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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Small Molecule Inhibitor-Modulated Al 2 O 3 Atomic Layer Deposition on Monolayer MoS 2 for Controlled Nucleation

The integration of ultrathin dielectrics on two-dimensional (2D) semiconductors is essential for advancing beyond-Si electronics. However, the intrinsic inertness of van der Waals 2D basal planes remains a primary bottleneck to achieving uniform dielectric nucleation and growth. Here, in this study, we introduce a small molecule inhibitor (SMI)-modulated thermal atomic layer deposition (ALD) strategy, exemplified by aluminum oxide (Al 2 O 3 ) ALD on monolayer molybdenum disulfide (1L MoS 2 ) with acetic acid (HAc) SMI. The ABC-type sequence comprises HAc inhibitor (A), trimethylaluminum (TMA) precursor (B), and deionized H 2 O coreactant (C). In situ quartz crystal microbalance (QCM) studies reveal robust HAc adsorption on Al 2 O 3 and suppression of subsequent oxide growth on HAc-passivated surfaces. When applied to 1L MoS 2 , this inhibitory pathway enables HAc to selectively passivate nascent Al 2 O 3 nuclei formed on the MoS 2 surface, limiting their three-dimensional (3D) island coarsening and redirecting precursor adsorption toward the uncovered basal plane. Consequently, nearly continuous ultrathin (∼1.5 nm) Al 2 O 3 films are achieved on 1L MoS 2 with markedly improved uniformity compared to standard Al 2 O 3 ALD using TMA and H 2 O, as validated by atomic force microscopy (AFM), cross-sectional scanning transmission electron microscopy (STEM), and energy-dispersive X-ray spectroscopy (EDS). Density functional theory (DFT) calculations further provide atomistic insight into HAc-modulated Al 2 O 3 nucleation, corroborating the energetic preference of HAc for Al 2 O 3 over MoS 2 and attenuated TMA adsorption on HAc-passivated surfaces. Spatially resolved Raman spectroscopy also confirms that the HAc-modulated process preserves the structural integrity of 1L MoS 2 , with only minimal strain and doping perturbations observed after dielectric deposition. This SMI-modulated approach offers a broadly applicable framework for controlling ALD nucleation across various inhibitors, ALD chemistries, and 2D materials, opening opportunities for reliable dielectric integration in next-generation nanoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ni Nanoparticles on CeO 2 (111): Energetics, Electron Transfer, and Structure by Ni Adsorption Calorimetry, Spectroscopies, and Density Functional Theory

The morphology, interfacial bonding energetics and charge transfer of Ni clusters and nanoparticles on slightly-reduced CeO 2-x (111) surfaces at 100 to 300 K have been studied using single crystal adsorption calorimetry (SCAC), low-energy ion scattering spectroscopy (LEIS), Xray photoelectron spectroscopy (XPS), low energy electron diffraction (LEED) and density functional theory (DFT). The initial heat of adsorption of Ni vapor decreased with the extent of pre-reduction (x) of the CeO 2-x (111), showing that stoichiometric ceria adsorbs Ni more strongly than oxygen vacancies. On CeO 1.95 (111) at 300 K, the heat dropped quickly with coverage in the first 0.1 ML, attributed to nucleation of Ni clusters on stoichiometric steps, followed by the Ni particles spreading onto less favorable terrace sites. At 100 K, the clusters nucleate on terraces due to slower diffusion. Adsorbed Ni monomers are in the +2 oxidation state, and they bind by ~45 kJ/mol more strongly to step sites than terraces. The measured heat of adsorption versus average particle size on terraces is favorably compared to DFT calculations. The Ce 3d XPS lineshape showed an increase in Ce 3+ /Ce 4+ ratio with Ni coverage, providing the number of electrons donated to the ceria per Ni atom. The charge transferred per Ni is initially large but strongly decreases with increasing cluster size for both experiments and DFT, and shows large differences between clusters at steps versus terraces. This charge is localized on the interfacial Ni and Ce atoms in their atomic layers closest to the interface. This knowledge is crucial to understanding the nature of the active sites on the surface of Ni-CeO 2 catalysts for which metal-oxide interactions play a very important role in the activation of O-H and C-H bonds. In conclusion, the changes in these interactions with Ni particle size (metal loading) and the extent of reduction of the ceria help to explain how previously reported catalytic activity and selectivity change with these same structural details.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1973

