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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Radiation Tolerance of Nanoporous Gadolinium Titanate

Defect sinks play a crucial role in reducing radiation-induced damage accumulation, but their effectiveness varies. This study directly compares the efficacy of grain boundaries and pores (free surfaces) in gadolinium titanate (Gd 2 Ti 2 O 7 ) using in situ ion irradiation transmission electron microscopy (TEM). A unique sample configuration is developed, where each of the three distinct regions, each containing only one primary sink of interest, is in the same TEM lamella for simultaneous irradiation. Regular assessments of crystallinity in each region via nanobeam electron diffraction show that, at both room temperature and 600°C, free surface (pore) defect sinks are more effective than grain boundaries in capturing radiation-induced defects and delaying the onset of amorphization. These findings have significant implications for further microstructural engineering and the design of radiation-resistant microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Full configuration interaction simulations of exchange-coupled donors in silicon using multi-valley effective mass theory

Abstract Donor spins in silicon have achieved record values of coherence times and single-qubit gate fidelities. The next stage of development involves demonstrating high-fidelity two-qubit logic gates, where the most natural coupling is the exchange interaction. To aid the efficient design of scalable donor-based quantum processors, we model the two-electron wave function using a full configuration interaction method within a multi-valley effective mass theory. We exploit the high computational efficiency of our code to investigate the exchange interaction, valley population, and electron densities for two phosphorus donors in a wide range of lattice positions, orientations, and as a function of applied electric fields. The outcomes are visualized with interactive images where donor positions can be swept while watching the valley and orbital components evolve accordingly. Our results provide a physically intuitive and quantitatively accurate understanding of the placement and tuning criteria necessary to achieve high-fidelity two-qubit gates with donors in silicon.

Joecker, Benjamin (ORCID:0000000302635440)↗
DOE OSTI2020

Photoemission from hybrid states of Cl@C 60 before and after a stabilizing charge transfer

Photoionization calculations of the endofullerene molecule Cl@C 60 with an open-shell chlorine atom are performed in the linear response density functional theory based on a spherical jellium model of C 60 . Cross sections for atom–fullerene hybrid photoemission studied show the effects of the hybridization symmetry, the giant plasmon and the molecular cavity. Comparisons with the results of Ar@C 60 provide insights into the role of a shell-closing electron and its influence on the dynamics. The results for Cl@C 60 are further compared with those of a more stable configuration that results after a C 60 electron transfers to Cl forming Cl–@${{\text{C}}_{60}}^{+}$. This comparison reveals noticeable differences in the ionization properties of the antibonding hybrid state while the bonding hybrid remains nearly unaltered showing a magnification covering the entire giant plasmon energy range. Furthermore, these predictions should raise interest in probing the molecular configuration using photoelectron spectroscopy.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Catalytic Activity of an Ensemble of Sites for CO 2 Hydrogenation to Methanol on a ZrO 2 -on-Cu Inverse Catalyst

The significant increase in CO 2 emissions from heavy fossil fuel utilization has raised serious concerns, highlighting the need for effective methods to convert CO 2 into value-added chemicals. Here, in this work, we report a computational investigation on the catalytic activity of ZrO 2 -on-Cu inverse catalysts for CO 2 hydrogenation to methanol, considering highly dispersed ZrO 2 trimers on Cu (111). Such clusters present a large ensemble of formate-containing configurations, Zr 3 O n (OH) m (OCHO) l , making the evaluation of the catalytic activity very challenging. We found that the sites on the various catalyst configurations exhibit markedly different activities for formate hydrogenation, despite their similar free energy and composition. To understand these differences in reactivity, we examined the structural and electronic nature of the low free-energy catalyst configurations and identified that the energy of the lowest unoccupied orbital of the reacting formate, modified by its binding with the catalytic site, is a descriptor for the reaction energy of the formate hydrogenation step. From there, we screened an ensemble of catalyst structures using this descriptor to predict highly active metastable catalyst configurations and computed the reaction pathways and transition states for formate hydrogenation. From this investigation, we distinguished reactive from nonreactive sites and formate species on the ZrO 2 /Cu inverse catalyst based on structural and electronic features. We showed that rare metastable configurations control the activity. Additionally, an efficient method for examining the reactivity of a large number of coexisting catalyst structures was developed.

catalysts↗
NASA NTRS2004

Mitigation of High Altitude and Low Earth Orbit Radiation Effects on Microelectronics via Shielding or Error Detection and Correction Systems

