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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Elucidating the Transition of 3D Morphological Evolution of Binary Alloys in Molten Salts with Metal Ion Additives

Molten salts serve as effective high-temperature heat transfer fluids and thermal storage media used in a wide range of energy generation and storage facilities, including concentrated solar power plants, molten salt reactors and high-temperature batteries. However, at the salt–metal interfaces, a complex interplay of charge-transfer reactions involving various metal ions, generated either as fission products or through corrosion of structural materials, takes place. Simultaneously, there is a mass transport of ions or atoms within the molten salt and the parent alloys. The precise physical and chemical mechanisms leading to the diverse morphological changes in these materials remain unclear. Here, to address this knowledge gap, this work employed a combination of synchrotron X-ray nanotomography and electron microscopy to study the morphological and chemical evolution of Ni-20Cr in molten KCl-MgCl 2 , while considering the influence of metal ions (Ni 2+ , Ce 3+ , and Eu 3+ ) and variations in salt composition. Our research suggests that the interplay between interfacial diffusivity and reactivity determines the morphological evolution. The summary of the associated mass transport and reaction processes presented in this work is a step forward toward achieving a fundamental comprehension of the interactions between molten salts and alloys. Overall, the findings offer valuable insights for predicting the diverse chemical and structural alterations experienced by alloys in molten salt environments, thus aiding in the development of protective strategies for future applications involving molten salts.

36 - MATERIALS SCIENCE↗
DOE OSTI2023

Planar tunneling spectroscopy on van der Waals superconductors with AlO x junction grown by atomic layer deposition

Here, we demonstrate a method for fabricating a high-quality AlO x -based planar tunnel junction using atomic layer deposition, integrated with the exfoliation and transfer techniques for van der Waals (vdW) materials. The tunneling spectroscopy results on exfoliated Bi 2 Sr 2 CaCu 2 O 8+δ and 2H-NbSe 2 vdW superconductors are highly consistent with that obtained by ultrahigh vacuum scanning tunneling spectroscopy on atomically clean surfaces. The planar tunneling devices enable high-precision spectroscopy over a wide range of temperatures and magnetic fields and reveal novel features and stark contrast between high-T C cuprates and conventional superconductors. This method represents a universally applicable technique for probing the electronic structure of various two-dimensional vdW materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Studies of the weak interaction in atomic systems: towards measurements of atomic parity non-conservation in francium

Abstract Tests of the standard model of particle physics should be carried out over the widest possible range of energies. Here we present our plans and progress for an atomic parity non-conservation experiment using the heaviest alkali, francium ( Z = 87), which has no stable isotope. Low-energy tests of this kind have sensitivity complementary to higher energy searches, e.g. at the large hadron collider.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Measurement of 𝐷-line energies in sodiumlike Ir

We report measurements of the 𝐷 1 and 𝐷 2 transition energies in Na-like Ir (Ir 66+ ). The 𝐷 1 3⁢𝑠−3⁢𝑝 1/2 transition energy, measured in the extreme ultraviolet (EUV) region at 169.977 ± 0.005 eV with a relative uncertainty of 29 ppm, represents one of the most precise 𝐷-line energy measurements to date for high atomic numbers 𝑍 ≥ 30. The 𝐷 2 3⁢𝑠−3⁢𝑝 3/2 transition energy, measured in the x-ray region, is 621.11 ± 0.06 eV. Therefore, there is a fine-structure separation of 451.13 ± 0.06 eV for the Na-like Ir 3⁢𝑝 levels. We present theoretical calculations of these energies using quantum electrodynamic-extended relativistic many-body perturbation theory and multiple-configuration Dirac-Hartree-Fock methods, and discuss the discrepancies between experimental and theoretical values. The prospect of determining the absolute nuclear charge radii of heavy elements, including rare isotopes, from these measurements is explored.

