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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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Indirect determination of the astrophysical S factor for the Li 6 ( p , γ ) Be 7 reaction using the asymptotic normalization coefficient method

The 6 Li(p,γ) 7 Be cross section influences a variety of astrophysical scenarios, including big-bang and stellar nucleosynthesis. In recent years, conflicting results of direct measurements have been published, reporting contradictory low-energy trends. To shed light on the contradiction between the existing data sets, the reaction was studied using the asymptotic normalization coefficient (ANC) technique which was up-to-now never used for this reaction. To derive the ANC, the 6 Li( 3 He,d) 7 Be transfer reaction, studied at the Department of Physics and Astronomy of the University of Catania and at the John. D. Fox Superconducting Accelerator Laboratory at Florida State University, was re-analyzed, focusing on the proton transfer mechanism [the α transfer process is discussed by Kiss et al. [Phys. Lett. B 807, 135606 (2020)]. Here, the energy of the 3 He beam impinging on a 6 Li target was E lab = 3 MeV and E lab = 5 MeV. The yield of the emitted deuterons was measured with high precision by using silicon ΔE – E telescopes.

6 ≤ A ≤ 19↗
DOE OSTI2024

Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa 2 Cu 3 O 6

The enigmatic mechanism underlying unconventional high-temperature superconductivity, especially the role of lattice dynamics, has remained a subject of debate. Theoretical insights have long been hindered due to the lack of an accurate first-principles description of the lattice dynamics of cuprates. Recently, using the r2SCAN meta-generalized gradient approximation (meta-GGA) functional, we have been able to achieve accurate phonon spectra of an insulating cuprate YBa 2 Cu 3 O 6 and discover significant magnetoelastic coupling in experimentally interesting Cu–O bond stretching optical modes [Ning et al., Phys. Rev. B 107, 045126 (2023)]. We extend this work by comparing Perdew–Burke–Ernzerhof and r2SCAN performances with corrections from the on-site Hubbard U and the D4 van der Waals (vdW) methods, aiming at further understanding on both the materials science side and the density functional side. We demonstrate the importance of vdW and self-interaction corrections for accurate first-principles YBa 2 Cu 3 O 6 lattice dynamics. Since r2SCAN by itself partially accounts for these effects, the good performance of r2SCAN is now more fully explained. Finally, in addition, the performances of the Tao–Mo series of meta-GGAs, which are constructed in a different way from the strongly constrained and appropriately normed (SCAN) meta-GGA and its revised version r2SCAN, are also compared and discussed.

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

Quantifying the atomistic free-volume morphology of materials with graph theory

Here, we introduce a new computational methodology for the identification and characterization of free volume within/around atomistic configurations. This scheme employs a three-stage workflow, by which spheres are iteratively grown inside of voxels, and ultimately converted to planar graphs, which are then characterized via a graph-based order parameter. Our approach is computationally efficient, physically intuitive, and universally transferable to any material system. Validation of our methodology is performed on several sets of materials problems: (1) classification of unique free volumes in various crystal phases, (2) autonomous detection and classification of complex surface defects during epitaxial growth simulations, (3) characterization of free volume defects in metals/alloys, and (4) quantification of the spatio-temporal behavior of nano-scale free volume morphologies as a function of both temperature and free-volume size. Our method accurately identifies and characterizes unique free volumes over a multitude of systems and length scales, indicating its potential for future use in understanding the relationship between free volume morphology and material properties under both static and dynamic conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Evidence for the utility of quantum computing before fault tolerance