The NASA Cooperative Agreement NAG4-210 was granted under the FY2000 Faculty Awards for Research (FAR) Program. The project was proposed to examine the effects of charged particles and neutrons on selected random access memory (RAM) technologies. The concept of the project was to add to the current knowledge of Single Event Effects (SEE) concerning RAM and explore the impact of selected forms of radiation on Error Detection and Correction Systems. The project was established as an extension of a previous FAR awarded to Prairie View A&M University (PVAMU), under the direction of Dr. Richard Wilkins as principal investigator. The NASA sponsored Center for Applied Radiation Research (CARR) at PVAMU developed an electronic test-bed to explore and quantify SEE on RAM from charged particles and neutrons. The test-bed was developed using 486DX microprocessor technology (PC-104) and a custom test board to mount RAM integrated circuits or other electronic devices. The test-bed had two configurations - a bench test version for laboratory experiments and a 400 Hz powered rack version for flight experiments. The objectives of this project were to: 1) Upgrade the Electronic Test-bed (ETB) to a Pentium configuration; 2) Accommodate more than only 8 Mbytes of RAM; 3) Explore Error Detection and Correction Systems for radiation effects; 4) Test modern RAM technologies in radiation environments.

Gupta, Kajal↗
NASA NTRS2013

A Cross-Track Cloud-Scanning Dual-Frequency Doppler (C2D2) Radar for the Proposed ACE Mission and Beyond

The National Resource Council’s Earth Science Decadal Survey” (NRCDS) has identified the Aerosol/Climate/Ecosystems (ACE) Mission as a priority mission for NASA Earth science. The NRC recommended the inclusion of "a cross-track scanning cloud radar with channels at 94 GHz and possibly 34 GHz for measurement of cloud droplet size, glaciation height, and cloud height". Several radar concepts have been proposed that meet some of the requirements of the proposed ACE mission but none have provided scanning capability at both 34 and 94 GHz due to the challenge of constructing scanning antennas at 94 GHz. In this paper, we will describe a radar design that leverages new developments in microwave monolithic integrated circuits (MMICs) and micro-machining to enable an electronically-scanned radar with both Ka-band (35 GHz) and W-band (94-GHz) channels. This system uses a dual-frequency linear active electronically-steered array (AESA) combined with a parabolic cylindrical reflector. This configuration provides a large aperture (3m x 5m) with electronic-steering but is much simpler than a two-dimension AESA of similar size. Still, the W-band frequency requires element spacing of approximately 2.5 mm, presenting significant challenges for signal routing and incorporation of MMICs. By combining (Gallium Nitride) GaN MMIC technology with micro-machined radiators and interconnects and silicon-germanium (SiGe) beamforming MMICs, we are able to meet all the performance and packaging requirements of the linear array feed and enable simultaneous scanning of Ka-band and W-band radars over swath of up to 100 km.

Aerosol/Climate/Ecosystems (ACE) Mission↗
DOE OSTI2021

Hybrid gausslet/Gaussian basis sets

We introduce hybrid gausslet/Gaussian basis sets, where a standard Gaussian basis is added to a gausslet basis in order to increase accuracy near the nuclei while keeping the spacing of the grid of gausslets relatively large. The Gaussians are orthogonalized to the gausslets, which are already orthonormal, and approximations are introduced to maintain the diagonal property of the two electron part of the Hamiltonian so that it continues to scale as the second power of the number of basis functions rather than the fourth. We introduce several corrections to the Hamiltonian designed to enforce certain exact properties, such as the values of certain two-electron integrals. We also introduce a simple universal energy correction that compensates for the incompleteness of the basis stemming from the electron–electron cusps based on the measured double occupancy of each basis function. We perform a number of Hartree Fock and full configuration interaction (full-CI) test calculations on two electron systems and Hartree Fock on a ten-atom hydrogen chain to benchmark these techniques. The inclusion of the cusp correction allows us to obtain complete basis set full-CI results for the two electron cases at the level of several micro-Hartrees, and we see similar apparent accuracy for Hartree Fock on the ten-atom hydrogen chain.

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

Effect of Composition and Local Environment on CO 2 Adsorption on Nickel and Magnesium Oxide Solid Solutions

CO 2 adsorption energies on the (100) surfaces of a nickel oxide doped with Mg, magnesium oxide doped with Ni, and their 50:50 solid solution were calculated using density functional theory. The composition and atomic arrangement of the adsorption site was varied to understand how the local environment affects CO 2 adsorption and the basicity of the surfaces at the atomic level. The dispersive and electronic contributions to the adsorption energies were quantified, and the results indicate that the variation of the adsorption energy with adsorption site configuration and metal composition is dominated by electronic interactions. Interestingly, for magnesium oxide doped with nickel, a single substitution can create stronger CO 2 binding sites, which implies stronger basic sites, even though nickel oxide is less basic than magnesium oxide. The effect of double substitution at the binding site can be reasonably approximated by summing the effects of single substitutions. Furthermore, this work provides guidance for the preparation of metal oxides with tailored Lewis basicity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

