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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Atomic data of tungsten for current and future uses in fusion and plasma science

Atomic physics has played an important role throughout the history of experimental plasma physics. For example, accurate knowledge of atomic properties has been crucial for understanding the plasma energy balance and for diagnostic development. With the shift in magnetic fusion research toward high-temperature burning plasmas like those expected to be produced in the ITER tokamak, the atomic physics of tungsten has become important. Tungsten will be a constituent of ITER plasmas because of its use as a plasma-facing material able to withstand high heat loads with lower tritium retention than other possible materials. Already, ITER diagnostics are being developed based on using tungsten radiation. In particular, the ITER Core Imaging X-ray Spectrometer (CIXS), which is designed to measure the core ion temperature and bulk plasma motion, is being based on the x-ray emission of neonlike tungsten ions (W{sup 64+}). In addition, tungsten emission will at ITER be measured by extreme ultraviolet (EUV) and optical spectrometers to determine its concentration in the plasma and to assess power loss and tungsten sputtering rates. On present-day tokamaks tungsten measurements are therefore being performed in preparation of ITER. Tungsten has very complex spectra and most are still unknown. The WOLFRAM project at Livermore aims to produce data for tungsten in various spectral bands: Lshell x-ray emission for CIXS development, soft x-ray and EUV M- and N-shell tungsten emission for understanding the edge radiation from ITER plasmas as well as from contemporary tokamaks, and O-shell emission for developing spectral diagnostics of the ITER divertor.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Note: High-speed Z tip scanner with screw cantilever holding mechanism for atomic-resolution atomic force microscopy in liquid

High-speed atomic force microscopy has attracted much attention due to its unique capability of visualizing nanoscale dynamic processes at a solid/liquid interface. However, its usability and resolution have yet to be improved. As one of the solutions for this issue, here we present a design of a high-speed Z-tip scanner with screw holding mechanism. We perform detailed comparison between designs with different actuator size and screw arrangement by finite element analysis. Based on the design giving the best performance, we have developed a Z tip scanner and measured its performance. The measured frequency response of the scanner shows a flat response up to ∼10 kHz. This high frequency response allows us to achieve wideband tip-sample distance regulation. We demonstrate the applicability of the scanner to high-speed atomic-resolution imaging by visualizing atomic-scale calcite crystal dissolution process in water at 2 s/frame.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

On the interplay between relaxation, defect formation, and atomic Sn distribution in Ge{sub (1−x)}Sn{sub (x)} unraveled with atom probe tomography

Ge{sub (1−x)}Sn{sub (x)} has received a lot of interest for opto-electronic applications and for strain engineering in advanced complementary-metal-oxide-semiconductor technology, because it enables engineering of the band gap and inducing strain in the alloy. To target a reliable technology for mass application in microelectronic devices, the physical problem to be addressed is to unravel the complex relationship between strain relaxation (as induced by the growth of large layer thicknesses or a thermal anneal) and defect formation, and/or stable Sn-cluster formation. In this paper, we study the onset of Sn-cluster formation and its link to strain relaxation using Atom Probe Tomography (APT). To this end, we also propose a modification of the core-linkage [Stephenson et al., Microsc. Microanal. 13, 448 (2007)] cluster analysis method, to overcome the challenges of limited detection efficiency and lateral resolution of APT, and the quantitative assessment for very small clusters (<40 atoms) embedded in a random distribution of Sn-atoms. We concluded that the main relaxation mechanism for these layers is defect generation (misfit dislocations, threading dislocations, etc.), irrespective of the cause (thickness of layer or thermal anneal) of relaxation and is independent of the cluster formation. The low thermodynamic solubility limit of Sn in Ge seems to be the driving force for Sn-cluster formation. Finally, we also discuss the spatial distribution of Sn in clusters and relate them to the theoretically predicted stable Sn clusters [Ventura et al., Phys. Rev. B 79, 155202 (2009)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units

We recently presented an algorithm for state-averaged complete active space self-consistent field (SA-CASSCF) orbital optimization that capitalizes on sparsity in the atomic orbital basis set to reduce the scaling of computational effort with respect to molecular size. Here, we extend those algorithms to calculate the analytic gradient and nonadiabatic coupling vectors for SA-CASSCF. Combining the low computational scaling with acceleration from graphical processing units allows us to perform SA-CASSCF geometry optimizations for molecules with more than 1000 atoms. The new approach will make minimal energy conical intersection searches and nonadiabatic dynamics routine for molecular systems with O(10{sup 2}) atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Artificial Atoms Can Do More Than Atoms: Deterministic Single Photon Subtraction from Arbitrary Light Fields

