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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS1982

XPS Study of SiO2 and the Si/SiO2 Interface

X-ray photoelectron spectroscopy (XPS) is analytical technique for understanding electronic structure of atoms close to surface in solids, in preference to bulk structure of material. Study found evidence for core-level chemical shifts arising from changes in local structural environment in amorphous SiO2 and at Si/SiO2 interface. Observed XPS spectra may be understood as sequential convolution of several functions, each with well-defined physical interpretation.

Grunthaner, F. J.↗
NASA NTRS1994

Atomic oxygen reactor having at least one sidearm conduit

An apparatus for treating a microporous structure with atomic oxygen is presented. The apparatus includes a main gas chamber for flowing gas in an axial direction and a source of gas, containing atomic oxygen, connected for introducing the gas into the main gas chamber. The apparatus employs at least one side arm extending from the main atomic oxygen-containing chamber. The side arm has characteristic relaxation times such that a uniform atomic oxygen dose rate is delivered to a specimen positioned transversely in the side arm spaced from the main gas chamber.

Koontz, Steven L.↗
DOE OSTI2025

Interplay Between Metastability and Mechanically Induced Structural Instability in CsPbBr 3 Photovoltaic Perovskite

An atomic-level understanding of the underlying structural metastability is still absent in halide perovskite photovoltaic systems. Focusing on the model material CsPbBr 3 , the impact of mechanically induced atomic structure alteration is elucidated through structural modeling and X-ray diffraction measurements. Sudden Cs–Br bond breaking drives the system metastability, where the first-order transition arises from cation-halide bond strain relief by severing the corner connectivity of the PbBr 6 units. The pressure–volume and entropy terms govern the Gibbs free-energy landscape in halide perovskites. In conclusion, metastability is revealed as a critical factor limiting the performance of lead halide perovskites under extreme but natural environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Charge-induced atomic strain as a predictor of structural phase transformation in rare-earth intermetallics

We present a descriptor based on charge-induced atomic strain in crystalline lattices for predicting structural phase transformations in rare-earth intermetallic compounds containing lanthanides and transition metals. The charge-induced local atomic strain was obtained from structural optimization of experimentally known crystalline phases using state of the art density-functional theory methods. The predictive power of the descriptor was evaluated on 𝑅⁢𝐸 2 ⁢In (𝑅𝐸 = rare earth) compounds, a class known for diverse phase transformations. We show that incorporating quantum-mechanical effects—such as local charge distribution, bonding, symmetry, and electronic structure—enhances the robustness of the descriptor. To gain further insight, we analyzed phononic and electronic behavior in Y 2 ⁢In and demonstrated that experimental phase transformations are captured only when atomic strain effects are included. The descriptor was further used to predict structural phase changes in (Y⁢b 1–𝑥 ⁢E⁢r 𝑥 ) 2 ⁢In and G⁡d 2 ⁡(I⁢n 1–𝑥⁢ A⁢l 𝑥 ), with predictions confirmed by x-ray powder diffraction. Here, while the current study is focused on lanthanide-based intermetallics, the underlying principles of the descriptor suggest potential applicability to other closely related classes of rare-earth intermetallics.

Density functional theory↗
DOE OSTI2026

Pyrite (001) Interface Chemistry is Controlled by a Sulfoxy Termination

Pyrite (FeS 2 ) is the most common sulfide mineral on Earth, forming through inorganic reactions in the crust and oceanic hydrothermal systems and via microbially driven processes in anaerobic sediments. The pyrite–water interface is the site of a wide range of adsorption and reaction processes in Earth systems including oxidation that dramatically affects the geochemistry of surface waters and influences global carbon and oxygen cycles. Mechanistic geochemical models of pyrite interfacial reactivity, however, are limited by the lack of experimentally derived atomistic structures of the reduced and reacting surfaces. Here, in this work, we reveal the atomic-scale structure of the pyrite (001)-water interface that forms at very low oxygen partial pressures, relevant to suboxic environments in Earth. The interface structure and surface speciation were obtained using the crystal truncation rod method supported by ambient-pressure photoelectron spectroscopy and density functional theory calculations. The surface is dominantly composed of disulfide groups bound to a single oxygen atom, forming a sulfoxy group that has no known molecular or bulk mineral analog. This surface is interpreted as the first step in the oxidative dissolution of pyrite. The sulfoxy group is readily protonated through surface acid–base reactions that alter the structure of interfacial water and the free energy of interfacial reactions. Surface iron sites are not oxidized. Surprisingly, this interface can likely develop in equilibrium with bulk pyrite in some reducing and acidic solutions. This termination is therefore likely representative of pyrite surfaces under a vast range of experimental, industrial and Earth conditions.