The Role of Defect Geometry in Localized Emission from Monolayer Tungsten Dichalcogenides

In two-dimensional transition metal dichalcogenides such as tungsten diselenide (WSe 2 ), single photon emission has been broadly attributed to exciton localization from atomic point defects, yet the precise microscopic origins are unclear. This work introduces an empirically grounded computational framework that explains the origins of facile single photon emission in WSe 2 . High-resolution microscopy identifies native defect geometries in monolayer WSe 2 lattices from which the model is built. Here, the qualitative effects of chalcogen type, defect geometry, and mechanical strain on the electronic structure are individually assessed using density functional theory, and a specific divacancy configuration emerges as the candidate for localized single-electron transitions that match observed spectral energies. Spectroscopy and photon correlation measurements further validate this model, establishing a self-consistent link between defect geometry, electronic structure, and quantum emission.

defect emission↗
NASA NTRS1986

3s-3p laser gain and X-ray line ratios for the carbon isoelectronic sequence

Calculations have been conducted for the 46 levels belonging to six different configurations in the C I isoatomic sequence, for atomic numbers 18, 22, 26, 30, 34, and 36, with electron densities in the 10 to the 15th to 10 to the 22nd/cu cm range. The 2s2 2p 3p levels' large populations are due to the large electron collisional monopole excitation rates from the ground configuration, as well as to the small radiative decay rates to the ground configuration; this leads to population inversions for transitions of the 3s-3p type. Attention is given to the density-dependence of X-ray line ratios, which represent a promising diagnostic for electron density.

Feldman, U.↗
DOE OSTI2020

Quantum computation solves a half-century-old enigma: Elusive vibrational states of magnesium dimer found

The high-lying vibrational states of the magnesium dimer (Mg 2 ), which has been recognized as an important system in studies of ultracold and collisional phenomena, have eluded experimental characterization for half a century. Until now, only the first 14 vibrational states of Mg 2 have been experimentally resolved, although it has been suggested that the ground-state potential may support five additional levels. Here, we present highly accurate ab initio potential energy curves based on state-of-the-art coupled-cluster and full configuration interaction computations for the ground and excited electronic states involved in the experimental investigations of Mg 2 . Our ground-state potential unambiguously confirms the existence of 19 vibrational levels, with ~1 cm -1 root mean square deviation between the calculated rovibrational term values and the available experimental and experimentally derived data. Our computations reproduce the latest laser-induced fluorescence spectrum and provide guidance for the experimental detection of the previously unresolved vibrational levels.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Evaluating the gradients of localized diabatic state energies and couplings at minimum cost

We calculate the gradients of Boys diabatic state energies and couplings when the electronic vector space is generated by configuration interaction singles. Our approach follows the Lagrangian approach of Paz and Glover (rather than direct differentiation of the adiabatic-to-diabatic approaches that have been published previously). The result is that we achieve a dramatic increase in savings over previous approaches, and the present approach should be immediately useful to scientists focused on electronic relaxation, especially chemists studying electron transfer who wish to go beyond the Condon approximation. Here, a future extension to time-dependent density functional theory in the Tamm–Dancoff approximation is clear.

Chemical physics↗
DOE OSTI2021

Molecular dopants: Tools to control the electronic structure of metal halide perovskite interfaces

In the standard configurations of metal halide perovskite solar cell, the active layer, or absorber, follows a p-i-n or n-i-p electronic structure that is designed to enhance the separation and extraction of photo-induced charge carriers. The control of the Fermi level position across the film, between electron and hole transport layers, is therefore of paramount importance. Direct localized doping in metal halide perovskites being still elusive, the design of n-i-p and p-i-n structures has so far relied predominantly on surface and interface doping of the perovskite as well as on the control of the work function of the substrate and transport layers on which, or between which, the absorber is being placed. We provide here a short review of that work, emphasizing the fundamental studies of electronic structure performed on systems modified with organic molecular dopants. The review starts with a justification for the effectiveness of interface doping, based on the ability to move the Fermi level across the gap of the perovskite. We then review work done on the deposition of molecular oxidants and reductants on perovskite surfaces, including the mitigation of the surface states, and the impact of these dopants on energy level alignment with substrate and charge transport layers. The second part of the review focuses on the use of molecular dopants to either modify the work function of electron or hole transport layers to establish the boundary conditions for a p-i-n or n-i-p structure, or to enhance the conductivity of these layers in order to facilitate charge carrier extraction. Final considerations are also given on recent work on bulk doping of the perovskite layer with molecular dopants.