Atomic spectra↗
DOE OSTI2021

Tandem In 2 O 3 -Pt/Al 2 O 3 catalyst for coupling of propane dehydrogenation to selective H 2 combustion

Tandem catalysis couples multiple reactions and promises to improve chemical processing, but precise spatiotemporal control over reactive intermediates remains elusive. We used atomic layer deposition to grow In 2 O 3 over Pt/Al 2 O 3 , and this nanostructure kinetically couples the domains through surface hydrogen atom transfer, resulting in propane dehydrogenation (PDH) to propylene by platinum, then selective hydrogen combustion by In 2 O 3 , without excessive hydrocarbon combustion. Other nanostructures, including platinum on In 2 O 3 or platinum mixed with In 2 O 3 , favor propane combustion because they cannot organize the reactions sequentially. The net effect is rapid and stable oxidative dehydrogenation of propane at high per-pass yields exceeding the PDH equilibrium. Tandem catalysis using this nanoscale overcoating geometry is validated as an opportunity for highly selective catalytic performance in a grand challenge reaction.

Yan, Huan↗
DOE OSTI2025

Modular Processing of Flare Gas for Carbon Nanoproducts

This project demonstrated the technical viability and economic promise of a modular system for converting flared natural gas into valuable carbon nanoproducts (CNPs) through catalytic chemical vapor deposition (CVD). All major project milestones were successfully completed, including reactor design and commissioning, catalyst development, process optimization, technoeconomic analysis, and application testing in concrete systems. The overarching goal was to create a scalable, field-deployable process that valorizes stranded methane by producing high-value carbon materials for use in cementitious composites. At the lab scale, the team designed and built a fluidized bed reactor optimized for use with silica fume-supported nickel catalysts synthesized via atomic layer deposition (ALD). A statistically designed sintering study enabled precise tuning of nickel nanoparticle size, identifying the influence of oxygen partial pressure, time, and temperature on catalyst morphology and performance. These insights allowed the team to target catalyst conditions that maximize carbon nanofilament growth. Subsequent CVD experiments achieved up to 31.8 wt% carbon deposition under optimized conditions, with TEM confirming the presence of nanofilament structures and sustained hydrogen evolution during reaction. Reactor upgrades and empirical fluidization studies supported the development of reliable, repeatable experimental protocols. The modular pilot-scale skid reactor was fully constructed, instrumented, and commissioned. Capable of operating at 675–800°C and pressures up to 290 psig, the system was designed for continuous operation at a carbon production rate of 1 kg/hr. Initial demonstration runs confirmed solids handling, thermal control, and system leak-tightness, although a critical reactor component (the downfeed tube) was inadvertently omitted during final assembly. This omission limited gas–solid contact and prevented meaningful carbon deposition during pilot-scale CVD runs. Nonetheless, the system operated safely under design conditions, and the root cause of performance limitations was clearly identified. Complementary work on UHPC formulations demonstrated that small additions of carbon nanoproducts, including those derived from flare gas, can significantly enhance mechanical performance while preserving workability. A comprehensive study of CNF dispersion techniques and mix design optimization led to a clear protocol for integrating these nanomaterials into concrete. Incorporation of CNPs improved flexural toughness and reduced porosity, supporting their use in high-performance infrastructure applications. A technoeconomic analysis (TEA) confirmed that this process can produce CNP-loaded catalyst material at a levelized cost below $\$$7/kg across a range of catalyst loadings and reaction yields. With estimated market values for the carbon composite product ranging from $\$$14 to over $\$$60/kg, and the ability to blend CNPs into concrete at sub-percent levels with less than 10% added cost, the system presents a compelling economic case. While additional engineering work is needed to optimize fluidization and heat transfer at scale, this project establishes a strong foundation for commercial development. The process is not only technically sound but also economically promising, representing a viable pathway for flare gas mitigation through modular carbon nanomaterial production.