Chemical evolution of cosmic clouds

Reaction rate characteristics of interstellar matter were studied by the reaction of hydrogen cyanide and molecular hydrogen at about 1000 K at an HCN to H2 ratio of 1 to 100 to simulate the large excess of cosmic hydrogen. It was found that HCN decays with a half life of about 20 hours and that a large surface increases the reaction rate as a function of temperature. Reaction rates may be considerable increased by energetic processes that produce free radicals and ions.

Down, B. D.↗
NASA NTRS1977

Induced charging of shuttle orbiter by high electron-beam currents

Emission of high-current electron beams that was proposed for some Spacelab payloads required substantial return currents to the orbiter skin in order to neutralize the beam charge. Since the outer skin of the vehicle was covered with approximately 1200 sq m of thermal insulation which has the dielectric quality of air and an electrical conductivity that was estimated by NASA at 10 to the -9 power to 10 to the -10 power mhos/m, considerable transient charging and local potential differences were anticipated across the insulation. The theory for induced charging of spacecraft due to operation of electron guns was only developed for spherical metal vehicles and constant emission currents, which were not directly applicable to the orbiter situation. Field-aligned collection of electron return current from the ambient ionosphere at orbiter altitudes provides up to approximately 150 mA on the conducting surfaces and approximately 2.4 A on the dielectric thermal insulation. Local ionization of the neutral atmosphere by energetic electron bombardment or electrical breakdown may provide somewhat more return current.

Liemohn, H. B.↗
NASA NTRS1988

Heavy metal toxicity as a kill mechanism in impact caused mass extinctions

Heavy metals that are known to be toxic exist in carbonaceous chrondrites at abundances considerably in excess to that of the terrestrial crust. An impactor of relatively undifferentiated cosmic matter would inject into the terrestrial environment large quantities of toxic elements. The abundances of toxic metals found in the Allende CV carbonaceous chondrite and the ratio of meteoritic abundance to crustal abundance are: Cr, 3630 PPM, 30X; Co, 662 PPM, 23X; ni, 13300 PPm, 134X; se, 8.2 PPM, 164X; Os, 0.828 PPM, 166X. The resulting areal density for global dispersal of impactor derived heavy metals and their dilution with terrestrial ejecta are important factors in the determination of the significance of impactor heavy metal toxicity as a kill mechanism in impact caused mass extinctions. A 10 km-diameter asteroid having a density of 3 gram per cu cm would yield a global areal density of impact dispersed chondritic material of 3 kg per square meter. The present areal density of living matter on the terrestrial land surface is 1 kg per square meter. Dilution of impactor material with terrestrial ejecta is determined by energetics, with the mass of ejecta estimated to be in the range of 10 to 100 times that of the mass of the impactor. Because a pelagic impact would be the most likely case, the result would be a heavy metal rainout.

