Structure of di- and trivalent metals.
Structures of divalent and trivalent metals in terms of pseudopotentials and second order perturbation theory
ELECTRONIC STRUCTURE↗
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Results for “electronic structure theory”
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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Microelectronics research on silicon-silicon oxide structures and interfaces third quarterly report, 1 dec. 1964 - 28 feb. 1965
Electron microscopy calculations in minimum and maximum capacitance theories for silicon-silicon oxide structures and interfaces
SILICON OXIDE↗
Heavy ion track-structure calculations for radial dose in arbitrary materials
The delta-ray theory of track structure is compared with experimental data for the radial dose from heavy ion irradiation. The effects of electron transmission and the angular dependence of secondary electron ejection are included in the calculations. Several empirical formulas for electron range and energy are compared in a wide variety of materials in order to extend the application of the track-structure theory. The model of Rudd for the secondary electron-spectrum in proton collisions, which is based on a modified classical kinematics binary encounter model at high energies and a molecular promotion model at low energies, is employed. For heavier projectiles, the secondary electron spectrum is found by scaling the effective charge. Radial dose calculations for carbon, water, silicon, and gold are discussed. The theoretical data agreed well with the experimental data.
Cucinotta, Francis A.↗
Theoretical and experimental investigations of superconductivity. Amorphous semiconductors, superconductivity and magnetism
The research activities from 1 March 1963 to 28 February 1973 are summarized. Major lectures are listed along with publications on superconductivity, superfluidity, electronic structures and Fermi surfaces of metals, optical spectra of solids, electronic structure of insulators and semiconductors, theory of magnetic metals, physics of surfaces, structures of metals, and molecular physics.
Cohen, M. H.↗
Sulfur at nickel-alumina interfaces - Molecular orbital theory
Previous studies on Al-Ni alloys containing sulfur as an impurity suggest that, when S is in the interface between a metal and an oxide scale, it weakens the chemical bonding between them. This paper investigates factors responsible for this effect, using a molecular orbital theory to predict sulfur structures and electronic properties on the Ni-Al2O3 interface. It is shown that, in absence of S, the basal plane of Al2O3 will bind strongly through the Al(3+) cation surface to Ni (111). When segregated S impurity is present on the Ni surface, there are too few interfacial AlS bonds to effect good adhesion, leading to an inhibition of the oxide scale adhesion in NiCrAl alloys.
Hong, S. Y.↗
Bonding and Microstructural Stability in Ni55Ti45 Studied by Experimental and Theoretical Methods
Spiral orbit tribometry friction tests performed on Ni-rich Ni55Ti45 titanium ball bearings indicate that this alloy is a promising candidate for future aerospace bearing applications. Microstructural characterization of the bearing specimens was performed using transmission electron microscopy and energy dispersive spectroscopy, with NiTi, Ni4Ti3, Ni3Ti, and Ni2Ti4Ox phases identified within the microstructure of the alloy. Density functional theory was applied to predict the electronic structure of the NixTiy phases, including the band structure and site projected density of states. Ultraviolet photoemission spectroscopy was used to verify the density of states results from the density functional theory calculations, with good agreement observed between experiment and theory.
Stott, Amanda C.↗
Resolving the Strange Behavior of Extraterrestrial Potassium in the Upper Atmosphere
It has been known since the 1960s that the layers of Na and K atoms, which occur between 80 and 105km in the Earth's atmosphere as a result of meteoric ablation, exhibit completely different seasonal behavior. In the extratropics Na varies annually, with a pronounced wintertime maximum and summertime minimum. However, K varies semiannually with a small summertime maximum and minima at the equinoxes. This contrasting behavior has never been satisfactorily explained. Here we use a combination of electronic structure and chemical kinetic rate theory to determine two key differences in the chemistries of K and Na. First, the neutralization of K+ ions is only favored at low temperatures during summer. Second, cycling between K and its major neutral reservoir KHCO3 is essentially temperature independent. A whole atmosphere model incorporating this new chemistry, together with a meteor input function, now correctly predicts the seasonal behavior of the K layer.
