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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 127 records · Page 7

Magnetoelastic standing waves induced in UO 2 by microsecond magnetic field pulses

Significance UO 2 is of particular interest due to its use as a nuclear fuel, its unusually poor thermal conductivity, and its uniquely strong magnetoelastic properties characterized by a linear coupling between strain and magnetization. We clearly observe mechanical standing waves and elastic resonances in a single crystal, induced by microsecond magnetic field pulses. The phase and amplitude of the mechanical resonances are modulated by the piezomagnetic switching behavior, offering a sensitive probe for otherwise hard to detect magnetic dynamics in UO 2 . We highlight the importance of magnetic domains in the attenuation of the mechanical resonances and the robustness of the antiferromagnetic state in UO 2 against externally applied magnetic fields to 150 T.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Calculating the hyperfine tensors for group-IV impurity-vacancy centers in diamond using hybrid density functional theory

The hyperfine interaction is an important probe for understanding the structure and symmetry of defects in a semiconductor. Density functional theory has shown that it can provide useful first-principles predictions for both the hyperfine tensor and the hyperfine constants that arise from it. Recently there has been great interest in using group-IV impurity-vacancy color centers XV – (where X = Si, Ge, Sn, or Pb and V is a carbon vacancy) for important applications in quantum computing and quantum information science. In this paper we have calculated the hyperfine tensors for these XV – color centers using the HSE06 screened Hartree-Fock hybrid exchange-correlation functional with the inclusion of core electron spin polarization. We have compared our results to calculations which only use the PBE exchange-correlation functional without the inclusion of core electron spin polarization and we have found that our results are in very good agreement with available experimental results. Lastly, we have theoretically shown that these XV – color centers exhibit a Jahn-Teller distortion which explains the observed anisotropic distribution of the hyperfine constants among the neighboring 13 C nuclear spins.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Superfluidity in Disordered Neutron Stars Crusts

Nonequilibrium conditions imposed by neutrino cooling through the liquid-solid transition lead to disorder in the solid crust of neutron stars. Disorder reduces the superfluid fraction, $\rho_s/\rho$, at densities above that of neutron drip, $\rho_d \approx 4\times 10^{11}\,g/cm^3$. For an amorphous solid crust the suppression of $\rho_s$ is small, except in the highest density regions of the crust. In contrast to the strong reduction in neutron conduction predicted for coherent Bragg scattering in a crystalline crust, the disordered solid crust supports sufficient neutron superfluid density to account for pulsar glitches.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Quantum turbulence, superfluidity, non-Markovian dynamics, and wave function thermalization

While quantum turbulence has been addressed both experimentally (predominantly for superfluid He 4 and He 3 ) and theoretically, the dynamics of various ensembles of quantized vortices has been followed in time only until the vortices have decayed into phonons. How this “thermalization” is achieved is still an unaddressed and thus an unelucidated question. The unitary Fermi gas (UFG) is a unique quantum system, which has no classical counterpart and is of relevance to neutron stars, cold atoms, condensed-matter and nuclear many-body systems. The non-Markovian evolution of an isolated UFG is put in evidence and its entire nonequilibrium evolution can be studied theoretically within a unified theoretical framework. The initial lattice of quantum vortices and antivortices evolves through a couple of vortex tangles and excitation of Kelvin waves, where vortices cross and reconnect, until very slowly thermalization sets in. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Nonlocal and nonadiabatic Pauli potential for time-dependent orbital-free density functional theory

Time-dependent orbital-free density functional theory is an efficient ab initio method for calculating the electronic dynamics of large systems. In comparison to standard time-dependent density functional theory, it computes only a single electronic state regardless of system size, but it requires an additional time-dependent Pauli potential term. Herein we propose a nonadiabatic and nonlocal Pauli potential whose main ingredients are the time-dependent particle and current densities. Our calculations of the optical spectra of metallic and semiconductor clusters indicate that nonlocal and nonadiabatic time-dependent orbital-free density functional theory performs accurately for metallic systems and semiquantitatively for semiconductors. This paper opens the door to wide applicability of time-dependent orbital-free density functional theory for nonequilibrium electron and electron-nuclear dynamics of complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A novel means to generate high pressure

