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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 OSTI2023

Thickness dependent OER electrocatalysis of epitaxial thin film of high entropy oxide

High entropy oxides (HEOs), which contain multiple elements in the same crystallographic site, are a promising platform for electrocatalysis in oxygen evolution reaction (OER). Investigating these materials in epitaxial thin film form expands the possibility of tuning OER activity by several means, which are not realizable in polycrystalline samples. To date, very few such studies have been reported. In this work, the OER activity of single-crystalline thin films of (La 0.2 Pr 0.2 Nd 0.2 Sm 0.2 Eu 0.2 )NiO 3 , grown on NdGaO 3 substrates have been investigated in 0.1 M KOH electrolyte as a function of film thickness. The OER activity increases with the thickness of the film. X-ray absorption spectroscopy measurements find an increase in Ni $d$-O $p$ covalency and a decrease in charge transfer energy with the increase in film thickness. These facilitate higher charge transfer between Ni and surface adsorbates, increasing OER activity. However, the OER process leads to excessive leaching of thicker films and the OER activity of a 75 unit cell thick film is found to be optimal in the present study. In conclusion, this work demonstrates that the thickness of perovskite oxides can be used as a parameter to enhance OER activity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phase-field modeling of aging-induced microstructure evolution in pentaerythritol tetranitrate thin films and ramifications for shock initiation

Aging of energetic materials may change performance and affect their safety and reliability, but the relationship between microstructure changes induced by aging and consequent performance changes has not been fully established. This work presents results of phase-field method simulations used to model microstructure evolution of vapor-deposited pentaerythritol tetranitrate (PETN) thin films. Simulated aging is shown to induce grain coarsening and substantial changes of the configuration of porosity in the film: Specifically, we show that porosity tends to concentrate in large pores to a greater degree in aged films, a state that is arrived at by closure or consolidation of small pores. To evaluate the performance of the as-deposited and aged films, we perform two-dimensional hydrocode flyer-film impact simulations that incorporate the phase-field output microstructures directly, permitting us to connect features therein to changes in reactivity, a key metric of energy output for shock initiation. The results demonstrate that declining sensitivity obtained for the simulated aged films can be correlated with the loss of fine-structured pores relatively early in the aging process, while long-term microstructure evolution that gradually alters the shape of large, branching pores is less impactful. Finally, we discuss commonalities and discrepancies between our simulation results and high-throughput initiation experiments on shock initiation of aged PETN thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Epitaxial registry and transport properties in V4O7 thin films

We report the growth of V4O7 thin films deposited simultaneously on amorphous SiO2 and crystalline c-cut Al2O3 substrates. x-ray diffraction shows that films grown on SiO2 are polycrystalline with no preferred orientation, while films grown on Al2O3 exhibit a well-defined out-of-plane orientation and an in-plane registry consistent with epitaxial growth. Transmission electron microscopy confirms the crystallographic relationship between the V4O7 film and the Al2O3 substrate. Atomic force microscopy indicates substantially lower surface roughness for films grown on Al2O3 (~6 nm) compared to those grown on SiO2 (~22 nm), and Raman spectroscopy confirms stabilization of the same V4O7 phase on both substrates. Electrical transport measurements reveal a metal–insulator transition near 244 K for both substrates, with thermal hysteresis not exceeding ~1 K. Although the transition temperature remains essentially unchanged, films grown on Al2O3 exhibit higher conductivity over the entire temperature range, exceeding that of films grown on SiO2 by approximately two orders of magnitude at 100 K and by a factor of five at 300 K. These results indicate that the conductivity differences are consistent with variations in microstructural connectivity associated with crystallographic order.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Layer-by-layer assembly of a [Fe-(pyrazine){Pd(CN) 4 }] spin crossover thin film

Abstract [Fe-(pyrazine){Pd(CN) 4 }] (pyrazine = pz) thin films were fabricated using a layer-by-layer assembly approach, a method known to be tunable, versatile, and scalable, since thin films are better-suited for industrial applications. In this study, [Fe-(pz){Pd(CN) 4 }] powder was synthesized, and the results obtained from a vibrating sample magnetometer verified the presence of an abrupt hysteresis loop with widths of 45 K centered around 300 K, indicating good cooperativity. Super conducting quantum interference device magnetometry results indicated a slow spin transition with temperature but with evidence of hysteresis for thin film samples. X-ray absorption analysis provided further support of the spin crossover behavior but differs from the magnetometry because the spin state transition at the surface differs from the bulk of the thin film. X-ray photoelectron spectroscopy provided some insight into issues with the film deposition process and multiplex fitting was used to further support the claim that the surface of the film is different than the bulk of the film.