Quantum computing promises to offer substantial speed-ups over its classical counterpart for certain problems. However, the greatest impediment to realizing its full potential is noise that is inherent to these systems. The widely accepted solution to this challenge is the implementation of fault-tolerant quantum circuits, which is out of reach for current processors. Here we report experiments on a noisy 127-qubit processor and demonstrate the measurement of accurate expectation values for circuit volumes at a scale beyond brute-force classical computation. We argue that this represents evidence for the utility of quantum computing in a pre-fault-tolerant era. These experimental results are enabled by advances in the coherence and calibration of a superconducting processor at this scale and the ability to characterize and controllably manipulate noise across such a large device. We establish the accuracy of the measured expectation values by comparing them with the output of exactly verifiable circuits. In the regime of strong entanglement, the quantum computer provides correct results for which leading classical approximations such as pure-state-based 1D (matrix product states, MPS) and 2D (isometric tensor network states, isoTNS) tensor network methods break down. These experiments demonstrate a foundational tool for the realization of near-term quantum applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Charge-density-wave melting in the one-dimensional Holstein model

We study the Holstein model of spinless fermions, which at half filling exhibits a quantum phase transition from a metallic Tomonaga-Luttinger liquid phase to an insulating charge-density-wave (CDW) phase at a critical electron-phonon coupling strength. In our work, we focus on the real-time evolution starting from two different types of initial states that are CDW ordered: (i) ideal CDW states with and without additional phonons in the system and (ii) correlated ground states in the CDW phase. We identify the mechanism for CDW melting in the ensuing real-time dynamics and show that it strongly depends on the type of initial state. We focus on the far-from-equilibrium regime and emphasize the role of electron-phonon coupling rather than dominant electronic correlations, thus complementing a previous study of photoinduced CDW melting [H. Hashimoto and S. Ishihara, Phys. Rev. B 96, 035154 (2017)]. The numerical simulations are performed by means of matrix-product-state based methods with a local basis optimization (LBO). Within these techniques, one rotates the local (bosonic) Hilbert spaces adaptively into an optimized basis that can then be truncated while still maintaining a high precision. In this work, we extend the time-evolving block decimation (TEBD) algorithm with LBO, previously applied to single-polaron dynamics, to a half-filled system. We demonstrate that in some parameter regimes, a conventional TEBD method without LBO would fail. Furthermore, we introduce and use a ground-state density-matrix renormalization group method for electron-phonon systems using local basis optimization. In our examples, we account for up to M ph =40 bare phonons per site by working with O(10) optimal phonon modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

First-principles predictions of temperature-dependent infrared dielectric function of polar materials by including four-phonon scattering and phonon frequency shift

Recently, first-principles calculations based on density functional theory have been widely used to predict the temperature-dependent infrared spectrum of polar materials, but the calculations are usually limited to the harmonic frequency (0 K) and three-phonon scattering damping for the zone-center infrared-active optical phonon modes, and fail to predict the high-temperature infrared optical properties of materials such as sapphire (α–Al 2 O 3 ), GaAs, TiO 2 , etc., due to the neglect of high-order phonon scattering damping and phonon frequency shift. In this work, we implemented first-principles calculations to predict the temperature-dependent infrared dielectric function of polar materials by including four-phonon scattering and phonon frequency shift. The temperature-dependent phonon damping by including three- and four-phonon scattering as well as the phonon frequency shift by including cubic and quartic anharmonicity and the thermal expansion effect are calculated based on anharmonic lattice dynamics method. The infrared dielectric function of α–Al 2 O 3 is parameterized, and then the temperature-dependent infrared optical reflectance is determined. We find that our predictions agree better with the experimental data than the previous density functional theory-based methods. Lastly, this work will help to effectively predict the thermal radiative properties of polar materials at elevated temperature, which is generally difficult to measure, and will enable predictive design of new materials for radiative applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Ptychographic atomic electron tomography: Towards three-dimensional imaging of individual light atoms in materials

Through numerical simulations, we demonstrate the combination of ptychography and atomic electron tomography as an effective method for low dose imaging of individual low-Z atoms in three dimensions. After generating noisy diffraction patterns with multislice simulations of an aberration-corrected scanning transmission electron microscope through a 5-nm zinc-oxide nanoparticle, we have achieved three-dimensional (3D) imaging of individual zinc and oxygen atoms and their defects by performing tomography on ptychographic projections. The methodology has also been simulated in 2D materials, resolving individual sulfur atoms in vertical WS 2 /WSe 2 van der Waals heterostructure with a low total electron dose where annular-dark-field images fail to resolve. Overall, we envision that the development of this method could be instrumental in studying the precise 3D atomic structures of radiation sensitive systems and low-Z atomic structures such as 2D heterostructures, catalysts, functional oxides, and glasses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2006