oxidation↗
NASA NTRS1986

Some design constraints required for the assembly of software components: The incorporation of atomic abstract types into generically structured abstract types

It is nearly axiomatic, that to take the greatest advantage of the useful features available in a development system, and to avoid the negative interactions of those features, requires the exercise of a design methodology which constrains their use. A major design support feature of the Ada language is abstraction: for data, functions processes, resources, and system elements in general. Atomic abstract types can be created in packages defining those private types and all of the overloaded operators, functions, and hidden data required for their use in an application. Generically structured abstract types can be created in generic packages defining those structured private types, as buildups from the user-defined data types which are input as parameters. A study is made of the design constraints required for software incorporating either atomic or generically structured abstract types, if the integration of software components based on them is to be subsequently performed. The impact of these techniques on the reusability of software and the creation of project-specific software support environments is also discussed.

Johnson, Charles S.↗
DOE OSTI2024

Cryo2StructData: A Large Labeled Cryo-EM Density Map Dataset for AI-based Modeling of Protein Structures

The advent of single-particle cryo-electron microscopy (cryo-EM) has brought forth a new era of structural biology, enabling the routine determination of large biological molecules and their complexes at atomic resolution. The high-resolution structures of biological macromolecules and their complexes significantly expedite biomedical research and drug discovery. However, automatically and accurately building atomic models from high-resolution cryo-EM density maps is still time-consuming and challenging when template-based models are unavailable. Artificial intelligence (AI) methods such as deep learning trained on limited amount of labeled cryo-EM density maps generate inaccurate atomic models. To address this issue, we created a dataset called Cryo2StructData consisting of 7,600 preprocessed cryo-EM density maps whose voxels are labelled according to their corresponding known atomic structures for training and testing AI methods to build atomic models from cryo-EM density maps. Cryo2StructData is larger than existing, publicly available datasets for training AI methods to build atomic protein structures from cryo-EM density maps. We trained and tested deep learning models on Cryo2StructData to validate its quality showing that it is ready for being used to train and test AI methods for building atomic models.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2008

Optimization of Neutral Atom Imagers

The interactions between plasma structures and neutral atom populations in interplanetary space can be effectively studied with energetic neutral atom imagers. For neutral atoms with energies less than 1 keV, the most efficient detection method that preserves direction and energy information is conversion to negative ions on surfaces. We have examined a variety of surface materials and conversion geometries in order to identify the factors that determine conversion efficiency. For chemically and physically stable surfaces smoothness is of primary importance while properties such as work function have no obvious correlation to conversion efficiency. For the noble metals, tungsten, silicon, and graphite with comparable smoothness, conversion efficiency varies by a factor of two to three. We have also examined the way in which surface conversion efficiency varies with the angle of incidence of the neutral atom and have found that the highest efficiencies are obtained at angles of incidence greater then 80deg. The conversion efficiency of silicon, tungsten and graphite were examined most closely and the energy dependent variation of conversion efficiency measured over a range of incident angles. We have also developed methods for micromachining silicon in order to reduce the volume to surface area over that of a single flat surface and have been able to reduce volume to surface area ratios by up to a factor of 60. With smooth micro-machined surfaces of the optimum geometry, conversion efficiencies can be increased by an order of magnitude over instruments like LENA on the IMAGE spacecraft without increase the instruments mass or volume.