McElveen, Kayleigh A. (ORCID:0000000210302913)↗
DOE OSTI2021

Electron beam analysis induces Cl vacancy defects in a NaCl thin film

This work reports on the electron-induced modification of NaCl thin film grown on Ag(110). We show using low energy electron diffraction that electron beam bombardment leads to desorption and formation of Cl vacancy defects on NaCl surface. The topographic structure of these defects is studied using scanning tunneling microscopy (STM) showing the Cl defects as depressions on the NaCl surface. Most of the observed defects are mono-atomic vacancies and are located on flat NaCl terraces. Auger electron spectroscopy confirms the effect of electron exposure on NaCl thin films showing Cl atoms desorption from the surface. Using density functional theory taken into account the van der Waals dispersion interactions, we confirm the observed experimental STM measurements with STM simulation. Furthermore, comparing the adsorption of defect free NaCl and defective NaCl monolayer on Ag(110) surfaces, we found an increase of the adhesion energy and the charge transfer between the NaCl film and the substrate due to the Cl vacancy. In details, the adhesion energy increases between the NaCl film and the metallic Ag substrate from 30.4 meV Å –2 for the NaCl film without Cl vacancy and from 39.5 meV Å –2 for NaCl film with a single Cl vacancy. The charge transfer from the NaCl film to the Ag substrate is enhanced when the vacancy is created, from 0.63e – to 1.25e – .

Materials Science↗
DOE OSTI2024

Anisotropic weak antilocalization in thin films of the Weyl semimetal TaAs

Device applications of topological semimetals await the development of epitaxial films in the ultrathin limit. Weak antilocalization (WAL) has been extensively utilized in the understanding of surface states in topological insulators and shows promise for use in elucidating the properties of thin film topological semimetals. Here, we report insights from WAL in the surface state and interface transport properties of our recently synthesized single-crystal-like thin films of the Weyl semimetal TaAs(001) grown on GaAs(001). We observe robust, anisotropic WAL in the magnetoconductance from 2 to 20 K in films from 10 to 200 nm thick. We link the anisotropic WAL magnetoconductance to anisotropic mobility stemming from film topography. We conclude that WAL in the films likely originates from the antilocalization of topological surface states. The WAL magnetoconductance is impacted by the film thickness and topography, solidifying the useful role of WAL in the study of topological semimetal/semiconductor heterointerfaces. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Abrupt orthorhombic relaxation in compressively strained ultrathin SrRuO 3 films

Lattice structure can dictate electronic and magnetic properties of a material. Especially, reconstruction at a surface or heterointerface can create properties that are fundamentally different from those of the corresponding bulk material. In this work, we have investigated the lattice structure on the surface and in the thin films of epitaxial SrRuO 3 with the film thickness up to 22 pseudo-cubic unit cells (u.c.), using the combination of surface sensitive low energy electron diffraction and bulk sensitive scanning transmission electron microscopy. Our analysis indicates that, in contrast to many perovskite oxides, the RuO6 tilt and rotational distortions appear even in single unit cell SrRuO 3 thin films on cubic SrTiO 3 , while the full relaxation to the bulk-like orthorhombic structures takes 3-4 u.c. from the interface for thicker films. Yet the TiO 6 octahedra of the substrate near the interface with SrRuO 3 films show no sign of distortion, unlike those near the interface with CaRuO 3 films. Two orthogonal in-plane rotated structural domains are identified. These octahedral distortions are essential for the understanding of the thickness dependent transport and magnetism in ultrathin films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Visualization of defects in single-crystal and thin-film PdCoO 2 using aberration-corrected scanning transmission electron microscopy