Earth atmosphere↗
Silicon Chemistry in the Mesosphere and Lower Thermosphere
Silicon is one of the most abundant elements in cosmic dust, and meteoric ablation injects a significant amount of Si into the atmosphere above 80 km. In this study, a new model for silicon chemistry in the mesosphere lower thermosphere is described, based on recent laboratory kinetic studies of Si, SiO,SiO2, and S(exp +). Electronic structure calculations and statistical rate theory are used to show that the likely fate of SiO2 is a two-step hydration to silicic acid (Si(OH)4), which then polymerizes with metal oxides and hydroxides to form meteoric smoke particles. This chemistry is then incorporated into a whole atmosphere chemistry-climate model. The vertical profiles of Si+ and the Si(exp +)Fe(exp +) ratio are shown to be in good agreement with rocket-borne mass spectrometric measurements between 90 and 110 km. Si(exp +) has consistently been observed to be the major meteoric ion around 110 km; this implies that the relative injection rate of Si from meteoric ablation, compared to metals such as Fe and Mg, is significantly larger than expected based on the irrelative chondritic abundances. Finally, the global abundances of SiO and Si(OH)4 show clear evidence of the seasonal meteoric input function, which is much less pronounced in the case of other meteoric species.
Plane, John M. C.↗
Theory of the thermal conductivity of metals with crystal structure defects
Electron thermal conductivity of non-ideal metals, taking into account arbitrary change and amplitude of electron scattering on ions and phonon spectra deformation by impurities
Yermolayev, A. M.↗
Interconversion of diborane(4) isomers
Highly correlated electronic structure computations using many-body perturbation theory and coupled-cluster gradient techniques are used to study the reaction pathway that links the two forms (C2u and D2d) of diborane(4). The results obtained indicate that a low-energy pathway exists for interconversion of the two low-lying isomers of diborane(4). The proposed mechanism consists of a single concerted but nonsynchronous rotation of the BH2 groups. The pathway first follows an idealized reaction coordinate which preserves C2 symmetry, but then bifurcates at a branch point, leading to two equivalent transition states which lack nontrivial elements of symmetry.
Stanton, John F.↗
Contributions to the Fourth Solar Wind Conference
Recent results in interplanetary physics are examined. These include observations of shock waves and post-shock magnetic fields made by Voyager 1, 2; observations of the electron temperature as a function of distance between 1.36 AU and 2.25 AU; and observations of the structure of sector boundaries observed by Helios 1. A theory of electron energy transport in the collisionless solar wind is presented, and compared with observations. Alfven waves and Alvenic fluctuations in the solar wind are also discussed.
Acuna, M. H.↗
Characteristics of the inverted-V event
An attempt is made to determine the origin of the inverted-V precipitating electrons and mechanisms that could create the inverted-V structure. The energy and pitch angle structures are compared with predictions from several theories that have been proposed to explain the origin of inverted-V events. Data from the AE-D satellite indicate that the origin of the inverted-V precipitating electrons is in the magnetosphere, the most probable regions being the plasma sheet and the neutral sheet. The energy and pitch angle distributions show that electrons are trapped between the mirror points and the electric field potential. The observations suggest that field-aligned precipitating electrons have been heated, probably when they were accelerated by the parallel electric field. Qualitatively, the detailed structures of the inverted-V events favor the theory of anomalous resistivity.
Lin, C. S.↗
Computational Study of Field Initiated Surface Reactions for Synthesis of Diamond and Silicon
This project involves using quantum chemistry to simulate surface chemical reactions in the presence of an electric field for nanofabrication of diamond and silicon. A field delivered by a scanning tunneling microscope (STM) to a nanometer scale region of a surface affects chemical reaction potential energy surfaces (PES) to direct atomic scale surface modification to fabricate sub-nanometer structures. Our original hypothesis is that the applied voltage polarizes the charge distribution of the valence electrons and that these distorted molecular orbitals can be manipulated with the STM so as to change the relative stabilities of the electronic configurations over the reaction coordinates and thus the topology of the PES and reaction kinetics. Our objective is to investigate the effect of applied bias on surface reactions and the extent to which STM delivered fields can be used to direct surface chemical reactions on an atomic scale on diamond and silicon. To analyze the fundamentals of field induced chemistry and to investigate the application of this technique for the fabrication of nanostructures, we have employed methods capable of accurately describing molecular electronic structure. The methods we employ are density functional theory (DFT) quantum chemical (QC) methods. To determine the effect of applied bias on surface reactions we have calculated the QC PESs in various applied external fields for various reaction steps for depositing or etching diamond and silicon. We have chosen reactions which are thought to play a role in etching and the chemical vapor deposition growth of Si and diamond. The PESs of the elementary reaction steps involved are then calculated under the applied fields, which we vary in magnitude and configuration. We pay special attention to the change in the reaction barriers, and transition state locations, and search for low energy reaction channels which were inaccessible without the applied bias.