Shappirio, M.↗
NASA NTRS2023

Mitigating Space Radiation Using Magnesium(-Lithium) and Boron Carbide Composites

The health effects of galactic cosmic radiation are a serious impediment to crewed exploration of the solar system. OLTARIS, an interface for the 3DHZETRN deterministic radiation transport code, was used to assess the response of aerospace materials to this constant radiation exposure. Traditional aerospace structural materials like aluminum can, after a certain mass, increase the health effects of such radiation. However, materials with lower atomic mass may mitigate this build-up in secondary radiation with increasing areal density. As such, lower atomic mass structural alloys of magnesium and magnesium–lithium are promising candidates. These alloys may reduce the mass of structures when substituted for aluminum alloys. Reinforcement with boron carbide could further reduce atomic mass while also improving the mechanical properties of such lightweight alloys. This study found that the lower atomic mass of these materials increased nuclear fragmentation upon cosmic radiation interactions, leading to a softening of the secondary (neutron) radiation spectra. This softened spectra reduced the effective dose equivalent, a measure of health effects, for magnesium(-lithium) alloys and their boron carbide-reinforced composites when compared to aluminum.

Galactic cosmic radiation↗
NASA NTRS1994

Microporous structure with layered interstitial surface treatment, and method and apparatus for preparation thereof

A microporous structure with layered interstitial surface treatments, and method and apparatus for preparation thereof is presented. The structure is prepared by sequentially subjecting a uniformly surface-treated structure to atomic oxygen treatment to remove an outer layer of surface treatment to a generally uniform depth, and then surface treating the so exposed layer with another surface treating agent. The atomic oxygen/surface treatment steps may optionally be repeated, each successive time to a lesser depth, to produce a microporous structure having multilayered surface treatments. The apparatus employs at least one side arm from a main atomic oxygen-containing chamber. The side arm has characteristic relaxation times such that a uniform atomic oxygen dose rate is delivered to a specimen positioned transversely in the side arm spaced from the main gas chamber.

Koontz, Steven L.↗
DOE OSTI2025

Uncovering multiscale structure-property correlations via active learning in scanning tunneling microscopy

Atomic arrangements and local sub-structures fundamentally influence emergent material functionalities. These structures are conventionally probed using spatially resolved studies and the property correlations are deciphered by a researcher based on sequential explorations, thereby limiting the efficiency and scope. Here we demonstrate a multi-scale Bayesian deep-learning based framework that automatically correlates material structure with its electronic properties using scanning tunneling microscopy (STM) measurements in real-time. Its predictions are used to autonomously direct exploration toward regions of the sample that optimize a given material property. This method is deployed on a low-temperature ultra-high vacuum STM to understand the structure-property relationship in a europium-based semimetal, EuZn 2 As 2 , a promising candidate relevant to magnetism-driven topological phenomena. The framework employs a sparse-sampling approach to efficiently construct the scalar-property space using minimal measurements, about 1–10% of the data required in standard hyperspectral methods. Moreover, we formulate the problem hierarchically across length scales, implementing autonomous workflow to locate mesoscopic and atomic structures that correspond to a target material property. This framework offers the choice to design scalar-property from the spectroscopic data to steer sample exploration. Our findings reveal correlations of the electronic properties unique to surface terminations, local defect density, and point defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1992

Microporous structure with layered interstitial surface treatment, and method and apparatus for preparation thereof

A microporous structure with layered interstitial surface treatments, and the method and apparatus for its preparation are disclosed. The structure is prepared by sequentially subjecting a uniformly surface treated structure to atomic oxygen treatment to remove an outer layer of surface treatment to a generally uniform depth, and then surface treating the so exposed layer with another surface treating agent. The atomic oxygen/surface treatment steps may optionally be repeated, each successive time to a lesser depth, to produce a microporous structure having multilayered surface treatments. The apparatus employs at least one side arm from a main oxygen-containing chamber. The side arm has characteristic relaxation times such that a uniform atomic oxygen dose rate is delivered to a specimen positioned transversely in the side arm spaced from the main gas chamber.

