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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 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

High-Temperature Thermodynamics of Uranium from Ab Initio Modeling

We present high-temperature thermodynamic properties for uranium in its γ phase (γ-U) from first-principles, relativistic, and anharmonic theory. The results are compared to CALPHAD modeling. The ab initio electronic structure is obtained from density-functional theory (DFT) that includes spin–orbit coupling and an added self-consistent orbital-polarization (OP) mechanism for more accurate treatment of magnetism. The first-principles method is coupled to a lattice dynamics scheme that is used to model anharmonic lattice vibrations, namely, Self-Consistent Ab Initio Lattice Dynamics (SCAILD). The methodology can be summarized in the acronym DFT + OP + SCAILD. Upon thermal expansion, γ-U develops non-negligible magnetic moments that are included for the first time in thermodynamic theory. The all-electron DFT approach is shown to model γ-U better than the commonly used pseudopotential method. In addition to CALPHAD, DFT + OP + SCAILD thermodynamic properties are compared with other ab initio and semiempirical modeling and experiments. Our first-principles approach produces Gibbs free energy that is essentially identical to CALPHAD. The DFT + OP + SCAILD heat capacity is close to CALPHAD and most experimental data and is predicted to have a significant thermal dependence due to the electronic contribution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Pb-Apatite Framework as a Generator of Novel Flat-Band CuO-Based Physics

Based upon density functional theory (DFT) calculations, we present the basic electronic structure of CuPb 9 (PO 4 ) 6 O (Cu-doped lead apatite, aka LK-99), in two scenarios: (1) where the structure is constrained to the P3 symmetry and (2) where no symmetry is imposed. At the DFT level, the former is predicted to be metallic while the latter is found to be a charge-transfer insulator. In both cases the filling of these states is nominally d 9 , consistent with the standard Cu 2+ valence state, and Cu with a local magnetic moment of order 0.7 μ B . In the metallic case we find these states to be unusually flat (∼0.2 eV dispersion), giving a very high density of electronic states (DOS) at the Fermi level that we argue can be a host for novel electronic physics. The flatness of the bands is the likely origin of symmetry-lowering gapping possibilities that would remove the spectral weight from E F . Motivated by some initial experimental observations of metallic or semiconducting behavior, we propose that disorder (likely structural) is responsible for closing the gap. Here, we consider a variety of possibilities that could possibly close the charge-transfer gap but limit consideration to kinds of disorder that preserve electron count. Of the possible kinds we considered (spin disorder, O populating vacancy sites, and Cu on less energetically favorable Pb sites), the local Cu moment, and consequently the charge-transfer gap, remains robust. We conclude that disorder responsible for metallic behavior entails some kind of doping where the electron count changes. Further, we claim that the emergence of the flat bands should be due to weak wave function overlap between the orbitals on Cu and O sites, owing to the directional character of the constituent orbitals. Therefore, finding an appropriate host structure for minimizing hybridization between Cu and O while allowing them to still weakly interact should be a promising route for generating flat bands at E F which can lead to interesting electronic phenomena, regardless of whether LK-99 is a superconductor.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nanoscale Superconducting States in the Fe-Based Filamentary Superconductor of Pr-Doped CaFe 2 As 2

The low-temperature scanning tunneling microscope and spectroscopy (STM/STS) are used to visualize superconducting states in the cleaved single crystal of 9% praseodymium-doped CaFe 2 As 2 (Pr-Ca122) with Tc ≈ 30 K. The spectroscopy shows strong spatial variations in the density of states (DOS), and the superconducting map constructed from spectroscopy discloses a localized superconducting phase, as small as a single unit cell. The comparison of the spectra taken at 4.2 K and 22 K (below vs. close to the bulk superconducting transition temperature) from the exact same area confirms the superconducting behavior. Nanoscale superconducting states have been found near Pr dopants, which can be identified using dI/dV conductance maps at +300 mV. There is no correlation of the local superconductivity to the surface reconstruction domain and surface defects, which reflects its intrinsic bulk behavior. We, therefore, suggest that the local strain of Pr dopants is competing with defects induced local magnetic moments; this competition is responsible for the local superconducting states observed in this Fe-based filamentary superconductor.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Single Crystal Diffuse Neutron Scattering