03 NATURAL GAS↗
DOE OSTI2024

Direct Synthesis of Layer-Tunable and Transfer-Free Graphene on Device-Compatible Substrates Using Ion Implantation Toward Versatile Applications

Direct synthesis of layer-tunable and transfer-free graphene on technologically important substrates is highly valued for various electronics and device applications. State of the art in the field is currently a two-step process: a high-quality graphene layer synthesis on metal substrate through chemical vapor deposition (CVD) followed by delicate layer transfer onto device-relevant substrates. Here, we report a novel synthesis approach combining ion implantation for a precise graphene layer control and dual-metal smart Janus substrate for a diffusion-limiting graphene formation to directly synthesize large area, high quality, and layer-tunable graphene films on arbitrary substrates without the post-synthesis layer transfer process. Carbon (C) ion implantation was performed on Cu–Ni film deposited on a variety of device-relevant substrates. A well-controlled number of layers of graphene, primarily monolayer and bilayer, is precisely controlled by the equivalent fluence of the implanted C-atoms (1 monolayer ~4 × 10 15 C-atoms/cm 2 ). Upon thermal annealing to promote Cu-Ni alloying, the pre-implanted C-atoms in the Ni layer are pushed toward the Ni/substrate interface by the top Cu layer due to the poor C-solubility in Cu. As a result, the expelled C-atoms precipitate into a graphene structure at the interface facilitated by the Cu-like alloy catalysis. After removing the alloyed Cu-like surface layer, the layer-tunable graphene on the desired substrate is directly realized. The layer-selectivity, high quality, and uniformity of the graphene films are not only confirmed with detailed characterizations using a suite of surface analysis techniques but more importantly are successfully demonstrated by the excellent properties and performance of several devices directly fabricated from these graphene films. Molecular dynamics (MD) simulations using the reactive force field (ReaxFF) were performed to elucidate the graphene formation mechanisms in this novel synthesis approach. With the wide use of ion implantation technology in the microelectronics industry, this novel graphene synthesis approach with precise layer-tunability and transfer-free processing has the promise to advance efficient graphene-device manufacturing and expedite their versatile applications in many fields.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Recent progress in atomic-scale controlled plasma processing

Atomic-scale control in plasma processing is becoming increasingly critical for fabricating of advanced semiconductor devices, particularly as the industry shifts toward three-dimensional (3D) architectures and high-aspect-ratio (HAR) structures. This review presents a comprehensive overview of recent developments in atomic-scale controlled plasma processes, organized along two key directions: the hierarchical structure of plasma–surface interactions and the generational evolution of atomic layer processing (ALP) technologies. We examined the gas phase, where molecular design enables selective generation of ions and radicals; the boundary layer, where transport phenomena govern species delivery into nanoscale features, and the surface, where temperature-dependent reactions and cyclic processing determine etching selectivity and precision. Building on this foundation, we outline five generations of ALP—from thermal atomic layer deposition to transport-aware, temporally and structurally decoupled processes—highlighting the increasing sophistication of process control. The review further explores the transition from empirical recipe development to science-based, data-driven methodologies. By integrating quantum-chemical modeling, advanced diagnostics, and machine learning, we demonstrated how predictive models can link plasma species composition to process outcomes, enabling autonomous and adaptive control strategies. Finally, this review discusses the broader societal implications of plasma process innovation through the E4 quartet: energy and resource efficiency, environmental sustainability, evolutionary advancement, and educational promotion. These principles guide the development of sustainable and intelligent atomic-scale manufacturing technologies that are not only technically advanced but also socially responsible.