Diamond anvil cells are the most popular means of generating pressures above 2 GPa. However, in many experiments, such as nuclear magnetic resonance and x-ray absorption, the metallic pressurizing gasket (which confines much of the sample) represents an occluding barrier that requires a low Z gasket material (e.g., Be), a split gasket, or other means to enable better coupling of the sample to electromagnetic radiation. In this paper, we demonstrate a novel method for generating high pressures that confines the sample just above the plane of the gasket by using a diamond with a laser hole drilled into the center of the tip. The sample is then confined by the hole, which is sealed by a flat gasket that fits over the hole. When load is applied to the diamonds, metal flows from the deformed gasket into the hole thereby pressurizing the sample similarly to how a piston pressurizes gas inside a cylinder. The pressurized sample is above the metallic gasket plane just inside the tip of the diamond, and thus easily accessible via x rays or visible light that skims just above the plane of the gasket providing an enhanced aperture of radiation collection. Furthermore, we have demonstrated the utility of this method by obtaining Raman spectra of SnC 2 O 4 and x-ray diffraction spectra of seleno-DL-cystine, all at high pressures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Study of cluster ions produced from ToF-SIMS analysis of a U-6%Nb target

Cluster ions have been previously observed during time-of-flight secondary ion mass spectrometry (ToF-SIMS) analysis of metals and metal oxides. Furthermore, we have used ToF-SIMS to investigate cluster ions formed from the hydrocarbon-containing overlayer, the mixed U and Nb surface oxide, and underlying metal of a U-6 %Nb (U6Nb) target. In the overlayer, we observe U x O y + oxides and U-species likely containing hydrocarbons. In the surface oxide, we observe UO 2 +, U 2 O 2 +, U 3 O 5 +, and U 4 O 6 + as the most intense ions for each family of oxide ions containing x U atoms. Nb oxides for NbO 1-2 - were only observed in negative polarity. In contrast to the oxide, analysis of the underlying U6Nb alloy resulted in repeating units of U n +, U n (Nb)+, and U n (Nb 2 ) + ions for n = 3–11 as the highest intensity ions for each family of ions containing n U atoms. Nb n + clusters were not observed. U n +, U n (Nb)+, and U n (Nb 2 )+ clusters containing C- and O-species were observed and were likely produced from soluble C or O species or precipitates known to be present in U6Nb.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A study of DC electrical breakdown in liquid helium through analysis of the empirical breakdown field distributions

Here we report results from a study on electrical breakdown in liquid helium using near-uniform-field stainless steel electrodes with a stressed area of ~0.7cm 2 . The distribution of the breakdown field is obtained for temperatures between 1.7 K and 4.0 K, pressures between the saturated vapor pressure and 626 Torr, and with electrodes of different surface polishes. A data-based approach for determining the electrode-surface-area scaling of the breakdown field is presented. The dependence of the breakdown probability on the field strength as extracted from the breakdown field distribution data is used to show that breakdown is a surface phenomenon closely correlated with Fowler–Nordheim field emission from asperities on the cathode. We show that the results from this analysis provide an explanation for the supposed electrode gap-size effect and also allow for a determination of the breakdown-field distribution for arbitrary shaped electrodes. Most importantly, the analysis method presented in this work can be extended to other noble liquids to explore the dependencies for electrical breakdown in those media.

74 ATOMIC AND MOLECULAR PHYSICS↗

RKKY coupled local-moment magnetism in NaFe 1 – x Cu x As

A central question in a large class of strongly correlated electron systems, including heavy fermion compounds and iron pnictides, is the identification of different phases and their origins. It has been shown that the antiferromagnetic (AFM) phase in some heavy fermion compounds is induced by Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction between localized moments, and that the competition between this interaction and Kondo effect is responsible for quantum criticality. However, conclusive experimental evidence of the RKKY interaction in pnictides is lacking. Here, using high resolution 23 Na NMR measurements on lightly Cu-doped metallic single crystals of NaFe 1–x Cu x As (x ≈ 0.01) and numerical simulation, we show direct evidence of the RKKY interaction in this pnictide system. Aided by computer simulation, we identify the 23 Na NMR satellite resonances with the RKKY oscillations of spin polarization at Fe sites. Our 23 Na spin-lattice and spin-spin relaxation data exhibit a signature of an itinerant and inhomogeneous AFM phase in this system, accompanied by a simulation of Cu-induced perturbation to the ordered moments on the Fe sites. Our NMR results indicate coexistence of local and itinerant magnetism in lightly Cu-doped NaFe 1–x Cux As.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

MORPHOLOGICAL AND RADIATION DAMAGE INFORMED THERMAL PROPERTY PREDICTION IN SCALED GEOMETRIC DOMAINS

This proposed work has the potential to rewrite the way the nuclear industry investigates new fuel and nuclear material designs. The current rubric of nuclear material design has myriad steps in the process, and while certain physics are modeled accurately, each step must be connected in order to obtain an entire description of the process. At present, neutronic, thermal, microstructural, fission product chemistry and migration, and radiation defect analysis (hereafter referred to together as “combined analysis”) are performed, albeit separately. There is no existing method which combines these physics in an attempt to understand the natural interactions between these phenomena. Consequently, the timeline for design, fabrication, experiment, validation, and licensing can take years. A disruptive approach is required to accelerate the development of new technology. This proposed undertaking creates a validated computational framework, generating a new microscopic-to-macroscopic methodology yielding thermal property predictions for nuclear fuels and materials at an engineering spatial scale.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Nuclear Theory from First Principles to Forefront Experiments (Final Report for DE-SC0018638)