We study the interplay of photons interacting with an artificial atom in the presence of a controlled dephasing. Such artificial atoms consisting of several independent scatterers can exhibit remarkable properties superior to single atoms with a prominent example being a superatom based on Rydberg blockade. We demonstrate that the induced dephasing allows for the controlled absorption of a single photon from an arbitrary incoming probe field. This unique tool in photon-matter interaction opens a way for building novel quantum devices, and several potential applications such as a single photon transistor, high fidelity n-photon counters, or the creation of nonclassical states of light by photon subtraction are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Atomic-Site-Specific Surface Valence-Band Structure from X-Ray Standing-Wave Excited Photoemission

X-ray standing-wave (XSW) excited photoelectron emission was used to measure the site-specific valence band (VB) for ½ monolayer (ML) Pt grown on a SrTiO 3 (001) surface. The XSW induced modulations in the core level (CL), and VB photoemission from the surface and substrate atoms were monitored for three ℎ⁡kl substrate Bragg reflections. The XSW CL analysis shows the Pt to have a face-centered-cubic-like cube-on-cube epitaxy with the substrate. The XSW VB information compares well to a density functional theory calculated projected density of states from the surface and substrate atoms. Altogether, this Letter represents a novel method for determining the contribution to the density of states by valence electrons from specific atomic surface sites.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Determination of atomic vacancies in InAs/GaSb strained-layer superlattices by atomic strain

Determining vacancy in complex crystals or nanostructures represents an outstanding crystallographic problem that has a large impact on technology, especially for semiconductors, where vacancies introduce defect levels and modify the electronic structure. However, vacancy is hard to locate and its structure is difficult to probe experimentally. Reported here are atomic vacancies in the InAs/GaSb strained-layer superlattice (SLS) determined by atomic-resolution strain mapping at picometre precision. It is shown that cation and anion vacancies in the InAs/GaSb SLS give rise to local lattice relaxations, especially the nearest atoms, which can be detected using a statistical method and confirmed by simulation. The ability to map vacancy defect-induced strain and identify its location represents significant progress in the study of vacancy defects in compound semiconductors.

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

A Platform Technology for High-throughput Atomically Precise Manufacturing: Mechatronics at the Atomic Scale

The main objective of this project is to invent the necessary enabling technologies for high throughput atomically precise manufacturing (APM). APM is an emerging technology that refers to any manufacturing capability that enables fabrication of atomically precise structures, components, and devices under programmable control. APM will require positional assembly at the atomic and/or molecular scale, as well as at the nano and microscales using hierarchical assembly to create products ranging from nanoscale and quantum devices to macroscale systems and materials. This project builds on the expectation that commercial viability of APM will depend on a high level of parallelism to achieve the required throughput, a capability that currently does not exist. This project is the first attempt to address this key technological bottleneck.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2011

Reactions between chlorine atom and acetylene in solid para-hydrogen: Infrared spectrum of the 1-chloroethyl radical

We applied infrared matrix isolation spectroscopy to investigate the reactions between Cl atom and acetylene (C{sub 2}H{sub 2}) in a para-hydrogen (p-H{sub 2}) matrix at 3.2 K; Cl was produced via photodissociation at 365 nm of matrix-isolated Cl{sub 2} in situ. The 1-chloroethyl radical ({center_dot}CHClCH{sub 3}) and chloroethene (C{sub 2}H{sub 3}Cl) are identified as the main products of the reaction Cl + C{sub 2}H{sub 2} in solid p-H{sub 2}. IR absorption lines at 738.2, 1027.6, 1283.4, 1377.1, 1426.6, 1442.6, and 2861.2 cm{sup -1} are assigned to the 1-chloroethyl radical. For the reaction of Cl + C{sub 2}D{sub 2}, lines due to the {center_dot}CDClCH{sub 2}D radical and trans-CHDCDCl are observed; the former likely has a syn-conformation. These assignments are based on comparison of observed vibrational wavenumbers and {sup 13}C- and D-isotopic shifts with those predicted with the B3LYP/aug-cc-pVDZ and MP2/aug-cc-pVDZ methods. Our observation indicates that the primary addition product of Cl + C{sub 2}H{sub 2}, 2-chlorovinyl ({center_dot}CHCHCl) reacts readily with a neighboring p-H{sub 2} molecule to form {center_dot}CHClCH{sub 3} and C{sub 2}H{sub 3}Cl. Observation of {center_dot}CDClCH{sub 2}D and trans-CHDCDCl from Cl + C{sub 2}D{sub 2} further supports this conclusion. Although the reactivity of p-H{sub 2} appears to be a disadvantage for making highly reactive free radicals in solid p-H{sub 2}, the formation of 1-chloroethyl radical indicates that this secondary reaction might be advantageous in producing radicals that are difficult to prepare from simple photolysis or bimolecular reactions in situ.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

New Equations for Calculating Principal and Fine-Structure Atomic Spectra for Single and Multi-Electron Atoms