Ishikawa, Kenji [Nagoya Univ. (Japan)] (ORCID:0000↗
DOE OSTI2021

A highly efficient atomically thin curved PdIr bimetallene electrocatalyst

Abstract The multi-metallene with an ultrahigh surface area has great potential in precise tuning of surface heterogeneous d-electronic correlation by surface strain effect for the distinctive surface electronic structure, which is a brand new class of promising 2D electrocatalyst for sustainable energy device application. However, achieving such an atomically thin multi-metallene still presents a great challenge. Herein, we present a new synthetic method for an atomic-level palladium-iridium (PdIr) bimetallene with an average thickness of only ∼1.0 nm for achieving superior catalysis in the hydrogen evolution reaction (HER) and the formic acid oxidation reaction (FAOR). The curved PdIr bimetallene presents a top-ranked high electrochemical active area of 127.5 ± 10.8 m2 gPd+Ir−1 in the reported noble alloy materials, and exhibits a very low overpotential, ultrahigh activity and improved stability for HER and FAOR. DFT calculation reveals that the PdIr bimetallene herein has a unique lattice tangential strain, which can induce surface distortion while concurrently creating a variety of concave-convex featured micro-active regions formed by variously coordinated Pd sites agglomeration. Such a strong strain effect correlates the abnormal on-site active 4d10-t2g-orbital Coulomb correlation potential and directly elevates orbital-electronegativity exposure within these active regions, resulting in a preeminent barrier-free energetic path for significant enhancement of FAOR and HER catalytic performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Concentric Ring Gas Atomization Die Design for Optimized Particle Production

In partnership with Linde plc (formerly Praxair, Inc.), Ames Laboratory will further develop and commercialize its concentric-ring high pressure gas atomization (CR-HPGA) gas-die technology with a goal to improve the precision of metal powder production in a desired size range and quality. The successful commercialization of this technology could reduce production cost of metal powders and improve reliability of this industrial process, increasing specialty alloy powder availability for new applications and adoption into additive manufacturing and multiple materials sectors. The project scope is to [1] utilize AMES compressible gas flow and melt break-up models to explore a wide swath of parameter space available for the CR-HPGA technology, identifying the most promising gas-die designs for fabrication, [2] verify and optimize the new gas-die design, fabricate it and select preferred operating parameters by gas-only flow imaging and aspiration pressure measurements, down-selecting gas compositions and atomization parameters for full scale testing, [3] perform pilot-scale atomization trials with Al and/or Cu alloys of a new CR-HPGA gas-die at selected parameters, [4] evaluate gas-die performance by comparing resulting powder size distribution and powder quality attributes with equivalent powders made by conventional close-coupled HPGA technology, and [5] assess (through Praxair partnership) reduction in operational costs of new CR-HPGA gas-die through the use of an inert gas recovery/recycling system. In partnership with Praxair, Inc., the team, led by Ames Laboratory senior metallurgist Iver Anderson, intend to demonstrate the performance of an optimized CR-HPGA gas-die design in a pilot scale atomizer and better understand the design and operational controls to increase overall benefits for precision metal powder production.

42 ENGINEERING↗
DOE OSTI2023

Bayesian averaging for ground state masses of atomic nuclei in a Machine Learning approach

We present global predictions of the ground state mass of atomic nuclei based on a novel Machine Learning algorithm. We combine precision nuclear experimental measurements together with theoretical predictions of unmeasured nuclei. This hybrid data set is used to train a probabilistic neural network. In addition to training on this data, a physics-based loss function is employed to help refine the solutions. The resultant Bayesian averaged predictions have excellent performance compared to the testing set and come with well-quantified uncertainties which are critical for contemporary scientific applications. We assess extrapolations of the model’s predictions and estimate the growth of uncertainties in the region far from measurements.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Picometer sensitivity metrology for EUV absorber phase

With growing interest in EUV attenuated phase-shift masks due to their superior image quality for applications such as dense contact and pillar arrays, it is becoming critical to model, measure, and monitor the intensity and relative phase of multilayer and absorber reflections. We present a solution based on physical modeling of reflectometry data, which can achieve single picometer phase precision and sensitivity to changes in average film thickness below one atomic monolayer. We measure absorber and multilayer reflectivity to determine thin-film parameters with a multidimensional optimization and then acquire a new measurement of either multilayer or absorber to determine perturbations in surface contamination thickness. While it is difficult to assess the accuracy of the first step, the simplicity of the second step allows us to characterize our sensitivity to changes in contamination thickness. Thus, we apply this analysis using an initial set of measurements and repeated measurements after a period of storage. For the multilayer, the total contamination growth was 1068 pm, which occurred almost exclusively during storage (1085 pm) and decreased very slightly during repeated measurements (-17 pm). For the absorber, the behavior was quite different, with a total growth of 126 pm, which occurred much less during storage (28 pm) and primarily during repeated measurements (98 pm). Ultimately, the change in relative phase (absorber minus multilayer) was -0.86 deg for the multilayer and -1.12 deg for the absorber. We estimate the precision of the surface contamination measurement to be 3σ < 6 pm for measuring thickness and 3σ < 0.2 deg for measuring phase.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Surface Zeta Potential of ALD-Grown Metal-Oxide Films