Musgrave, Charles Bruce↗
Ab initio characterization of ClOOH - Implications for atmospheric chemistry
The equilibrium structure, dipole moment, harmonic vibrational frequencies, and infrared intensities of ClOOH are determined using the CCSD(T) (singles and doubles coupled-cluster theory plus a perturbational estimate of the effects of connected triple excitations) electronic structure method in conjunction with a TZ2P (triple xi plus double polarization) basis set. The heat of formation of CIOOH is determined (using two different isodesmic reactions) to be +1.5 +/- 1 kcal/mol at 0 K or +0.2 +/- 1 kcal/mol at 298.15 K. Using the computed heat of formation, we examined the stability of ClOOH with respect to the ClO + OH, ClOO + H, and HOO + Cl dissociation limits. Since ClOOH is found to be quite stable, it is argued that the chemistry of ClOOH should be included in any accurate modeling of the stratosphere.
Lee, Timothy J.↗
The Structure of the Electron Outflow Jet in Collisionless Magnetic Reconnection
Particle-in-cell simulations and analytic theory are applied to the study of the electron outflow jet in collisionless magnetic reconnection. In these jets, which have also been identified in spacecraft observations, electron flow speeds in thin layers exceed the ExB drift, suggesting that electrons are unmagnetized. In this study, we find the surprising result that the electron flow jets can be explained by a combination of EjcB drifts and of diamagnetic effects, through the combination of the gradients of particle pressure and of the magnetic field. In a suitably rotated coordinate system, the electron motion is readily decomposed into ExB drift and the motion to support the required current density, consistent with electron gyrotropy. This process appears to be nondissipative.
Hesse, Michael↗
Type 3 solar radio bursts
Using low frequency satellite observations, a direct comparison of the different theories is possible of the structure of the interplanetary medium. Measurements were made by satellite electron detectors in the same region of the interplanetary media where rapid drift type 3 solar radio bursts are generated. Results show, on the basis of this comparison, the general inadequacies of current type 3 burst theories and indicate a needed emphasis on formulating a new theory that is consistent with the low frequency observations. Representative observations from the RAE satellite are shown. The brightness temperature, which is a measure of the energy flux, versus frequency was plotted. Two events, a large burst and a large storm are also shown, each recorded at frequencies of 2.8 MHz and 700 KHz. High frequency curves obtained from ground-based observations are given.
Evans, L. G.↗
Model of coupling discharges into spacecraft structures
The calculated results of a semiempirical model for electron-caused electromagnetic pulse (ECEMP) are compared to the experimental data for three spacecraft geometries. The appropriateness of certain model assumptions which have been employed in the absence of a microscopic theory for dielectric breakdown and associated electron blowoff is discussed. Results are limited to the exterior response of spacecraft structures, although neither the model nor the experiments were limited to the outside problem. Rationales for model assumptions are provided.
Woods, A. J.↗
Efficient Implementation for Unitary Coupled Cluster State Preparation for Near-Term Quantum Computers
Unitary coupled cluster theory (UCC) is a common wave function ansatz for quantum simulation of molecular electronic structure using the variational quantum eigenvalue solver (VQE). Even for small molecules using a double-ζ basis, the number of variational parameters required to minimize the electronic energy (i.e., optimize the circuit) is large and beyond the reach of current quantum computers. For example, a circuit simulating C2 using the UCCSD ansatz and the cc-pVDZ basis set with frozen-core will require over 10,000 variational parameters and a Hilbert space of over 10^8 determinants. To make progress on simulating such molecular systems on near-term quantum computers, we explore how much of the optimization can be approximately prepared with classical simulation while reducing the number of optimization steps performed on a quantum device. Recently, Chen, Cheng, and Freericks [J. Chem. Theory Comput. 2021, 17, 841-847] presented an algorithm for the factorized form of the UCC ansatz that allows for efficient UCC optimizations on classical hardware. We flip the algorithm around and use it to prepare approximate quantum circuits for systems that require a large number of qubits to represent. We will present results from our implementation and discuss strategies for incorporating this implementation for algorithms involving near-term quantum computers.
J Wayne Mullinax↗