Wdowiak, T. J.↗
NASA NTRS2003

Magnetic Field Would Reduce Electron Backstreaming in Ion Thrusters

The imposition of a magnetic field has been proposed as a means of reducing the electron backstreaming problem in ion thrusters. Electron backstreaming refers to the backflow of electrons into the ion thruster. Backstreaming electrons are accelerated by the large potential difference that exists between the ion-thruster acceleration electrodes, which otherwise accelerates positive ions out of the engine to develop thrust. The energetic beam formed by the backstreaming electrons can damage the discharge cathode, as well as other discharge surfaces upstream of the acceleration electrodes. The electron-backstreaming condition occurs when the center potential of the ion accelerator grid is no longer sufficiently negative to prevent electron diffusion back into the ion thruster. This typically occurs over extended periods of operation as accelerator-grid apertures enlarge due to erosion. As a result, ion thrusters are required to operate at increasingly negative accelerator-grid voltages in order to prevent electron backstreaming. These larger negative voltages give rise to higher accelerator grid erosion rates, which in turn accelerates aperture enlargement. Electron backstreaming due to accelerator-gridhole enlargement has been identified as a failure mechanism that will limit ionthruster service lifetime. The proposed method would make it possible to not only reduce the electron backstreaming current at and below the backstreaming voltage limit, but also reduce the backstreaming voltage limit itself. This reduction in the voltage at which electron backstreaming occurs provides operating margin and thereby reduces the magnitude of negative voltage that must be placed on the accelerator grid. Such a reduction reduces accelerator- grid erosion rates. The basic idea behind the proposed method is to impose a spatially uniform magnetic field downstream of the accelerator electrode that is oriented transverse to the thruster axis. The magnetic field must be sufficiently strong to impede backstreaming electrons, but not so strong as to significantly perturb ion trajectories. An electromagnet or permanent magnetic circuit can be used to impose the transverse magnetic field downstream of the accelerator-grid electrode. For example, in the case of an accelerator grid containing straight, parallel rows of apertures, one can apply nearly uniform magnetic fields across all the apertures by the use of permanent magnets of alternating polarity connected to pole pieces laid out parallel to the rows, as shown in the left part of the figure. For low-temperature operation, the pole pieces can be replaced with bar magnets of alternating polarity. Alternatively, for the same accelerator grid, one could use an electromagnet in the form of current-carrying rods laid out parallel to the rows.

Foster, John E.↗
NASA NTRS2012

Exploring the Longwave Radiative Effects of Dust Aerosols

Dust aerosols not only affect air quality and visibility where they pose a significant health and safety risk, but they can also play a role in modulating the energy balance of the Earth-atmosphere system by directly interacting with local radiative fields. Consequently, dust aerosols can impact regional climate patterns such as changes in precipitation and the evolution of the hydrological cycle. Assessing the direct effect of dust aerosols at the solar wavelengths is fairly straightforward due in part to the relatively large signal-to-noise ratio in broadband irradiance measurements. The longwave (LW) impacts, on the other hand, are rather difficult to ascertain since the measured dust signal level (10 Wm-2) is on the same order as the instrumental uncertainties. Moreover, compared to the shortwave (SW), limited experimental data on the LW optical properties of dust makes it a difficult challenge for constraining the LW impacts. Owing to the strong absorption features found in many terrestrial minerals (e.g., silicates and clays), the LW effects, although much smaller in magnitude compared to the SW, can still have a sizeable impact on the energetics of the Earth-atmosphere system, which can potentially trigger changes in the heat and moisture surface budgets, and dynamics of the atmosphere. The current endeavor is an integral part of an on-going research study to perform detailed assessments of dust direct aerosol radiative effects (DARE) using comprehensive global datasets from NASA Goddards mobile ground-based facility (cf. http://smartlabs.gsfc.nasa.gov/) during previous field experiments near key dust source regions. Here we examine and compare the results from two of these studies: the 2006 NASA African Monsoon Multidisciplinary Activities and the 2008 Asian Monsoon Years. The former study focused on transported Saharan dust at Sal Island (16.73N, 22.93W), Cape Verde along the west coast of Africa while the latter focused on Asian dust at Zhangye China (39.082N, 100.276E), a semi-arid region between the Taklimakan and Gobi deserts. NASA Goddards Giovanni system is used to help map out the spatial distribution of retrieved aerosol optical depths across the latter desert regions. 1-D radiative transfer model constrained by local measurements, including spectral photometry/interferometry and lidar for characterizing the spatiotemporal variability in dust properties and atmospheric conditions, is employed to evaluate the local instantaneous LW DARE of dust both at the surface and at the top of the atmosphere along with heating rate profiles for cloud-free atmospheres. The efficiency in LW DARE and its significance relative to the diurnally averaged SW effects are explored and compared in both studies. Found to be non-negligible, LW DARE is an important component in the study of regional climate variation with important implications for more detailed global assessments.

