Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “atomic physics”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

HfZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-zirconium (Hf-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Sum of oscillator-strength moments and asymptotic behaviour of thermally induced broadening and shift of energy levels of Rydberg atom circular states

Based on the rules for summing oscillator-strength moments, we derive analytical expressions for environmentally (thermally) induced energy-level shifts and broadenings of circular Rydberg states with maximum orbital (l) and magnetic (m) quantum numbers, l = |m| = n – 1. The formulae for the energy of interaction with blackbody radiation are presented in the form of series expansion in even powers of the small parameter η = Z{sup 2}/(n{sup 3}k{sub B}T) ≪ 1 in the region of high temperatures T and principal quantum numbers n (Z is the charge of the residual ion). The expression for the thermally induced width contains a negative temperature-independent term coinciding in absolute value with the spontaneous width, so that the temperature-independent term is absent in the expression for the sum of the spontaneous and thermally induced widths. A similar expansion in powers of η for the thermally induced shift also contains a temperature-independent term proportional to 1/n{sup 6}. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Laser spectroscopy of indium Rydberg atom bunches by electric field ionization

This work reports on the application of a novel electric field-ionization setup for high-resolution laser spectroscopy measurements on bunched fast atomic beams in a collinear geometry. In combination with multi-step resonant excitation to Rydberg states using pulsed lasers, the field ionization technique demonstrates increased sensitivity for isotope separation and measurement of atomic parameters over previous non-resonant laser ionization methods. The setup was tested at the Collinear Resonance Ionization Spectroscopy experiment at ISOLDE-CERN to perform high-resolution measurements of transitions in the indium atom from the 5s 2 5d 2 D 5/2 and 5s 2 5d 2 D 3/2 states to 5s 2 np 2 P and 5s 2 nf 2 F Rydberg states, up to a principal quantum number of n=72 . The extracted Rydberg level energies were used to re-evaluate the ionization potential of the indium atom to be 46,670.107(4)cm -1 . The nuclear magnetic dipole and nuclear electric quadrupole hyperfine structure constants and level isotope shifts of the 5s 2 5d 2 D 5/2 and 5s 2 5d 2 D 3/2 states were determined for 113,115 In. The results are compared to calculations using relativistic coupled-cluster theory. A good agreement is found with the ionization potential and isotope shifts, while disagreement of hyperfine structure constants indicates an increased importance of electron correlations in these excited atomic states. With the aim of further increasing the detection sensitivity for measurements on exotic isotopes, a systematic study of the field-ionization arrangement implemented in the work was performed at the same time and an improved design was simulated and is presented. The improved design offers increased background suppression independent of the distance from field ionization to ion detection.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Structural trends in atomic nuclei from laser spectroscopy of tin

Tin is the chemical element with the largest number of stable isotopes. Its complete proton shell, comparable with the closed electron shells in the chemically inert noble gases, is not a mere precursor to extended stability; since the protons carry the nuclear charge, their spatial arrangement also drives the nuclear electromagnetism. We report high-precision measurements of the electromagnetic moments and isomeric differences in charge radii between the lowest 1/2 + , 3/2 + , and 11/2 - states in 117–131 Sn, obtained by collinear laser spectroscopy. Supported by state-of-the-art atomic-structure calculations, the data accurately show a considerable attenuation of the quadrupole moments in the closed-shell tin isotopes relative to those of cadmium, with two protons less. Linear and quadratic mass-dependent trends are observed. While microscopic density functional theory explains the global behaviour of the measured quantities, interpretation of the local patterns demands higher-fidelity modelling.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2001

Noise in state of the art clocks and their impact for fundamental physics

In this paper a review of the use of advanced atomic clocks in testing the fundamental physical laws will be presented. Noise sources of clocks will be discussed, together with an outline their characterization based on current models. The paper will conclude with a discussion of recent attempts to reduce the fundamental, as well as technical noise in atomic clocks.

noise state-of-the-art clocks fundamental physics↗
NASA NTRS2000

Chandra and XMM-Newton: Atomic Data Needs For X-ray Astronomy

With the launches of the Chandra X-ray Observatory and XM M-Newton, high resolution X-ray spectra of cosmic sources are broadening our understanding of the physical conditions, such as temperature, density, Ionization state, and elemental abundances. X-ray emitting astrophysical plasmas can be generally classified by their dominant ionization mechanism, either collisional ionization or X-ray photoionization. The atomic data needs are significantly different for these two cases; however, for both cases it is important that we identify robust and accurate diagnostics and that we verify completeness of the broadband models. We discuss the status of tile atomic data currently used in atomic databases for X-ray astronomy, in view of theoretical and experimental atomic physics considerations. We will also discuss the application of these models to new astrophysical data.