14 SOLAR ENERGY↗
NASA NTRS1995

NASA wide electronic publishing system: Electronic printing and duplicating. Stage 3 evaluation report

The report is presented in four sections: The Introduction describes the duplicating configuration under evaluation and the Background contains a chronological description of the evaluation segmented by phases 1 and 2. This section includes the evaluation schedule, printing and duplicating requirements, storage and communication requirements, electronic publishing system configuration, existing processes and proposed processes, billing rates, costs and productivity analysis, and the return on investment based upon the data gathered to date. The third section contains the phase 1 comparative cost and productivity analysis. This analysis demonstrated that LaRC should proceed with a 90-day evaluation of the DocuTech and follow with a phase 2 cycle to actually demonstrate that the proposed system would meet the needs of LaRC's printing and duplicating requirements, benchmark results, cost comparisons, benchmark observations, and recommendations. These are documented after the recommendations.

Tuey, Richard C.↗
DOE OSTI2020

Ab Initio Study of Stability, Local Order, and Phase Diagram For a Series of bcc-based Transition Metal Alloys

In this work, a parameter-free electronic structure approach is applied to the study of stability and chemical order in the 15 substitutional body-centered cubic (bcc)-based alloys made of the six transition metals of groups 5 (V, Nb, Ta) and 6 (Cr, Mo, W) of the periodic table. The method is based on a Green’s function description of the electronic structure of the random alloys. Configurational order is treated within the generalized perturbation method, and temperature effects are examined with a generalized mean-field approach. In contrast to the results summarized in the assessed phase diagrams, stability and ordering trends are predicted in a broad range of alloy composition for at least seven alloys, and explanation is found in their electronic structure properties. Short-range order results, thermodynamics analysis, and bcc-based phase diagrams are also presented.

36 MATERIALS SCIENCE↗
NASA NTRS2018

Application of PoF Based Virtual Qualification Methods for Reliability Assessment of Mission Critical PCBs

Reliability is the ability of a product to perform the function for which it was intended for a specified period of time (or cycles) for a given set of life cycle conditions. In today's compressed mission development cycles where designing, building and testing the physical models has to occur in a matter of months not years, Projects don't have the luxury of iteratively building and testing those models. Physics of failure (PoF) is an engineering-based approach to reliability that begins with an understanding of materials, processes, physical interactions, degradation and failure mechanisms, as well as identifying failure models. The PoF approach uses modeling and simulation to qualify a design and manufacturing process, with the ultimate intent of eliminating failures early in the design process by addressing the root cause. The physics-of-failure analysis proactively incorporates reliability into the design process by establishing a scientific basis for evaluating new materials, structures and technologies. Virtual physics-of-failure modeling allows engineers to determine if new technological node can be added to an existing system. This presentation will illustrate an application of a PoF based tool during the initial phases of a printed circuit board assembly development and how the NASA GSFC team was able to dynamically study the effects of electronics parts and printed circuit board material configuration changes under simulated thermal and vibrational stresses.

Physics of Failure↗
NASA NTRS1976

Plasma research in electric propulsion at Colorado State University

The effect of electron bombardment ion thruster magnetic field configurations on the uniformity of the plasma density and the ion beam current density are discussed. The optimum configuration is a right circular cylinder which has significant fields at its outer radii and one end but is nearly field free within the cylinder and at the extraction grid end. The production and loss of the doubly charged ions which effect sputtering damage within thrusters are modeled and the model is verified for the mercury propellant case. Electron bombardment of singly charged ions is found to be the dominant double ion production mechanism. The low density plasma (approx. one million elec/cubic centimeter which exists in the region outside of the beam of thrust producing ions which are drawn from the discharge chamber is discussed. This plasma is modeled by assuming the ions contained in it are generated by a charge exchange process in the ion beam itself. The theoretical predictions of this model are shown to agree with experimental measurements.

Wilbur, P. J.↗
DOE OSTI2022

Electronic structure of superconducting nickelates probed by resonant photoemission spectroscopy

We report the discovery of infinite-layer nickelate superconductors has spurred enormous interest. While the Ni 1+ cations possess nominally the same 3d 9 configuration as Cu 2+ in cuprates, the electronic structure variances remain elusive. Here, we present a soft X-ray photoemission spectroscopy study on parent and doped infinite-layer Pr-nickelate thin films with a doped perovskite reference. By identifying the Ni character with resonant photoemission and comparison with density functional theory + U (on-site Coulomb repulsion energy) calculations, we estimate U ~5 eV, smaller than the charge transfer energy Δ ~8 eV, confirming the Mott-Hubbard electronic structure in contrast to charge-transfer cuprates. Near the Fermi level (E F ), we observe a signature of occupied rare-earth states in the parent compound, which is consistent with a self-doping picture. Our results demonstrate a correlation between the superconducting transition temperature and the oxygen 2p hybridization near E F when comparing hole-doped nickelates and cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