Koontz, Steven L.↗
DOE OSTI2026

Exploration of the Electronic and Catalytic Properties of [Co 5 MS 8 (PEt 3 ) 5 ] 1+ Nanoclusters: A Computational Study

Recent studies have demonstrated the relative stability of undercoordinated hexanuclear cobalt sulfide nanoclusters (NCs) with different charge states. Considering that these small metal NCs have atomically precise structures and high reactivity due to the open shell of the transition metals, and provide selectivity toward ligand loss, they are a vital model for catalysis. In this paper, the electronic structures of these NCs are investigated. These NCs are then used as the reference state to analyze the catalytic properties with respect to hydrogen evolution reaction (HER) and CO 2 reduction (CO 2 R). Further, to understand the effect of heteroatom incorporation, the geometry and reactivity of ten different metal dopants are analyzed. This work shows that the type of metal incorporation greatly affects the electronic structure and formation energies for ligand binding and catalysis. Particularly, the d-orbital occupancy in the cobalt atoms remains largely unchanged, while the heteroatom greatly influences the reactivity of the undercoordinated NCs. Most notably, this work highlights that transition metals in [Co 5 MS 8 (PEt 3 ) 5 ] 1+ NCs would competitively prefer electrochemical adsorption of H over COOH, while the main group metals prefer COOH adsorption.

catalysis↗
DOE OSTI2026

Locating the atoms at the hard-soft interface of gold nanoparticles

Surface structure affects the growth, shape and properties of nanoparticles. In wet chemical syntheses, metal additives and surfactants are used to modify surfaces and guide nanocrystal growth. To understand this process, it is critical to understand how the surface structure, and hence its energy, is modified. However, measuring the type and arrangement of atoms at hard-soft interfaces on nanoscale surfaces, especially in the presence of surfactants, is extremely challenging. Here, we determine the atomic structure of the hard-soft interface in a metallic nanoparticle by developing low-dose imaging conditions in four-dimensional scanning transmission electron microscopy that are preferentially sensitive to surface adatoms. By revealing experimentally the copper additives and bromide surfactant counterion at the surface of a gold nanocuboid and quantifying their interatomic distances, our direct, low-dose imaging method provides atomic-level understanding of chemically sophisticated nanomaterial surface structures. These measurements of the atomic structure of the hard-soft interface provide the information necessary to understand and quantify surface chemistries and energies and their pivotal role in nanocrystal growth.

Li, Weilun [Monash University, Melbourne, VIC (Aus↗
NASA NTRS1977

The trapped mercury ion frequency standard

Singly ionized mercury atoms have a structure similar to neutral alkali atoms. They can be maintained as ions for very long times in an RF quadrupole ion trap. Thus, their ground state hyperfine structure can be used to make a frequency standard using optical pumping techniques similar to the well-known rubidium standard. The mass 199 isotope of mercury has an ionic hyperfine structure of 40.5 GHz. In a trap system a linewidth of 10 Hz has been measured. An expression is presented for the short-term stability of a proposed mercury standard as set by the achieved signal to noise ratio. There is prospect of further improvement. Long-term stability is affected by second order doppler effect, and by pressure, light, and Stark shifts. However, these appear either sufficiently small or sufficiently controlable that the proposed mercury ion standard would be competitive with existing standards.

Mcguire, M. D.↗
DOE OSTI2026

Diffraction-quality, ultraflexible protein single crystals engineered with DNA

DNA-functionalized colloidal nanoparticles assemble through flexible, nanoscale DNA hybridization interactions that limit atomic-level structural order. Here, we report a valence-centric strategy that enables DNA-bonded, protein single crystals with unconventional mechanical properties. An octameric enzyme, glutarate L-2-hydroxylase, was site- and number-selectively conjugated with eight self-complementary single-stranded DNA, yielding octavalent molecular bonds. The resulting conjugate assembled into the designed body-centered tetragonal crystals that diffracted to 1.42- to 2.61-angstrom resolution, with contacts mediated by B-form DNA helices spanning 17 to 25 angstroms. Increasing oligonucleotide length induces anisotropic lattice expansion while preserving atomic periodicity, even with partial DNA occupancy. Mechanistic studies suggest that the dynamic motion of unhybridized DNA facilitates crystallization, analogous to fluctuating electron clouds in atomic bonding. Compared with native protein crystals, DNA-hybridized crystals are 23-fold softer. These results challenge the assumption that flexibility is incompatible with structural order and establish a programmable framework for biomolecular crystallization and nanomaterials engineering with atomic precision.

Han, Zhenyu [Department of Chemistry, Northwestern↗