Single-crystal delafossite PdCoO 2 is known to have an extremely low intrinsic impurity concentration of ~0.001%, demonstrating extraordinarily high conductivity with a mean free path of ~20 μm at low temperatures. However, when grown as thin films, the resistivity at room temperature increases by a factor of 3–80 times, depending on the film thickness. Using scanning transmission electron microscopy, we identify different classes of defects for the single crystal vs epitaxial thin film. The dominant defect for single-crystal PdCoO 2 is found to be ribbonlike defects. For the thin films, we identify different types of defects arising in epitaxial thin films mainly due to substrate termination that disrupt the lateral connectivity of the conducting planes. Further, our results are consistent with the high conductivity of single crystals and increased electrical resistivity of the thin films compared to that of single crystals, suggesting that selecting a proper substrate, improving surface quality, and reducing the step density are the keys to enhance the film quality for utilizing PdCoO 2 as a platform for future applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Predictive Modeling of Local Film-Cooling Flow on a Turbine Rotor Blade

Abstract In the turbine section of a modern gas turbine engine, components exposed to the main gas path flow rely on cooling air to maintain hardware durability targets. Therefore, monitoring turbine cooling flow is essential to the diagnostic and prognostic efficacy of a condition-based operation and maintenance (CBOM) approach. This study supports CBOM goals by leveraging supervised machine learning to estimate relative changes to local film-cooling flowrate using surface temperature measured on the pressure side of a rotating turbine blade operating at engine-relevant aerothermal conditions. Throughout the lifetime of a film-cooled turbine component, characteristics of the film-cooling flow—such as film trajectory and cooling effectiveness—vary as degradation-driven geometry distortions occur, which ultimately affects the relationship between the model input and the model output—film-cooling flowrate predictions. The present study addresses this complication by testing a data-driven model on multiple turbine blades of the same nominal design, but with each blade exhibiting different localized film-cooling flow characteristics. By testing the model in this manner, strategies for mitigating the detrimental effects of film-cooling flow characteristic variations on model performance were investigated, and the corresponding flowrate prediction accuracy was quantified.

Engineering↗
DOE OSTI2024

Overall Cooling Effectiveness With Internal Serpentine Channels and Optimized Film Cooling Holes

Abstract The overall cooling effectiveness for gas turbine airfoils is a function of the combined cooling due to internal cooling configurations and film cooling configurations. Typically, film cooling configurations are evaluated independent of the cooling effects of the internal feed channels, generally based on adiabatic effectiveness measurements. In this study, we consider the coupled effects of internal cooling and film cooling configurations through measurements of overall cooling effectiveness for film cooling holes fed by a coflow/counterflow channel and a serpentine channel. A film cooling hole designed by adjoint optimization techniques (X-AOpt) is compared to a standard-shaped hole with 7 deg forward and lateral expansions (7-7-7 SI). Experiments without film cooling showed that the serpentine channel had 35–50% greater overall cooling effectiveness than the straight, coflow channel. Experiments with the X-AOpt hole combined with a serpentine channel showed an area-averaged overall cooling effectiveness of ϕ¯¯=0.58, which was a 70% increase compared to the overall cooling effectiveness of the serpentine channel without film cooling. When the X-AOpt hole was fed with a coflow channel with similar coolant mass flowrate, the overall cooling effectiveness was ϕ¯¯=0.44, i.e., 30% lower than when using the serpentine channel. Interestingly, adiabatic effectiveness measurements with the X-AOpt holes showed a more uniform hole-to-hole performance when using the serpentine channel compared to the coflow channel.

Engineering↗
DOE OSTI2021

Comparison of AlF 3 thin films grown by thermal and plasma enhanced atomic layer deposition

Films of aluminum fluoride (AlF 3 ) deposited by thermal and plasma enhanced atomic layer deposition (PEALD) have been compared using in situ multiwavelength ellipsometry (MWE) and monochromatic x-ray photoelectron spectroscopy (XPS). The AlF 3 films were grown using cyclic exposures of trimethylaluminum, hydrogen fluoride, and H radicals from a remote H 2 inductively coupled plasma. Films were characterized in situ using MWE and XPS for growth rate, film composition, and impurity incorporation. The MWE showed a growth rate of 1.1 and 0.7 Å per cycle, at 100 °C, for thermal and plasma enhanced ALD AlF 3 films, respectively. Carbon incorporation was below the XPS detection limit. The plasma enhanced ALD AlF 3 film showed the presence of Al-Al chemical states, in the Al 2p scans, suggesting the presence of Al-rich clusters with a concentration of 14%. The Al-rich clusters are thought to originate during the hydrogen plasma step of the PEALD process. Finally, the Al-rich clusters were not detected in thermal ALD AlF 3 films using the same precursors and substrate temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Radio-frequency magnetron sputter deposition of ultrathick boron carbide films