The Lee research group is a part of the Nuclear Lattice Effective Field Theory Collaboration, which has developed and performed ab initio lattice simulations of nuclear structure, scattering, reactions, and many-body systems. The other senior members of the collaboration include Ulf-G. Meißner at Bonn/Julich, Evgeny Epelbaum and Hermann Krebs at Bochum, Timo Lahde and Thomas Luu at Julich, and Gautam Rupak at Mississippi State. Our letter “Ab initio alpha-alpha scattering” was featured in a Nature News and Views article. Another letter “Nuclear binding near a quantum phase transition” was highlighted in a Viewpoint article in the online APS journal Physics as well as a news article in the IOP publication Physics World (September 21, 2016). Our letter “Eigenvector continuation with subspace learning” was also highlighted a Synopsis article in Physics. There are many promising ab initio approaches being used to calculate the properties of few-and many-nucleon systems. This includes the no-core shell model, symmetry-adapted no-core shell model quantum Monte Carlo, auxiliary-field diffusion Monte Carlo, self-consistent Green’s functions, many-body perturbation theory, in-medium similarity renormalization group, and coupled cluster methods. Lattice effective field theory is another ab initio approach which combines the framework of effective field theory with lattice Monte Carlo methods to allow favorable scaling from few- to many-body systems. Perhaps the most important aspect of lattice effective field theory is that its strengths and weaknesses are orthogonal to that of other ab initio methods. For example, lattice effective field theory has little difficulty in probing cluster structures and collectivity, while such features are much more difficult using other methods. Furthermore it can be used to compute superfluid condensate fractions as well as the phase diagram of strongly matter and the density and temperature dependence of clustering. Lattice effective field theory was first used in simulations of infinite nuclear matter and infinite neutron matter with pions and without pions. In addition to the efforts by our collaboration, there have been recent efforts by other groups as well.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Repulsive Tomonaga-Luttinger liquid in the quasi-one-dimensional alternating spin-$\frac{1}{2}$ antiferromagnet NaVOPO 4

Here, we probe the magnetic field-induced Tomonaga-Luttinger liquid (TLL) state in the bond-alternating spin1/2 antiferromagnetic (AFM) chain compound NaVOPO 4 using thermodynamic as well as local μSR and 31 P NMR probes down to mK temperatures in magnetic fields up to 14 T. The μSR and NMR relaxation rates in the gapless TLL regime decay slowly following characteristic power-law behavior, enabling us to directly determine the interaction parameter K as a function of the magnetic field. These estimates are crosschecked using magnetization and specific heat data. The field-dependent K lies in the range of 0.4 < K < 1 and indicates the repulsive nature of interactions between the spinless fermions, in line with the theoretical predictions. This renders NaVOPO 4 the first experimental realization of TLL with repulsive fermionic interactions in hitherto studied S = 1/2 bond-alternating AFM-AFM chain compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

PPPL Laboratory Directed Research and Development (Project Final Reports, FY2018 - FY2020)

The U.S. Department of Energy’s (DOE) Princeton Plasma Physics Laboratory (PPPL) is a collaborative national center for fusion energy science, basic sciences, and advanced technology. The Laboratory has three major missions: (1) to develop the scientific knowledge and advanced engineering to enable fusion to power the U.S. and the world; (2) to advance the science of nanoscale fabrication for technologies of tomorrow; and (3) to further the development of the scientific understanding of the plasma universe from laboratory to astrophysical scales. PPPL’s Laboratory Directed Research and Development (LDRD) program supports and encourages creativity and innovation and contributes to its long-term viability. New scientific and technical research areas emerge and are nurtured through the program. Furthermore, new capabilities are developed to enable the Laboratory to meet its and DOE’s missions. The program is used to systematically diversify the Laboratory’s programs and mission. In the last few years, the program has started projects in nanomaterial synthesis, microelectronics, advanced x-ray spectroscopy, high-energy-density physics, superconducting magnet technology, machine learning and artificial intelligence, 3D magnetic fields to optimize fusion plasmas, integration of permanent magnets with simple high-field magnets to reduce the cost of producing complex 3D magnetic fields, advanced computational methods for predictive understanding and control of fusion plasma, development of quantum computing algorithms for plasma physics, liquid metal plasma-facing components for fusion reactors, virtual engineering, and plasma-based space propulsion. The program is also the vehicle to recruit and train talented scientists and engineers with the new skills needed to perform the Laboratory’s mission. Many of the new hires through the program go on to become world-class scientists and engineers in their fields. This report provides descriptions and accomplishments of those LDRD projects that were completed during fiscal years 2018 through 2020.