Membranes are among the most promising technologies for energy-efficient and highly selective separations, and the surface-charge property of membranes plays a critical role in their broad applications. Atomic layer deposition (ALD) can deposit materials uniformly and with high precision and controllability on arbitrarily complex and large substrates, which renders it a promising method to tune the electrostatics of water/solid interfaces. However, a systematic study of surface-charge properties of ALD-grown films in aqueous environments is still lacking. In this work, 17 ALD-grown metal-oxide films are synthesized, and a comprehensive study of their water stability, wetting properties, and surface-charge properties is provided. Furthermore, this work represents a resource guide for researchers and ultimately for materials and process engineers, seeking to tailor interfacial charge properties of membranes and other porous water treatment components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Quantum networks with neutral atom processing nodes

Abstract Quantum networks providing shared entanglement over a mesh of quantum nodes will revolutionize the field of quantum information science by offering novel applications in quantum computation, enhanced precision in networks of sensors and clocks, and efficient quantum communication over large distances. Recent experimental progress with individual neutral atoms demonstrates a high potential for implementing the crucial components of such networks. We highlight latest developments and near-term prospects on how arrays of individually controlled neutral atoms are suited for both efficient remote entanglement generation and large-scale quantum information processing, thereby providing the necessary features for sharing high-fidelity and error-corrected multi-qubit entangled states between the nodes. We describe both the functionality requirements and several examples for advanced, large-scale quantum networks composed of neutral atom processing nodes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Atomic Ordering-Induced Ensemble Variation in Alloys Governs Electrocatalyst On/Off States

The catalytic behavior of a material is influenced by ensembles—the geometric configuration of atoms. Traditional approaches, mainly utilizing solid-solution alloys in electrocatalysis, have often overlooked the challenges posed by concurrent changes in the electronic structure (i.e. d-band center) when the composition is altered. Here, this study introduces a methodology that distinctly separates the geometric effects (i.e. ensembles) from the electronic structure. We compare the reactivity of compositionally identical, but structurally different Pd 3 Bi ordered intermetallic and solid-solution alloys. Remarkably, we find that Pd 3 Bi intermetallics display nearly no reactivity for the methanol oxidation (MOR), while their solid-solution counterparts have significant reactivity. This highlights a unique case where materials with identical chemical compositions demonstrate drastically different catalytic behavior underscoring the critical importance of ensembles in electrocatalysis. Specifically, Pd 3 Bi intermetallics form smaller ensembles (average coordination number: 4.5 ± 1.6) with almost no measurable MOR activity at room temperature, in contrast to the solid-solution Pd 3 Bi that exhibit larger ensembles (average coordination number: 6.8 ± 0.9) and considerable MOR reactivity (0.5 mA cm −2 Pd ). An ordered Pd 3 Bi alloy, with an intermediate ensemble size (average coordination number: 5.3 ± 1.2), displays moderate MOR activity (0.1 mA cm −2 Pd ), further confirming the direct correlation between ensemble size and catalytic activity. Notably, all Pd 3 Bi alloys maintain similar electronic structures, because the chemical composition of the alloys is fixed, indicating that the differences in reactivity are predominantly from changes to the ensemble size. Our findings offer an approach for precisely controlling catalytic activity through manipulating the geometric configuration of the atoms within an alloy, paving the way for more efficient catalyst design.