Polarimeter Arrays for Cosmic Microwave Background Measurements

We discuss general system architectures and specific work towards precision measurements of Cosmic Microwave Background (CMB) polarization. The CMB and its polarization carry fundamental information on the origin, structure, and evolution of the universe. Detecting the imprint of primordial gravitational radiation on the faint polarization of the CMB will be difficult. The two primary challenges will be achieving both the required sensitivity and precise control over systematic errors. At anisotropy levels possibly as small as a few nanokelvin, the gravity-wave signal is faint compared to the fundamental sensitivity limit imposed by photon arrival statistics, and one must make simultaneous measurements with large numbers, hundreds to thousands, of independent background-limited direct detectors. Highly integrated focal plane architectures, and multiplexing of detector outputs, will be essential. Because the detectors, optics, and even the CMB itself are brighter than the faint gravity-wave signal by six to nine orders of magnitude, even a tiny leakage of polarized light reflected or diffracted from warm objects could overwhelm the primordial signal. Advanced methods of modulating only the polarized component of the incident radiation will play an essential role in measurements of CMB polarization. One promising general polarimeter concept that is under investigation by a number of institutions is to first use planar antennas to separate millimeter-wave radiation collected by a lens or horn into two polarization channels. Then the signals can be fed to a pair of direct detectors through a planar circuit consisting of superconducting niobium microstrip transmission lines, hybrid couplers, band-pass filters, and phase modulators to measure the Stokes parameters of the incoming radiation.

Stevenson, Thomas↗
DOE OSTI2024

Evolution of Superconducting-Transition Temperature with Superfluid Density and Conductivity in Pressurized Cuprate Superconductors

What factors fundamentally determine the value of superconducting transition temperature T c in high temperature superconductors has been the subject of intense debate. Following the establishment of an empirical law known as Homes' law, there is a growing consensus in the community that the T c value of the cuprate superconductors is closely linked to the superfluid density (ρ s ) of its ground state and the conductivity (σ) of its normal state. However, all the data supporting this empirical law (ρ s = AσT c ) have been obtained from the ambient-pressure superconductors. In this study, we present the first high-pressure results about the connection of the quantities of ρ s and σ with T c , through the studies on the Bi 1.74 Pb 0.38 Sr 1.88 CuO 6+δ and Bi 2 Sr 2 CaCu 2 O 8+δ , in which the value of their high-pressure resistivity (ρ = 1/σ) is achieved by adopting our newly established method, while the quantity of ρs is extracted using Homes' law. In conclusion, we highlight that the T c values are strongly linked to the joint response factors of magnetic field and electric field, i.e., ρ s and σ, respectively, implying that the physics determining T c is governed by the intrinsic electromagnetic fields of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Quasi-Fermi liquid behavior in a one-dimensional system of interacting spinless fermions

We present numerical evidence for a paradigm in one-dimensional interacting fermion systems, whose phenomenology has traits of both Luttinger liquids and Fermi liquids. This state, dubbed a quasi-Fermi liquid, possesses a discontinuity in its fermion occupation number at the Fermi momentum. The excitation spectrum presents particlelike quasiparticles and absence of holelike quasiparticles, giving rise instead to edge singularities. Such a state is realized in a one-dimensional spinless fermion lattice Hamiltonian by fine-tuning the interactions to a regime where they become irrelevant in the renormalization group sense. We show, using uniform infinite matrix products states and finite-entanglement scaling analysis, that the system ground state is characterized by a Luttinger parameter K = 1 and a discontinuous jump in the fermion occupation number. We support the characterization with calculations of the spectral function that show a particle-hole asymmetry reflected in the existence of well-defined Landau quasiparticles above the Fermi level and edge singularities without the associated quasiparticles below. Furthermore, these results indicate that the quasi-Fermi liquid paradigm can be realized beyond the low-energy perturbative realm.