Hansell, Richard A., Jr.↗
NASA NTRS2014

Spacecraft Charging in Geostationary Transfer Orbit

The 700 km x 5.8 Re orbit of the two Van Allen Probes spacecraft provide a unique opportunity to investigate spacecraft charging in geostationary transfer orbits. We use records from the Helium Oxygen Proton Electron (HOPE) plasma spectrometer to identify candidate surface charging events based on the "ion line" charging signature in the ion records. We summarize the energetic particle environment and the conditions necessary for charging to occur in this environment. We discuss the altitude, duration, and magnitude of events observed in the Van Allen Probes from the beginning of the mission to present time. In addition, we explore what information the dual satellites provide on the spatial and temporal variations in the charging environments.

Parker, Linda Neergaard↗
DOE OSTI2024

Prediction of O and OH Adsorption on Transition Metal Oxide Surfaces from Bulk Descriptors

In the search for stable and active catalysts, density functional theory and machine learning (ML) based models can accelerate the screening of materials. While stability is conveniently addressed on the bulk level of computation, the modelling of catalytic activity requires expensive surface simulations. Here, in this work, we develop models for the surface adsorption energy of O and OH intermediates across a consistent and extensive dataset of pure transition metal oxide surfaces. We show that adsorption energies across metal oxidation states of +2 to +6 are well captured from the metal-oxygen bond strength extracted from the bulk level calculation. Specifically, we calculate the integrated crystal orbital Hamiltonian population (ICOHP) of the metal-oxygen bond in the bulk oxide and employ a simple normalization scheme to obtain a strong correlation with adsorption energetics. By combining our ICOHP descriptor with non DFT features in a Gaussian Process regression (GPR) model, we achieve high model accuracy with mean absolute errors of 0.166 and 0.219 eV for OH and O adsorption, respectively. By targeting the O-OH adsorption energy difference with our GPR model, we predict the the oxygen evolution reaction (OER) activity from bulk descriptors only. Furthermore, we utilize the strong correlation between the COHP and metal oxygen bond lengths to rapidly predict adsorption energetics and catalytic activity from the optimized bulk geometry. Our approach can enable an efficient search for active catalysts by eliminating the need for surface calculations in the initial screening phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Machine learning potential assisted exploration of complex defect potential energy surfaces

Abstract Atomic-scale defects generated in materials under both equilibrium and irradiation conditions can significantly impact their physical and mechanical properties. Unraveling the energetically most favorable ground-state configurations of these defects is an important step towards the fundamental understanding of their influence on the performance of materials ranging from photovoltaics to advanced nuclear fuels. Here, using fluorite-structured thorium dioxide (ThO 2 ) as an exemplar, we demonstrate how density functional theory and machine learning interatomic potential can be synergistically combined into a powerful tool that enables exhaustive exploration of the large configuration spaces of small point defect clusters. Our study leads to several unexpected discoveries, including defect polymorphism and ground-state structures that defy our physical intuitions. Possible physical origins of these unexpected findings are elucidated using a local cluster expansion model developed in this work.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Convective dynamics - Panel report

Aspects of highly organized forms of deep convection at midlatitudes are reviewed. Past emphasis in field work and cloud modeling has been directed toward severe weather as evidenced by research on tornadoes, hail, and strong surface winds. A number of specific issues concerning future thrusts, tactics, and techniques in convective dynamics are presented. These subjects include; convective modes and parameterization, global structure and scale interaction, convective energetics, transport studies, anvils and scale interaction, and scale selection. Also discussed are analysis workshops, four-dimensional data assimilation, matching models with observations, network Doppler analyses, mesoscale variability, and high-resolution/high-performance Doppler. It is also noted, that, classical surface measurements and soundings, flight-level research aircraft data, passive satellite data, and traditional photogrammetric studies are examples of datasets that require assimilation and integration.