alloys↗
DOE OSTI2026

Precision of ENDF and ENDL Formatted Data Files

The purpose is to ensure that today’s processing codes produced output to meet today’s accuracy needs. Since 1958 ENDL and about 1965 ENDF have each used a text format to define nuclear and atomic data in 11 columns for each data field. When these formats originated this was judged to be adequate to reproduce the accuracy of data at the time and to meet the needs of our applications. When these formats originated the dominant computer language of the day was FORTRAN and if written using an E11.4 format it would include only 4 or 5 digits of precision, e.g., 0.1234E-03 or 1.2345E-02, varying from one computer/system to another the result was not even unique. In the case of ENDF the 4 digit precision was not even adequate to uniquely define the atomic weight of the target, e.g., U238 = 92238 = 0.9224E+5 = WRONG! From its inceptions the ENDF format had a precision problem. One of my first tasks when in 1967 fresh out of graduate school I joined what later became the National Nuclear Data Center (NNDC), was to address this precision problem. By working with ENDF producers and users throughout the U.S. we verified, 1) E or D is not required to define FORTRAN readable numbers, e.g., E+4 or +4 are both o.k. 2) With ENDF energy eV and cross section in barns, 2 digit exponents are almost never required. 3) Since energy is never negative we could use the first of the 11 columns for a digit. Knowing this allowed us to produce ENDF/B-II to 6 or 7 digit precision, e.g., blank, decimal point, 2 or 3 digit exponent, e.g., ^1.23456-12 or ^1.234567-3. Below is an example of the actual ENDF/B-II data released. Note, the date 1970 and the atomic weight, ZA, uniquely defined to 6-digit accuracy, ^9.22350+ 4.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Advancing Photo(Electro)Chemical Water Splitting: The Promise of Atomically Dispersed Single‐, Dual‐, and Alloy‐Site Catalysts

Single-atom catalysts (SACs) have rapidly gained prominence as an emerging class of electrocatalysts for water splitting, owing to their uniform and precisely defined active sites. By maintaining uniform reaction pathways, SACs minimize the formation of unwanted byproducts, thus exhibiting extremely high selectivity and atomic efficiency. A key determinant of SAC performance lies in the interfacial interaction between the isolated metal atoms and the supporting material under strong metal–support coordination, which is vital for maintaining long-term activity. However, despite these benefits, reproducibly synthesizing SACs with high metal loadings while retaining uniform dispersion remains a significant challenge. To address the intrinsic challenges of SACs, recent research has expanded into dual-atom catalysts (DACs) and single-atom alloy catalysts (SAACs), providing synergistic active sites and combining the benefits of SACs with bimetallic systems. Furthermore, this review systematically explores the latest advancements in synthesis methods and innovations for SACs for electrochemical water splitting. Additionally, it examines the evolution of catalyst design, emphasizing the unique structural and electronic characteristics of single-site, dual-site, and alloyed SAC systems and highlighting their critical roles in accelerating water-splitting reaction kinetics as well as the prevailing challenges and outlining promising directions for advancing hydrogen production via water electrolysis.

08 HYDROGEN↗
DOE OSTI2020

Correlating the three-dimensional atomic defects and electronic properties of two-dimensional transition metal dichalcogenides

The electronic, optical and chemical properties of two-dimensional transition metal dichalcogenides strongly depend on their three-dimensional atomic structure and crystal defects. Using Re-doped MoS 2 as a model system, here we present scanning atomic electron tomography as a method to determine three-dimensional atomic positions as well as positions of crystal defects such as dopants, vacancies and ripples with a precision down to 4 pm. We further measure the three-dimensional bond distortion and local strain tensor induced by single dopants. By directly offering these experimental three-dimensional atomic coordinates to density functional theory, we obtain more accurate electronic band structures than derived from conventional density functional theory calculations that relies on relaxed three-dimensional atomic coordinates. We anticipate that scanning atomic electron tomography not only will be generally applicable to determine the three-dimensional atomic coordinates of two-dimensional materials, but also will enable ab initio calculations to better predict the physical, chemical and electronic properties of these materials.

36 MATERIALS SCIENCE↗