1-dimensional systems↗
DOE OSTI2024

Structural and mechanical properties of monolayer amorphous carbon and boron nitride

Amorphous materials exhibit various characteristics that are not featured by crystals and can sometimes be tuned by their degree of disorder (DOD). Here, we report results on the mechanical properties of monolayer amorphous carbon (MAC) and monolayer amorphous boron nitride (maBN) with different DOD. The pertinent structures are obtained by kinetic-Monte-Carlo (kMC) simulations using machine-learning potentials (MLP) with density-functional-theory (DFT)-level accuracy. An intuitive order parameter, namely the areal fraction F x occupied by crystallites within the continuous random network, is proposed to describe the DOD. We find that F x captures the essence of the DOD: Samples with the same F x but different sizes and arrangements of crystallites, obtained using two distinct kMC procedures, have virtually identical radial distributions functions as well as bond-length and bond-angle distributions. Furthermore, by simulating the fracture process with molecular dynamics, we found that the mechanical responses of MAC and maBN before fracture are mainly determined by F x and are insensitive to the sizes and specific arrangements and to some extent the numbers and area distributions of the crystallites. The behavior of cracks in the two materials is analyzed and found to mainly propagate in meandering paths in the CRN region and to be influenced by crystallites in distinct ways that toughen the material. Furthermore, the present results reveal the relation between structure and mechanical properties in amorphous monolayers and may provide a universal toughening strategy for 2D materials.

2-dimensional systems↗
DOE OSTI2023

Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo

Here, we survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with quantum Monte Carlo forces and energies. Besides the HCP and C2/c–24 phases, we find two new stable phases both with molecular centers in the Fmmm–4 structure, separated by a molecular orientation transition with temperature. The high temperature isotropic Fmmm–4 phase has a reentrant melting line with a maximum at higher temperature (1450 K at 150 GPa) than previously estimated and crosses the liquid-liquid transition line around 1200 K and 200 GPa.

08 HYDROGEN↗
DOE OSTI2023

A Method to Probe the Interfaces in La2−xSrxCuO4-LaSrAlO4-La2−xSrxCuO4 Trilayer Junctions

C-axis trilayer cuprate Josephson junctions are essential for basic science and digital circuit applications of high-temperature superconductors. We present a method for probing the interface perfection in La2−xSrxCuO4 (LSCO)-LaSrAlO4 (LSAO)-La2−xSrxCuO4 trilayer junctions. A series of LSCO-LSAO superlattices with atomically smooth surfaces and sharp interfaces were grown by the atomic-layer-by-layer molecular beam epitaxy (ALL-MBE) technique. We have systematically varied the thickness of LSCO and LSAO layers with monolayer precision. By studying the mutual inductance and electrical transport in these superlattices, we detect the non-superconducting (“dead”) layers at the interfaces and quantify their thicknesses. Our results indicate that two optimally doped LSCO monolayers just above and below the one monolayer LSAO barrier are no longer superconducting, rendering the actual barrier thickness of five monolayers. Next, we have shown that introducing a protective highly-overdoped LSCO layer reduces the thickness of dead layers by one or two monolayers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2005

Switched-Reluctance Cryogenic Motor Tested and Upgraded

Pollution-free flight is one of NASA s goals for the 21st century. One method of approaching that goal is to use hydrogen-fueled aircraft that use fuel cells or turbogenerators to produce electric power to drive electric motors that turn the aircraft s propulsive fans or propellers. Hydrogen fuel would likely be carried as a liquid, stored in tanks at hydrogen s boiling point of 20.5 K (-422.5 F). The liquid hydrogen could provide essentially free refrigeration to cool electric motor windings before being used as fuel. Either superconductivity or the low resistance of pure copper or aluminum in liquid hydrogen could be applied to greatly increase electric current density and motor power density.