Brickhouse, Nancy↗
DOE OSTI2022

ORNL_AISD_NiNb

This dataset describes the nickel-niobium solid solution binary alloy, where the two constituent elements nickel (Ni) and niobium (Nb) are randomly placed on an underlying crystal lattice. This dataset for nickel-niobium (Ni-Nb) alloys available includes the formation energy and bulk modulus for each crystal structure. Each atomic sample has a disordered phase which is obtained starting from an initial regular crystal structure of type body-centered cubic (BCC), face-centered cubic (FCC), or hexagonal compact packed (HCP). The geometry optimization ensures that all the alloy samples reached the equilibrium with negative formation energy. We perform geometry optimizations using the LAMMPS simulation package [1], a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. We utilized the embedded atom model (EAM) potential for Ni and Nb developed in a previous study [2]. The potential could describe behaviors of the liquid and solid phases of Ni-Nb alloy. The structural factors and angular distributions of three atoms are well-matched with X-ray and ab initio-based molecular dynamics data. We prepared the three different crystals with different initial lattice parameters (3.52 Ã… for FCC, 3.32 Ã… for BCC, and 3.5 Ã… for HCP). We performed energy minimization in two steps. Firstly, we minimized the structures with an isotropic unit cell to minimize the side effects from our arbitrary lattice parameters for all other compositions. Then, we applied geometry optimization with a triclinic (non-orthogonal) unit cell to fully minimize the stress components to calculate the elastic constants. In this procedure, we chose 10,000 as the maximum number of allowable steps aimed at obtaining fully relaxed atomic geometries. The dataset consists of three sets of crystal structures. The first set contains 46,086 irregular crystal structures, each of them with 54 atoms, obtained through optimization starting from a regular BCC crystal structure. The second set contains 24,543 irregular crystal structures, each of them with 32 atoms, obtained through optimization starting from a regular FCC crystal structure. The third set contains 39,303 irregular crystal structures, each of them with 48 atoms, obtained through optimization starting from a regular HCP crystal structure. The atomic configurations within each set span the possible compositional range. The three sets have been unified in a global dataset, which is extremely heterogeneous in terms of crystal structures, lattice volumes, and atomic configurations. Organization of files inside the dataset: the dataset contains three subdirectories called • BCC_opt • FCC_opt • HCP_opt based on the type of initial regular structure used to start the geometry optimization. Inside each of these folders, every atomic structure is identified by a string “A_B_Câ€, where A denotes the number of Nb in the system, B denotes index of structure with a given Nb number, and C denotes the total number of structures generated with a given Nb number. For each optimized crystal structure identified by the unique string of characters “A_B_Câ€, three files are provided: • A_B_C_opt.xyz: The optimized geometries in xyz format • A_B_C_opt.cfg: The optimized geometries in cfg format. It includes cell information and atomic energy, and forces calculated from LAMMPS. • A_B_C.elastic: Raw data of 21 elastic constants from LAMMPS output. • A_B_C.bulk: Calculated upper and lower bounds of bulk modulus and averaged one based on Voigt-Reuss-Hill approach from *.elastic. References: [1] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp. Phys. Comm., 271:108171, 2022. [2] Y Zhang, R Ashcraft, MI Mendelev, CZ Wang, and KF Kelton. Experimental and molecular dynamics simulation study of structure of liquid and amorphous ni62nb38 alloy. The Journal of chemical physics, 145(20):204505, 2016.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effect of an electric field on liquid helium scintillation produced by fast electrons

The dependence on applied electric field (0–40 kV/cm) of the scintillation light produced by fast electrons and α particles stopped in liquid helium in the temperature range of 0.44 K to 3.12 K is reported. For both types of particles, the reduction in the intensity of the scintillation signal due to the applied field exhibits an apparent temperature dependence. Using an approximate solution of the Debye-Smoluchowski equation, we show that the apparent temperature dependence for electrons can be explained by the time required for geminate pairs to recombine relative to the detector signal integration time. This finding indicates that the spatial distribution of secondary electrons with respect to their geminate partners possesses a heavy, non-Gaussian tail at larger separations and has a dependence on the energy of the primary ionization electron. Here, we discuss the potential application of this result to pulse shape analysis for particle detection and discrimination.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Nonlocal chiral anomaly and generalized parton distributions

We discuss the nonlocal generalization of the QCD chiral anomaly along the light cone and derive relations between twist-two, twist-three, and twist-four generalized parton distributions (GPDs) mediated by the anomaly. We further establish the connection to the “anomaly pole” in the GPD E ˜ recently identified in the perturbative calculation of the Compton scattering amplitudes, and demonstrate its cancellation at the GPD level. Our work helps elucidate the previously unexplored connection between GPDs, the chiral anomaly, and the mass generation of the η ′ meson. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Efficiency of using nitrogen trifluoride as an oxidiser in a supersonic continuous-wave chemical HF laser

We report the results of an experimental study of possible ways to increase the efficiency of using NF{sub 3} nitrogen trifluoride as an oxidiser in an atomic fluorine generator of a supersonic continuous-wave chemical HF laser with a flat nozzle block corresponding to the nozzle – nozzle reagent mixing scheme. As such ways, we consider increasing the residence time of reagents in the combustion chamber and rising temperature in the chemical reaction zone. Comparison of specific energy characteristics of an HF laser operating with the use of the studied (NF{sub 3}) and ‘basic’ (F{sub 2}) oxidisers shows that the replacement of molecular fluorine with nitrogen trifluoride during the burning with deuterium in the combustion chamber of an atomic fluorine generator with allowance for the proposed measures leads to a reduction in the specific laser energy output by no more than 23 % – 24 % at high burning completeness. (paper)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