Carbone, Richard↗
DOE OSTI2022

Loss of energetic particles due to resistive wall mode instability in ITER

Effects of an unstable n = 1 (n is the toroidal mode number) resistive wall mode (RWM) on the energetic particle (EP) confinement and loss are numerically investigated, for an ITER steady state scenario with 10 MA plasma current and 5.3 T toroidal field. The eigenfunction of the RWM is computed, with the associated three-dimensional magnetic field perturbation superposed with the 2D equilibrium field for tracing the EP drift orbits. Considered are mono-energetic EPs at 0.5 MeV and 1 MeV for deuterium ions, and 3.5 MeV for fusion-born alphas, with a range of distribution in the particle pitch angle. Modeling finds that less than 20% of EPs can be lost to the limiting surface in ITER assuming a source distribution uniform in minor radius, due to an unstable RWM that produces 100 Gauss poloidal field perturbation at the outboard mid-plane just inside the (effective) resistive wall surface. On top of the initial prompt drift orbit loss for counter-current EPs, the RWM induced particle loss occurs on a one second time scale, which is comparable to the RWM growth time in ITER. The 'wetted' area, due to the lost EPs striking the limiting surface, is generally found to be large due to the RWM. This is a favorable prediction for ITER. Here, the loss distribution in the poloidal angle is more uniform for co-current EPs. Counter-current EPs experience outward orbit drift when launched from the low-field side, and tend to more often hit the bottom region of the limiting surface.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Changes in dislocation punching behavior due to hydrogen-seeded helium bubble growth in tungsten

The accumulation of gas atoms in tungsten is a topic of long-standing interest to the plasma-facing materials community due the metal's use as a divertor material in some tokamak fusion reactors. The nucleation and growth of He/H gas bubbles (along with their isotopes) can result from impinging fluxes of these gases which give rise to damage at the W divertor surface. The inclusion of He or H in W has been studied extensively by the community, finding that He bubbles modify the surface through periodic dislocation punching and bursting mechanisms while H bubbles impact the metal through plastic-strain induced material failure. However, the mechanisms which are present during the combined flux of both He and H is not well-studied atomistically. Motivated by this, an atomistic modeling study is conducted using molecular dynamics to assess the behavior of mixed concentration He:H bubbles in W. Here we find that the introduction of H into a growing He bubble results in a dramatic change in the nature and presence of dislocation loops which are typically generated via dislocation punching in over-pressurized He bubbles. Most notably, at high H concentrations, there is a switchover in energetic favorability from glissile 1/2<111> dislocations to sessile <100> dislocations. This thermodynamic crossover could imply a significant reduction in W surface morphology changes than with pure He bubbles and, additionally, we show this to have implications on the trapping of H in the bubbles and their associated dislocations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Engineering the Microstructure and Morphology of Explosive Films via Control of Interfacial Energy

Physical vapor deposition of organic explosives enables growth of polycrystalline films with a unique microstructure and morphology compared to the bulk material. This study demonstrates the ability to control crystal orientation and porosity in pentaerythritol tetranitrate films by varying the interfacial energy between the substrate and the vapor-deposited explosive. Additionally, variation in density, porosity, surface roughness, and optical properties is achieved in the explosive film, with significant implications for initiation sensitivity and detonation performance of the explosive material. Various surface science techniques, including angle-resolved X-ray photoelectron spectroscopy and multiliquid contact angle analysis, are utilized to characterize interfacial characteristics between the substrate and explosive film. Optical microscopy and scanning electron microscopy of pentaerythritol tetranitrate surfaces and fracture cross sections illustrate the difference in morphology evolution and the microstructure achieved through surface energy modification. X-ray diffraction studies with the Tilt-A-Whirl three-dimensional pole figure rendering and texture analysis software suite reveal that high surface energy substrates result in a preferred (110) out-of-plane orientation of pentaerythritol tetranitrate crystallites and denser films. Low surface energy substrates create more randomly textured pentaerythritol tetranitrate and lead to nanoscale porosity and lower density films. This work furthers the scientific basis for interfacial engineering of polycrystalline organic explosive films through control of surface energy, enabling future study of dynamic and reactive detonative phenomena at the microscale. Results of this study also have potential applications to active pharmaceutical ingredients, stimuli-responsive polymer films, organic thin film transistors, and other areas.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Energetic particles in the inner magnetosphere of Saturn