36 MATERIALS SCIENCE↗

Coexisting structural disorder and robust spin-polarization in half-metallic FeMnVAl

We report half-metallic ferromagnets (HMFs) are one of the most promising materials in the field of spintronics due to their unique band structure, consisting of one spin subband having metallic characteristics along with another subband with semiconductor-like behavior. In this work, we report the synthesis of a novel quaternary Heusler alloy—FeMnVAl—and we have studied the structural, magnetic, transport, and electronic properties complemented with first-principles calculations. Among different possible structurally ordered arrangements, the optimal structure is identified by theoretical energy minimization. The corresponding spin-polarized band-structure calculations indicate the presence of a half-metallic ferromagnetic ground state. A detailed and careful investigation of the x-ray diffraction data, Mössbauer spectra, and nuclear magnetic resonance spectra suggests the presence of site disorder between the Fe and Mn atoms in the stable ordered structure of the system. The magnetic susceptibility measurement clearly establishes a ferromagnetic-like transition below ~213 K. The Fe Mössbauer spectrometry measurements suggest that only the Mn spins could be responsible for the magnetic order, which is consistent with our theoretical calculation. Surprisingly, the density-functional-theory calculations reveal that the spin-polarization value is almost immunized (92.4% → 90.4%) from the Mn-Fe structural disorder, even when nonmagnetic Fe and moment-carrying Mn sites are entangled inseparably. The robustness of spin polarization and half-metallicity in the studied FeMnVAl compound comprising structural disorder is thus quite interesting and could provide a new direction to investigate and understand the exact role of disorders on spin polarization in this class of materials, beyond the available knowledge.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The role of UC inclusions in the development of fission gas bubble superlattice neutron-irradiated monolithic U-10Mo fuels

Uranium Carbide (UC) inclusions are the most prevalent impurities in Uranium-Molybdenum (U-Mo) fuel and are considered undesirable because they could potentially affect fuel performance. This work revealed that, like grain boundaries (gBs), UC inclusions could help facilitate the formation of the fission gas bubble superlattice (GBS). The GBS is a highly organized complex defect structure that can effectively store fission gases, thereby inhibiting fuel swelling. Transmission electron microscopy (TEM) showed that GBS self-organization can initiate at the UC/U-Mo interfaces in U-10Mo fuel irradiated to low fission density. Furthermore, this study also revealed that the UC boundary in U-10Mo irradiated to low fission density is wavy and periodic in morphology and that GBS formation is semi-coherent with the UC boundary. Because the initiation of GBS occurs at gBs and UC/U-Mo interfaces, the fission gas inventory is always highest at those regions compared to the U-Mo grain interior. Consequently, at higher fission densities, it is likely that high burnup structure (HBS) development via grain refinement will begin at gBs and UC/U-Mo interfaces.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Evolution of dislocation loops and voids in post-irradiation annealed ThO 2 : A combined in-situ TEM and cluster dynamics investigation

The effect of isochronal annealing on the evolution of dislocation loop and void population in proton irradiated ThO 2 has been investigated. Post-irradiation annealing in other actinide oxides like UO 2 shows significant loop coarsening. ThO 2 samples were irradiated with 2 MeV protons up to a dose of 0.1 dpa at 600°C. Post-irradiation isochronal annealing was performed at 600, 800, 1000 and 1100°C for 1 h at each temperature using in-situ TEM. Only faulted 1/3<111> type dislocation loops were observed, and their sizes and distribution were characterized. Further, the population of self-interstitial atom (SIA) dislocation loops did not show any significant growth and coarsening. Additionally, nanometric voids were observed at annealing temperatures of 1000 and 1100°C. Using cluster dynamics (CD), we have studied the nucleation and growth of point defects and defect clusters, i.e., SIA prismatic dislocation loops and nanometric and sub-nanometric voids in proton irradiated ThO 2 . The CD model was further utilized to predict the growth and coarsening of loops and voids during isochronal annealing at the experimental and higher temperatures. The model did not predict significant SIA loop growth which closely corresponds to the TEM observations. CD predicted SIA loop coarsening is insignificant even at high annealing temperature of 1500°C because the model only considers the growth of defect clusters by absorption of like point defects, i.e., SIA loops absorb interstitials and voids absorb vacancies, and cannot account for their migration and coalescence due to elastic interaction. The CD model also predicts the evolution of nanometric voids having mean size within the error bounds of TEM observations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