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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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Potential of Attosecond Coherent Diffractive Imaging

Attosecond science has been transforming our understanding of electron dynamics in atoms, molecules, and solids. However, to date almost all of the attoscience experiments have been based on spectroscopic measurements because attosecond pulses have intrinsically very broad spectra due to the uncertainty principle and are incompatible with conventional imaging systems. In this paper we report an important advance towards achieving attosecond coherent diffractive imaging. Using simulated attosecond pulses, we simultaneously reconstruct the spectrum, 17 probes, and 17 spectral images of extended objects from a set of ptychographic diffraction patterns. We further confirm the principle and feasibility of this method by successfully performing a ptychographic coherent diffractive imaging experiment using a light-emitting diode with a broad spectrum. We believe this work clears the way to an unexplored domain of attosecond imaging science, which could have a far-reaching impact across different disciplines.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Emergent Ergodicity at the Transition between Many-Body Localized Phases

Strongly disordered systems in the many-body localized (MBL) phase can exhibit ground state order in highly excited eigenstates. The interplay between localization, symmetry, and topology has led to the characterization of a broad landscape of MBL phases ranging from spin glasses and time crystals to symmetry protected topological phases. Understanding the nature of phase transitions between these different forms of eigenstate order remains an essential open question. In this work, we conjecture that no direct transition between distinct MBL orders can occur in one dimension; rather, an ergodic phase always intervenes. Motivated by recent advances in Rydberg-atom-based quantum simulation, we propose an experimental protocol where the intervening ergodic phase can be diagnosed via the dynamics of local observables.

1-dimensional spin chains↗
DOE OSTI2022

Localization and Criticality in Antiblockaded Two-Dimensional Rydberg Atom Arrays

Controllable Rydberg atom arrays have provided new insights into fundamental properties of quantum matter both in and out of equilibrium. In this work, we study the effect of experimentally relevant positional disorder on Rydberg atoms trapped in a 2D square lattice under antiblockade (facilitation) conditions. We show that the facilitation conditions lead the connectivity graph of a particular subspace of the full Hilbert space to form a 2D Lieb lattice, which features a singular flat band. Remarkably, we find three distinct regimes as the disorder strength is varied: a critical regime, a delocalized but nonergodic regime, and a regime with a disorder-induced flat band. The critical regime’s existence depends crucially upon the singular flat band in our model, and is absent in any 1D array or ladder system. We propose to use quench dynamics to probe the three different regimes experimentally.

2-dimensional systems↗
DOE OSTI2023

Probing the nonexponential decay regime in open quantum systems

The most important law of radioactivity is that of the exponential decay. In the realm of quantum mechanics, however, this decay law is neither rigorous nor fundamental. The deviations from the exponential decay have been observed experimentally at the early stage of a decay process, but there is little evidence for non-exponential behavior at long times. Yet such long-term non-exponentiality is expected theoretically to probe the non-resonant background components of the initial wave function which preserve the structural interference and the memory of how the state was created. In this paper, we propose new observables that can be used for experimental investigations of the post-exponential decay regime, including the decay of threshold resonances, particle correlations in three-body decays, and interference between near-lying resonances. While the specific examples presented in this work pertain to atomic nuclei, the properties of non-exponential decay are generic, i.e., they apply to other many-body open quantum systems, such as hadrons, atoms, molecules, and nanostructures.

6 ≤ A ≤ 19↗
DOE OSTI2025

Multiscale Physics of Atomic Nuclei from First Principles

Atomic nuclei exhibit multiple energy scales ranging from hundreds of MeV in binding energies to fractions of an MeV for low-lying collective excitations. As the limits of nuclear binding are approached near the neutron and proton drip lines, traditional shell structure starts to melt with an onset of deformation and an emergence of coexisting shapes. It is a long-standing challenge to describe this multiscale physics starting from nuclear forces with roots in quantum chromodynamics. Here, we achieve this within a unified and nonperturbative quantum many-body framework that captures both short- and long-range correlations starting from modern nucleon-nucleon and three-nucleon forces from chiral effective field theory. The short-range (dynamic) correlations which account for the bulk of the binding energy are included within a symmetry-breaking framework, while long-range (static) correlations (and fine details about the collective structure) are included by employing symmetry projection techniques. Our calculations accurately reproduce—within theoretical error bars—available experimental data for low-lying collective states and the electromagnetic quadrupole transitions in 20−30 Ne. In addition, we reveal coexisting spherical and deformed shapes in 30 Ne, which indicates the breakdown of the magic neutron number 𝑁 = 20 as the key nucleus 28 O is approached, and we predict that the drip line nuclei 32,34 Ne are strongly deformed and collective. By developing reduced-order models for symmetry-projected states, we perform a global sensitivity analysis and find that the subleading singlet 𝑆-wave contact and a pion-nucleon coupling strongly impact nuclear deformation in chiral effective field theory. The techniques developed in this work clarify how microscopic nuclear forces generate the multiscale physics of nuclei spanning collective phenomena as well as short-range correlations and allow one to capture emergent and dynamical phenomena in finite fermion systems such as atom clusters, molecules, and atomic nuclei.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Kohn-Sham Solver (KSSOLV) v2.0