Present knowledge of energetic particles in Saturn's inner magnetosphere (within about ten Saturn radii) is reviewed. Rings of particulate matter and the satellites inside 10 Saturn radii reduce the population of particles with energy above 0.5 MeV to values of the order 1000 times less than would otherwise be present. On the other hand, sputtering and outgassing of satellite surfaces injects gas into the system. All trapped particles lie outside the magnetic shell through the outer edge of Ring A. The radial distribution of very energetic protons with energies above tens of MeV exhibits three major peaks at 3.37, 2.68, and 2.44 Saturn radii, each of which is bounded by nearly complete voids associated with rings and satellites. The distribution of electrons with energies above 0.040 MeV extends throughout the magnetosphere with an internal boundary at the outer edge of Ring A and exhibits spectral features indicative of relatively unimpeded resonant diffusion across the orbits of satellites.

Van Allen, J. A.↗
NASA NTRS1991

Disordering and H-embrittlement of Pb(110) surface using embedded atom method and molecular dynamics

The dynamics and structure of the crystal melt interface are of great importance in crystal growth, melting, and other properties of the solid-liquid interface. The Embedded Atom Method (EAM), a semiempirical method developed by Daw and Baskes for determining the energetics of atoms in a bulk environment, is a useful method in the computer simulation. The EAM functions of PB in conjunction with the MD code are employed to study melting and disordering of the Pb(100) surface. The EAM functions are fitted to the bulk experimental data at zero temperature, and it is not clear if it will behave correctly at higher temperatures. In fact, it is shown that use of a similar type of potential at higher temperatures might result in a negative coefficient of thermal expansion. The primary purpose here is to perform MD simulation combined with the EAM functions of PB to study melting of the Pb(100) surface. This provides an accurate test of the EAM functions at higher temperatures. In particular, we calculate the two dimensional structure factor, the two dimensional distribution function, and density profile as a function of temperature up to the melting point of lead.

Karimi, Majid↗
DOE OSTI2025

Understanding the Effects of Inhomogeneities at the Back Interface of CdTe‐Based Solar Cells Using 2D Modeling

One-dimensional modeling cannot capture lateral inhomogeneities in CdTe-based devices. Here, we use 2D modeling to investigate the role of varying energetics at the back interface. We consider improvements in the back interface layer (BIL) through either reducing back surface recombination velocity (BSRV) or decreasing the downward band bending near the back interface. We show that when the BSRV is reduced, but strong downward band bending remains, there is no change in the device performance until the BSRV of 90% of the back interface is improved by the BIL. On the other hand, any coverage with a BIL that improves band bending results in device improvements. We use band bending, back interface recombination current densities, and voltage dependent current flow through the device to understand these improvements. The modeling shows that lateral flow of carriers greatly affects device performance, which is not captured in parallel diode modeling, and demonstrates improved understanding with 2D modeling.

2D modelling↗
DOE OSTI2024

Molecular-level insights into CO 2 activation on Ni(111) from in situ infrared spectroscopy

The activation of CO 2 on nickel surfaces is the first step of various CO 2 conversion processes. Consequently, understanding the surface intermediates formed during this step and their adsorption sites is crucial for elucidating reaction mechanisms. In this study, we employ in situ infrared spectroscopy to investigate the interaction of 1 mbar CO 2 with a model Ni(111) catalyst between 25°C and 300°C. Under these conditions, CO 2 is activated via a direct dissociation into CO and atomic oxygen, while the oxidation state of the Ni(111) surface is primarily determined by residual H 2 and O 2 . The high surface coverage of CO and oxygen at ambient CO 2 pressure induces a competitive adsorption mechanism on the energetically favored hollow sites. This mechanism leads to a temperature-dependent distribution of CO between top and hollow sites, potentially explaining the effect of reaction conditions on the adsorption site of CO intermediates in CO 2 conversion reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