A set of equations are presented for calculating atomic principal spectral lines and fine-structure energy splits for single and multi-electron atoms. Calculated results are presented and compared to the National Institute of Science and Technology database demonstrating very good accuracy. The equations do not require fitted parameters. The only experimental parameter required is the Ionization energy for the electron of interest. The equations have comparable accuracy and broader applicability than the single electron Dirac equation. Three Appendices discuss the origin of the new equations and present calculated results. New insights into the special relativistic nature of the Dirac equation and its relationship to the new equations are presented.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

A method for site-specific and cryogenic specimen fabrication of liquid/solid interfaces for atom probe tomography

A site-specific, cryogenic, focused ion beam (FIB) method is presented for the preparation of atom probe tomography (APT) specimens from a frozen liquid/solid interface. As a practical example, the interface between water and a corroded boroaluminosilicate glass has been characterized by APT for the first time. The water/glass interface is preserved throughout specimen preparation by plunge freezing the corroding glass particles with the corrosion solution into slush nitrogen. Site-specific specimen preparation is enabled through a new approach to extract and mount a small volume of material using a cryogenically cooled FIB stage and micromanipulator. The prepared APT specimens are subsequently transferred from the FIB to APT under cryogenic and high-vacuum conditions using a novel FIB/APT transfer shuttle and home-built environmental transfer hub attached to the APT system. Particular focus is given to the technical methods for specimen fabrication under cryogenic conditions. Persistent challenges are discussed in addition to future opportunities for this new specimen preparation method.

cryogenic FIB, atom probe tomography (APT), corros↗
DOE OSTI2015

Probing cis-trans isomerization in the S{sub 1} state of C{sub 2}H{sub 2} via H-atom action and hot band-pumped IR-UV double resonance spectroscopies

We report novel experimental strategies that should prove instrumental in extending the vibrational and rotational assignments of the S{sub 1} state of acetylene, C{sub 2}H{sub 2}, in the region of the cis-trans isomerization barrier. At present, the assignments are essentially complete up to ∼500 cm{sup −1} below the barrier. Two difficulties arise when the assignments are continued to higher energies. One is that predissociation into C{sub 2}H + H sets in roughly 1100 cm{sup −1} below the barrier; the resulting quenching of laser-induced fluorescence (LIF) reduces its value for recording spectra in this region. The other difficulty is that tunneling through the barrier causes a staggering in the K-rotational structure of isomerizing vibrational levels. The assignment of these levels requires data for K values up to at least 3. Given the rotational selection rule K′ − ℓ{sup ′′} = ± 1, such data must be obtained via excited vibrational levels of the ground state with ℓ{sup ′′} > 0. In this paper, high resolution H-atom resonance-enhanced multiphoton ionization spectra are demonstrated to contain predissociated bands which are almost invisible in LIF spectra, while preliminary data using a hyperthermal pulsed nozzle show that ℓ{sup ′′} = 2 states can be selectively populated in a jet, giving access to K′ = 3 states in IR-UV double resonance.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets. The latter was carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons has been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. The final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV) and thus more reliable than the current experimental values of IP{sub 3} through IP{sub 6}.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Recent Developments in the General Atomic and Molecular Electronic Structure System

A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These features include fragmentation methods like the fragment molecular orbital, effective fragment potential and effective fragment molecular orbital methods, hybrid MPI/OpenMP approaches to Hartree-Fock and resolution of the identity second order perturbation theory. Many new coupled cluster theory methods have been implemented in GAMESS, as have multiple levels of density functional/tight binding theory. The role of accelerators, especially graphical processing units, is discussed in the context of the new features of LibCChem, as is the associated problem of power consumption as the power of computers increases dramatically. The process by which a complex program suite like GAMESS is maintained and developed is considered. Future developments are briefly summarized.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Ambient Synthesis of Single‐Atom Catalysts from Bulk Metal via Trapping of Atoms by Surface Dangling Bonds

Abstract Single‐atom catalysts (SACs) feature the maximum atom economy and superior performance for various catalysis fields, attracting tremendous attention in materials science. However, conventional synthesis of SACs involves high energy consumption at high temperature, complicated procedures, a massive waste of metal species, and poor yields, greatly impeding their development. Herein, a facile dangling bond trapping strategy to construct SACs under ambient conditions from easily accessible bulk metals (such as Fe, Co, Ni, and Cu) is presented. When mixing graphene oxide (GO) slurry with metal foam and drying in ambient conditions, the M 0 would transfer electrons to the dangling oxygen groups on GO, obtaining M δ+ (0 < δ < 3) species. Meanwhile, M δ+ coordinates with the surface oxygen dangling bonds of GO to form MO bonds. Subsequently, the metal atoms are pulled out of the metal foam by the MO bonds under the assistance of sonication to give M SAs/GO materials. This synthesis at room temperature from bulk metals provides a versatile platform for facile and low‐cost fabrication of SACs, crucial for their mass production and practical application in diverse industrial reactions.

Qu, Yunteng↗