KSSOLV is a MATLAB toolbox for solving Kohn-Sham density functional theory based electronic structure eigenvalue problems. It uses an object oriented features of MATLAB to represent atom, molecules, wavefunctions and Hamiltonians and their operations. It is designed to make it easier for users to prototype and test new algorithms for solving the Kohn-Sham problem. KSSOLV2.0 contains significant improvement over the original KSSOLV described in a paper published in ACM Transaction on Mathematical Software (attached). In addition to performing ground state calculation for small molecules, it can also perform geometry optimization for both molecules and solids. It uses standard pseudopotentials and implements local density approximation, generalized gradient approximation and hybrid functionals. Future releases will also include time-dependent DFT and post DFT calculations such as the GW quasi-particle energy calculation and Bethe-Salpeter equation solver for optical absorption.

Yang, Chao↗
DOE OSTI2022

QMCPACK v3.15.0

QMCPACK is an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support.

Kent, Paul R. C. [Oak Ridge National Laboratory] (↗
DOE OSTI2020

Nucleation, growth, and superlattice formation of nanocrystals observed in liquid cell transmission electron microscopy

This work reviews the advancements and prospects of liquid cell transmission electron microscopy (TEM) imaging and analysis methods in understanding the nucleation, growth, etching, and assembly dynamics of nanocrystals. The bonding of atoms into nanoscale crystallites produces materials with nonadditive properties unique to their size and geometry. The recent application of in situ liquid cell TEM to nanocrystal development has initiated a paradigm shift, (1) from trial-and-error synthesis to a mechanistic understanding of the “synthetic reactions” responsible for the emergence of crystallites from a disordered soup of reactive species (e.g., ions, atoms, molecules) and shape-defined growth or etching; and (2) from post-processing characterization of the nanocrystals’ superlattice assemblies to in situ imaging and mapping of the fundamental interactions and energy landscape governing their collective phase behaviors. Imaging nanocrystal formation and assembly processes on the single-particle level in solution immediately impacts many existing fields, including materials science, nanochemistry, colloidal science, biology, environmental science, electrochemistry, mineralization, soft condensed-matter physics, and device fabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Metals and Quantum Materials with Spin-orbit Interactions by Quantum Monte Carlo methods

The key goals of this project were as follows: 1) Analysis and benchmarks of electron correlation effects recovered in the fixed-node approximation that is inherent to quantum Monte Carlo (QMC) method as applied to metallic states; 2) development of new algorithms for electron spin-degrees of freedom to be treated as explicit quantum variables; 3) designing electronic structure QMC algorithm for efficient evaluation of spin-orbit effects in systems with heavy atoms; 4) adapting the algorithm to complex wave functions and developing corresponding fixed-phase approximation; 5) design and testing of algorithm for valence-only non-local spin-orbit operators; 6) analysis of fixed-node vs fixed-phase errors and their comparisons. The key accomplishments: i) We carried out a systematic study of Li systems by the fixed-node diffusion Monte Carlo method. This involved Li atom, molecule, cluster and solid calculated by the full range of QMC methods including fixed-node QMC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Synthesis and characterization of properties of (Tb1/3Mo2/3)2AlC polycrystalline

When molecules, atoms, or ions are grouped in a highly ordered microscopic structure to form a crystal lattice that stretches in all directions, the result is a solid material known as a crystal or crystalline solid. They are arranged in a highly ordered microscopic structure to form a crystal lattice. The smallest group of particles in material that constitutes this repeating pattern is unit cell of the structure. The unit cell is a repeating unit formed by the vectors spanning the points of a lattice.

Bretana, Alex↗
NASA NTRS1972

Equation of state and phase diagram of dense hydrogen

The equation of state of hydrogen was calculated for specific volumes ranging from 0.01 to 0.0001 cm3/mole and for temperatures ranging from 200 to 1 million K. Three phases are considered: the molecular solid, the metallic solid and the fluid. Chemical equilibrium between molecules, atoms, ions and electrons is considered in calculating the properties of the fluid phase. Transitions between the three phases will be discussed. The triple point, where the three phases coexist, is calculated to occur at 2.3 Mbar and 1679 K. At higher temperatures and pressures, the molecular solid is unstable.