Diffuse neutron scattering has become a valuable tool for investigating local structure in materials ranging from organic molecular crystals containing only light atoms to piezo-ceramics that frequently contain heavy elements. Although neutron sources will never be able to compete with X-rays in terms of the available flux the special properties of neutrons, viz. the ability to explore inelastic scattering events, the fact that scattering lengths do not vary systematically with atomic number and their ability to scatter from magnetic moments, provides strong motivation for developing neutron diffuse scattering methods. Here, we compare three different instruments that have been used by us to collect neutron diffuse scattering data. Two of these are on a spallation source and one on a reactor source.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Lorentz and CPT Tests Using Penning Traps

The theoretical prospects for quantum electrodynamics with Lorentz-violating operators of mass dimensions up to six are revisited in this work. The dominant effects due to Lorentz and CPT violation are studied in measurements of magnetic moments of particles confined in Penning traps. Using recently reported experimental results, new coefficients for Lorentz violation are constrained and existing bounds of various coefficients are improved.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Scintillating Bubble Chambers for Rare Event Searches

The Scintillating Bubble Chamber (SBC) collaboration is developing liquid-noble bubble chambers for the detection of sub-keV nuclear recoils. These detectors benefit from the electron recoil rejection inherent in moderately-superheated bubble chambers with the addition of energy reconstruction provided from the scintillation signal. The ability to measure low-energy nuclear recoils allows the search for GeV-scale dark matter and the measurement of coherent elastic neutrino-nucleus scattering on argon from MeV-scale reactor antineutrinos. The first physics-scale detector, SBC-LAr10, is in the commissioning phase at Fermilab, where extensive engineering and calibration studies will be performed. In parallel, a functionally identical low-background version, SBC-SNOLAB, is being built for a dark matter search underground at SNOLAB. SBC-SNOLAB, with a 10 kg-yr exposure, will have sensitivity to a dark matter–nucleon cross section of 2×10 –42 cm 2 at 1 GeV/c 2 dark matter mass, and future detectors could reach the boundary of the argon neutrino fog with a tonne-yr exposure. In addition, the deployment of an SBC detector at a nuclear reactor could enable neutrino physics investigations including measurements of the weak mixing angle and searches for sterile neutrinos, the neutrino magnetic moment, and the light Z’ gauge boson.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Stochastic Ion Acceleration by the Ion-cyclotron Instability in a Growing Magnetic Field

Using 1D and 2D particle-in-cell simulations of a plasma with a growing magnetic field ${\boldsymbol{B}}$, we show herein that ions can be stochastically accelerated by the ion-cyclotron (IC) instability. As ${\boldsymbol{B}}$ grows, an ion pressure anisotropy ${p}_{\perp ,i}\gt {p}_{| | ,i}$ arises due to the adiabatic invariance of the ion magnetic moment (${p}_{| | ,i}$ and $p_{⊥,i}$ are the ion pressures parallel and perpendicular to ${\boldsymbol{B}}$). When initially $β_ i$ = 0.5 (${\beta }_{i}\equiv 8\pi {p}_{i}/| {\boldsymbol{B}}{| }^{2}$, where $p_i$ is the ion isotropic pressure), the pressure anisotropy is limited mainly by inelastic pitch-angle scattering provided by the IC instability, which in turn produces a nonthermal tail in the ion energy spectrum. After ${\boldsymbol{B}}$ is amplified by a factor of ~2.7, this tail can be approximated as a power law of index ~3.4 plus two nonthermal bumps and accounts for 2%–3% of the ions and ~18% of their kinetic energy. On the contrary, when initially $β_i$ = 2, the ion scattering is dominated by the mirror instability, and the acceleration is suppressed. This implies that efficient ion acceleration requires that initially, $β_{i} \lesssim$ 1. Although we focus on cases where ${\boldsymbol{B}}$ is amplified by plasma shear, we check that the acceleration occurs similarly if ${\boldsymbol{B}}$ grows due to plasma compression. Our results are valid in a subrelativistic regime where the ion thermal energy is ~10% of the ion rest-mass energy. This acceleration process can thus be relevant in the inner region of low-luminosity accretion flows around black holes.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1970

Multiple focusing magnets used for velocity selection of atoms

Computer techniques are used in calculating velocity selection of hydrogen atoms for use in maser frequency standard. Technique permits designer to resolve design problems of multiple focusing magnets employed in atomic velocity selection. There is excellent agreement with hand calculations in constant magnetic moment approximation.

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