Brown, Gerald V.↗
DOE OSTI2023

Exploration of Potential Superconducting Multi-Mode Cavity Architectures for Quantum Computing

This thesis describes the investigation of superconducting multi-mode cavity architecture for superconducting transmon-based quantum computing. The dissertation highlights useful features of radio-frequency cavities used for quantum computing, with a brief discussion on the advantages of superconducting cavities. In the subsequent section, the concept of transmon is introduced and the mechanism of coupling with a cavity is analyzed. Once the foundations of the topic are laid down, the thesis focuses on optimizing a multi-mode superconducting rf cavity design originally developed for high-energy physics applications. Such section articulates in two main parts, the first part concerning the "bare" cavity remake via finite-elements eigenmode simulations using a computer-aided design software called CST Studio Suite®. In the second part, a transmon qubit is physically inserted into the modified cavity to assess the qubit-cavity coupling of the new design. In evaluating said coupling, two distinct analysis methods are used, namely the black-box quantization method and the energy participation ratio method, both implemented using Ansys® High-Frequency Electromagnetic-Field Simulator, or HFSS™. Results from the two evaluations, compared together, show that the optimized design meets the requisites to be used for quantum computing purposes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Mapping valence electron distributions with multipole density formalism using 4D-STEM

Recent advancement in aberration correction and detector technology opened a door to various applications using 4D-STEM, which yields a diffraction pattern for each scanning position within a crystal unit-cell in scanning transmission electron microscopy (STEM) and generates incredible amounts of data in momentum space. Currently 4D-STEM analysis relies on the center-of-mass of the diffraction patterns in electric field and charge density mapping. It only derives the total projected charge density and is limited to phase objects, e.g. extremely thin samples. Here, we propose a new analytical method to accurately map aspherical valence electron distributions with atom-centered multipolar functions formalism using the whole 4D-STEM dataset. We demonstrate that, with the full dynamical calculations for various sample thicknesses, the method is sensitive not only to the miniscule charge transfer, but also to the atomic site symmetry and aspherical electron orbitals. The process of the refinement is much more robust and reliable than quantitative convergent beam electron diffraction.

4D-STEM↗
DOE OSTI2022

Advances in actinide thin films: synthesis, properties, and future directions

Actinide-based compounds exhibit unique physics due to the presence of 5f electrons, and serve in many cases as important technological materials. Targeted thin film synthesis of actinide materials has been successful in generating high-purity specimens in which to study individual physical phenomena. These films have enabled the study of the unique electron configuration, strong mass renormalization, and nuclear decay in actinide metals and compounds. The growth of these films, as well as their thermophysical, magnetic, and topological properties, have been studied in a range of chemistries, albeit far fewer than most classes of thin film systems. This relative scarcity is the result of limited source material availability and safety constraints associated with the handling of radioactive materials. Here, we review recent work on the synthesis and characterization of actinide-based thin films in detail, describing both synthesis methods and modeling techniques for these materials. Further, we review reports on pyrometallurgical, solution-based, and vapor deposition methods. We highlight the current state-of-the-art in order to construct a path forward to higher quality actinide thin films and heterostructure devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Machine learning approach for vibronically renormalized electronic band structures

Here, we present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the nonperturbative frozen phonon formulation in which stochastic Monte Carlo algorithm is employed to sample configurations of nuclei in a supercell at finite temperatures based on a first-principles phonon model. A deep-learning neural network is trained to accurately predict physical properties associated with sampled phonon configurations, thus bypassing the time-consuming ab initio calculations. To incorporate the point-group symmetry of the electronic system into the ML model, group-theoretical methods are used to develop a symmetry-invariant descriptor for phonon configurations in the supercell. We apply our ML approach to compute the temperature dependent electronic energy gap of silicon based on density functional theory (DFT). We show that, with less than a hundred DFT calculations for training the neural network model, an order of magnitude larger number of sampling can be achieved for the computation of the vibrational thermal expectation values. Our work highlights the promising potential of ML techniques for finite temperature first-principles electronic structure methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