The deposition of thick B 4 C films with low residual stress by conventional direct-current magnetron sputtering is accompanied by the formation of dust particulates contaminating the target, chamber, and substrates and leading to the formation of nodular defects in films. Here, we demonstrate that the formation of particulates is greatly reduced during radio-frequency magnetron sputtering (RFMS). We systematically study properties of B 4 C films deposited by RFMS with a substrate temperature of 330 °C, a target-to-substrate distance of 10 cm, Ar working gas pressure in the range of 4.5–12.0 mTorr (0.6–1.6 Pa), and substrate tilt angles of 0°–80°. All films are x-ray amorphous. A columnar structure develops with increasing either Ar pressure or substrate tilt. For columnar films, the column tilt angle decreases with increasing Ar pressure, which we attribute to a corresponding increase in the width of the distribution of impact angles of deposition flux. In contrast to the Keller–Simmons rule, the deposition rate increases with increasing Ar pressure, which suggests a better coupling of the RF energy to the plasma processes that lead to target sputtering at higher pressures. There is a critical substrate tilt angle above which the total residual stress is close to zero. This critical substrate tilt angle is ~0° for an Ar pressure of 12 mTorr (1.6 Pa). The lower residual stress state, necessary for depositing ultrathick films, is characterized by a larger concentration of nanoscale inhomogeneities and decreased mechanical properties. Based on these results, RFMS deposition of 60-μm-thick B 4 C films is demonstrated.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Guided combinatorial synthesis and automated characterization expedites the discovery of hard, electrically conductive Pt x Au 1-x films

Sputter-deposited Pt-Au thin films have been reported to develop a hard, stable, nanocrystalline structure, yet little is known about how these characteristics vary with Pt x Au 1-x composition and process conditions. Toward this end, this document describes an extensive, combinatorial Pt-Au thin film library including characterized film compositions, structure, and properties. Complemented by kinematic Monte Carlo simulations of codeposition, a broad range of Pt x Au 1-x compositions (from x ~ 0.02 to 0.93) was first established by sputtering with varied magnetron powers and gun tilt angles. Further, the produced films were subsequently interrogated using automated nanoindentation, x-ray reflectivity, x-ray diffraction, atomic force microscopy, surface profilometry, four-point probe sheet resistance techniques, and wavelength dispersive spectroscopy in order to determine how hardness, modulus, density, surface roughness, structure, and resistivity vary with film stoichiometry and process parameters. Combinatorial films displayed an assortment of properties with the hardness of some films exceeding values reported previously for this material system. High hardness, high modulus, and low resistivity were generally attained when using increased deposition energy and reduced angle-of-incidence processes. Overall, the research identified promising, new Pt x Au 1-x compositions for future study and pinpointed strategies for improved deposition.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Synthesis and characterization of electron beam irradiation-induced damage in polycrystalline metal thin films

High-energy physics research, industrial sterilizing, and material processing depend extensively on electron beam accelerators. Exit windows are crucial components of such electron accelerator systems, maintaining vacuum integrity inside the machine while providing mechanical strength, thermal stability, and radiation resistance at the beam-target interface. In this study, thin metallic films of Ni, Ti, Cr, and V were explored for use in electron beam exit windows, and their properties were compared with the properties of their bulk counterparts. Simulation results of metal foils predicted Ti to exhibit less beam power dissipation compared to Ni. However, Ni possesses superior mechanical and structural properties compared to Ti. The performance of these films under electron beam irradiation was examined by depositing thin layers of these films on silicon and metallic substrates using magnetron sputtering and exposing them to e-beam irradiation in a controlled setup. The deposited films were subjected to a dose of approximately 66 kGy at a beam energy of 10 MeV and characterized prior to and postexposure to the beam using field emission scanning electron microscopy, atomic force microscopy, x-ray diffraction (XRD), and nanoindentation. Particular emphasis was given to characteristics like the grain structure, surface morphology, dislocation density, and hardness. XRD patterns revealed irradiation-induced changes in peak intensities, while the crystallinity remained largely unchanged. Nanoindentation results showed that the pristine and irradiated Ti and Ni films were twice as hard when compared to bulk Ti and Ni samples, regardless of the substrate type used (Si or bulk Ti, or Ni). These results emphasize the superior mechanical properties of thin metal films compared to their bulk counterparts. In conclusion, this study advances the optimization of thin film materials for robust and efficient e-beam applications, ensuring improved durability and operational reliability.

