPA + RPA method incorporates all static fluctuations beyond the mean field together with small-amplitude quantal fluctuations around each static fluctuation. Using a pairing plus quadrupole interaction, we show that the SPA + RPA state densities agree well with the exact SMMC densities for both the even- and odd-mass isotopes. For the even-mass isotopes, we also compare our results with mean-field state densities calculated with the finite-temperature Hartree-Fock-Bogoliubov (HFB) approximation. We find that the SPA + RPA repairs the deficiencies of the mean-field approximation associated with broken rotational symmetry in deformed nuclei and with the violation of particle-number conservation in the pairing condensate. In particular, in deformed nuclei the SPA + RPA reproduces the rotational enhancement of the state density relative to the mean-field state density.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Melting point of group IV and V transition metal diborides

The environmental conical nozzle levitator system enables cooling trace experiments above 4000 K. These cooling trace experiments were used to determine the melting points through observation of thermal arrest of group IV and V transition metal diborides (TiB 2 , T m = 3313 ± 33 K; ZrB 2 , T m = 3404 ± 38 K; HfB 2 , T m = 3529 ± 33 K; and TaB 2 , T m = 3284 ± 10 K; note: mean ± 2 standard error). Temperature measurements were conducted utilizing dual single-color pyrometers at wavelengths of 0.9 and 0.65 µm. This system utilizes aerodynamic levitation and dual laser heating to achieve temperatures approaching 4000 K. The samples were synthesized from commercial powders using ceramic gel-casting to produce high-density spherical components. The measurements obtained were compared to previously reported melting temperature values and were generally found to be in agreement with most of the published values.

Materials science↗
NASA NTRS1981

Studies of planning behavior of aircraft pilots in normal, abnormal, and emergency situations

A methodology for the study of human planning behavior in complex dynamic systems is presented and applied to the study of aircraft pilot behavior in normal, abnormal and emergency situations. The method measures the depth of planning, that is the level of detail employed with respect to a specific task, according to responses to a verbal questionnaire, and compares planning depth with variables relating to time, task criticality and the probability of increased task difficulty. In two series of experiments, depth of planning was measured on a five- or ten-point scale during various phases of flight in a HFB-320 simulator under normal flight conditions, abnormal scenarios involving temporary runway closure due to snow removal or temporary CAT-III conditions due to a dense fog, and emergency scenarios involving engine shut-down or hydraulic pressure loss. Results reveal a dichotomy between event-driven and time-driven planning, different effects of automation in abnormal and emergency scenarios and a low correlation between depth of planning and workload or flight performance.

Johannsen, G.↗
NASA NTRS2003

Arc Jet Testing of Hafnium Diboride Based Ultra High Temperature Ceramics

Hafnium Diboride (HFB,) based materials have shown promise for use in a number of high temperature aerospace applications, including rocket nozzles and as leading edges on hypersonic reentry vehicles. The stability of the materials in relevant environments is key to determining their suitability for a particular application. In this program we have been developing HfB2/SiC materials for use as sharp leading edges. The program as a whole included processing and characterization of the HfBJSiC materials. The specific work discussed here will focus on studies of the materials oxidation behavior in simulated reentry environments through arc jet testing. Four flat face models were tested to examine the influence of heat flux and stagnation pressure on the materials oxidation behavior. The results from arc jet testing of two HfB2/SiC cone models will also be discussed. Each cone model was run multiple times with gradually increasing heat fluxes. Total run times on a single cone model exceeded 80 minutes. For both the flat face and cone models surface temperatures well in excess of 2200 C were measured. Post test microstructural examination of the models and correlations with measured temperatures will be discussed.

Ellerby, Don↗