High-Fidelity Two-Qubit Gates Using a Microelectromechanical-System-Based Beam Steering System for Individual Qubit Addressing

In a large scale trapped atomic ion quantum computer, high-fidelity two-qubit gates need to be extended over all qubits with individual control. We realize and characterize high-fidelity two-qubit gates in a system with up to four ions using radial modes. The ions are individually addressed by two tightly focused beams steered using microelectromechanical system mirrors. We deduce a gate fidelity of 99.49(7)% in a two-ion chain and 99.30(6)% in a four-ion chain by applying a sequence of up to 21 two-qubit gates and measuring the final state fidelity. Our team characterizes the residual errors and discuss methods to further improve the gate fidelity towards values that are compatible with fault-tolerant quantum computation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Scalable photonic integrated circuits for high-fidelity light control

Advances in laser technology have driven discoveries in atomic, molecular, and optical (AMO) physics and emerging applications, from quantum computers with cold atoms or ions, to quantum networks with solid-state color centers. This progress is motivating the development of a new generation of optical control systems that can manipulate the light field with high fidelity at wavelengths relevant for AMO applications. These systems are characterized by criteria: (C1) operation at a design wavelength of choice in the visible (VIS) or near-infrared (IR) spectrum, (C2) a scalable platform that can support large channel counts, (C3) high-intensity modulation extinction and (C4) repeatability compatible with low gate errors, and (C5) fast switching times. Here, we provide a pathway to address these challenges by introducing an atom control architecture based on VIS-IR photonic integrated circuit (PIC) technology. Based on a complementary metal–oxide–semiconductor fabrication process, this atom-control PIC (APIC) technology can meet system requirements (C1)–(C5). As a proof of concept, we demonstrate a 16-channel silicon-nitride-based APIC with (5.8±0.4)ns response times and >30dB extinction ratio at a wavelength of 780 nm.

Menssen, Adrian J.↗
DOE OSTI2020

Boson Fermion Nuclei Monograph Series: Monograph #6

Monographs 1 through 5 show that nuclei in the second and third periods of the periodic table of elements are made of components that are nuclei in the first period. This leads to descriptions of nuclear structures throughout the periodic table that account for many of the observed properties of nuclei and atoms. The boson fermion nucleus is significant in that it offers a unified explanation for many observables and predicts the creation of materials with extraordinary properties.

07 ISOTOPE AND RADIATION SOURCES↗
NASA NTRS1988

Atomic forces between noble gas atoms, alkali ions, and halogen ions for surface interactions

The components of the physical forces between noble gas atoms, alkali ions, and halogen ions are analyzed and a data base developed from analysis of the two-body potential data, the alkali-halide molecular data, and the noble gas crystal and salt crystal data. A satisfactory global fit to this molecular and crystal data is then reproduced by the model to within several percent. Surface potentials are evaluated for noble gas atoms on noble gas surfaces and salt crystal surfaces with surface tension neglected. Within this context, the noble gas surface potentials on noble gas and salt crystals are considered to be accurate to within several percent.

Wilson, J. W.↗
DOE OSTI2021

Asymmetric Blockade and Multiqubit Gates via Dipole-Dipole Interactions

Because of their strong and tunable interactions, Rydberg atoms can be used to realize fast two-qubit entangling gates. We propose a generalization of a generic two-qubit Rydberg-blockade gate to multiqubit Rydberg-blockade gates that involve both many control qubits and many target qubits simultaneously. This is achieved by using strong microwave fields to dress nearby Rydberg states, leading to asymmetric blockade in which control-target interactions are much stronger than control-control and target-target interactions. Further, the implementation of these multiqubit gates can drastically simplify both quantum algorithms and state preparation. To illustrate this, we show that a 25-atom Greenberger-Horne-Zeilinger state can be created using only three gates with an error of 5.8%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Boson Fermion Nucleus Polynuclear Structure: Monograph #11

The boson fermion nucleus (BFN) structure indicates the possibility of stable, nonradioactive polynuclear structures bound by the strong nuclear force. In the process of making polynuclear structures, BFN self-ordering on the nuclear level as a stable structure resembles the self-ordering of carbon atoms at the atomic level into buckminsterfullerene, graphene sheet, or graphene nanotubes. This natural assembly derives from the modulation of electron orbital collapse, which decreases coulomb repulsion between atoms and allows a natural reordering among nuclear structures by modulating the permeability of free space. Polynuclear material would be unearthly in tensile strength, thermal and electrical conductivity, and heat of disassociation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Studies of the weak interaction in atomic systems: towards measurements of atomic parity non-conservation in francium

Abstract Tests of the standard model of particle physics should be carried out over the widest possible range of energies. Here we present our plans and progress for an atomic parity non-conservation experiment using the heaviest alkali, francium ( Z = 87), which has no stable isotope. Low-energy tests of this kind have sensitivity complementary to higher energy searches, e.g. at the large hadron collider.

74 ATOMIC AND MOLECULAR PHYSICS↗