AFM↗
DOE OSTI2026

Atomic Layer Deposition (ALD) of Metal and Metal Oxide Films: A Surface Science Study (Final Report)

This is the final report for this project. The long-term objective of our project is to develop a general molecular-level picture of the surface chemistry associated with ALD processes. Our central hypothesis is that the chemistry of ALD precursors can differ significantly from that seen in solution. Awareness of such differences should provide general guidelines on what to watch for when synthesizing new ALD precursors and designing and optimizing new ALD processes, especially in terms of minimizing the incorporation of impurities in the growing films and of carrying out depositions under mild pressure and temperature conditions. The main objective of our research project has been to advance the fundamental knowledge of the surface chemistry of ALD precursors needed for the design and optimization of film deposition processes. A modern surface-science approach has been implemented to both elucidate the mechanism of the reactions of the precursors on the surface and characterize the composition and morphology of the growing films. In general, emphasis is being placed on: • Identifying the primary reactions that may lead to the deposition of clean films; •Identifying the secondary reactions that may help the ALD process, by, for instance, helping with the reduction (or oxidation) of the metal atom; • Identifying the secondary reactions that may lead to the deposition of undesirable impurities in the growing films; • Determining the kinetic parameters of the relevant surface reactions in order to define the optimum conditions for film deposition and to minimize impurity deposition. • Characterizing the nature of the resulting films, with focus on their stoichiometry and on the final oxidation states of the constituent elements; and • Using the information obtained to propose better precursors for given ALD processes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Atomic Layer Deposition of Nanolayered Carbon Films

In this paper, carbon thin films were grown using the plasma-enhanced atomic layer deposition (PE-ALD). Methane (CH4) was used as the carbon precursor to grow the carbon thin film. The grown film was analyzed by the high-resolution transmission electron micrograph (TEM), X-ray photoelectron spectroscopy (XPS) analysis, and Raman spectrum analysis. The analyses show that the PE-ALD-grown carbon film has an amorphous structure. It was found that the existence of defective sites (nanoscale holes or cracks) on the substrate of copper foil could facilitate the formation of nanolayered carbon films. The mechanism for the formation of nanolayered carbon film in the nanoscale holes was discussed. This finding could be used for the controlled growth of nanolayered carbon films or other two-dimensional nanomaterials while combining with modern nanopatterning techniques.

Xiao, Zhigang (ORCID:0000000215950565)↗
DOE OSTI2023

A Facile Aqueous Solution Route for the Growth of Chalcogenide Perovskite BaZrS 3 Films

The prototypical chalcogenide perovskite, BaZrS 3 (BZS), with its direct bandgap of 1.7–1.8 eV, high chemical stability, and strong light–matter interactions, has garnered significant interest over the past few years. So far, attempts to grow BaZrS 3 films have been limited mainly to physical vapor deposition techniques. Here, we report the fabrication of BZS thin films via a facile aqueous solution route of polymer-assisted deposition (PAD), where the polymer-chelated cation precursor films were sulfurized in a mixed CS 2 and Ar atmosphere. The formation of a single-phase polycrystalline BZS thin film at a processing temperature of 900 °C was confirmed by X-ray diffraction and Raman spectroscopy. The stoichiometry of the films was verified by Rutherford Backscattering spectrometry and energy-dispersive X-ray spectroscopy. The BZS films showed a photoluminescence peak at around 1.8 eV and exhibited a photogenerated current under light illumination at a wavelength of 530 nm. Temperature-dependent resistivity analysis revealed that the conduction of BaZrS 3 films under the dark condition could be described by the Efros–Shklovskii variable range hopping model in the temperature range of 60–300 K, with an activation energy of about 44 meV.

36 MATERIALS SCIENCE↗
NASA NTRS1971

Importance of combining convection with film cooling

The interaction of film and convection cooling and its effect on wall cooling efficiency is investigated analytically for two cooling schemes for advanced gas turbine applications. The two schemes are full coverage- and counterflow-film cooling. In full coverage film cooling, the cooling air issues from a large number of small discrete holes in the surface. Counterflow film cooling is a film-convection scheme with film injection from a slot geometry. The results indicate that it is beneficial to utilize as much of the cooling air heat sink as possible for convection cooling prior to ejecting it as a film.

Colladay, R. S.↗