Kerley, G. I.↗
NASA NTRS1976

Scattering of high-velocity He and Ar beams by methane, silane, and germane

Fast He and Ar beams have been scattered by room-temperature CH4, SiH4, and GeH4 to obtain average atom-molecule potentials for He-CH4, He-SiH4, He-GeH4, Ar-CH4, and Ar-GeH4. Somewhat unexpectedly, the potential for He-GeH4 was intermediate between He-CH4 and He-SiH4; this apparent discrepancy, however, correlates with the bond polarities. The potential for Ar-CH4 can be satisfactorily predicted from that for He-CH4 by means of simple potential models and combination rules. The analogous prediction for Ar-GeH4 is unsatisfactory; reasons for the discrepancy are discussed.

Amdur, I.↗
NASA NTRS1976

High-resolution threshold photoelectron spectroscopy by electron attachment

A new technique for measuring high-resolution threshold photoelectron spectra of atoms, molecules, and radicals is described. It involves photoionization of a gaseous species, attachment of the threshold, or nearly zero electron to some trapping molecule (here SF6 or CFCl3), and mass detection of the attachment product (SF6/-/ or Cl/-/ respectively). This technique of threshold photoelectron spectroscopy by electron attachment was used to measure the spectra of argon and xenon at 11 meV (FWHM) resolution, and was also applied to CFCl3.

Ajello, J. M.↗
NASA NTRS1979

A model for nitrogen chemisorption in ion thrusters

A theoretical model describing the formation of nitrogen species subject to chemisorption on ion thruster discharge chamber surfaces is presented. Molecules, atoms, atomic ions and molecular ions are identified as the important species in the analysis. Current densities of the atomic and molecular ions predicted by the model are compared to current densities measured in the beam of a SERT II thruster. The predicted and measured values of these two current densities are shown to agree within about + or - 100%. The mechanisms involved in the erosion of a surface subjected to simultaneous nitrogen chemisorption and sputter erosion by high energy ions are also discussed.

Wilbur, P. J.↗
NASA NTRS1982

Optogalvanic wavelength calibration for laser monitoring of reactive atmospheric species

Laser-based techniques have been successfully employed for monitoring atmospheric species of importance to stratospheric ozone chemistry or tropospheric air quality control. When spectroscopic methods using tunable lasers are used, a simultaneously recorded reference spectrum is required for wavelength calibration. For stable species this is readily achieved by incorporating into the sensing instrument a reference cell containing the species to be monitored. However, when the species of interest is short-lived, this approach is unsuitable. It is proposed that wavelength calibration for short-lived species may be achieved by generating the species of interest in an electrical or RF discharge and using optogalvanic detection as a simple, sensitive, and reliable means of recording calibration spectra. The wide applicability of this method is emphasized. Ultraviolet, visible, or infrared lasers, either CW or pulsed, may be used in aircraft, balloon, or shuttle experiments for sensing atoms, molecules, radicals, or ions.

Webster, C. R.↗
NASA NTRS1984

Particle erosion mechanisms and mass redistribution in Saturn's rings

A variety of physical processes can erode the surfaces of planetary ring particles. According to current estimates, the most efficient of these over the bulk of Saturn's rings is hypervelocity impact by 100 microns to one centimeter radius meteoroids. The atoms, molecules, and fragments ejected from ring particles by erosion arc across the rings along elliptical orbits to produce a tenuous halo of solid ejecta and an extensive gaseous atmosphere. Continuous exchange of ejecta between different ring regions can lead to net radial transport of mass and angular momentum. The equations governing this ballistic transport process are presented and discussed. Both numerical and analytic studies of idealized ring systems illustrate that ballistic transport can cause significant mass redistribution in the rings, especially near regions of high density contrast, such as the inner edges of the A and B rings. Ejecta exchanges can also alter local particle sizes and compositions and may produce pulverized regoliths at least several centimeters deep. The meteoroid erosion rate is so high that significant global torques and mass loss are possible on times shorter than a solar system life time.

Durisen, R. H.↗
NASA NTRS1984

Transport effects due to particle erosion mechanisms

Various processes can erode the surfaces of planetary ring particles. Recent estimates for Saturn's rings suggest that a centimeter-thick surface layer could be eroded from an isolated ring particle in less than 1000 yr by meteoroid impacts alone. The atoms, molecules, and chips ejected from ring particles by erosion will arc across the rings along elliptical orbits. For moderate ring optical depths, ejecta will be absorbed or inelastically scattered upon reintersecting the ring plane. Continuous exchange of ejecta between different ring regions can lead to net radial transport of mass and angular momentum, to changes in particle sizes, and to the buildup of chip regoliths several centimeters deep on the surfaces of ring particles. Because most of the erosional ejecta are not lost but merely exchanged over short distances, the net erosion rate of the surfaces of these ring particles will be much less than that estimated for an isolated particle. Numerical solutions for time-dependent ballistic transport under various assumptions suggest pile-up and spillover effects especially near regions of preexisting high optical depth contrast, such as the inner edges of A and B rings. Global redistribution could be significant over billions of years. Other features in planetary ring systems may be influenced by ballistic transport.

Durisen, R. H.↗