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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Handbook of Molecular Beam Epitaxy of Oxide Materials: Epitaxial Complex Oxide Growth on Semiconductors

This chapter covers the epitaxy of complex oxides on common inorganic semiconductors. The chapter opens with an introduction, motivating the subject and highlighting key general challenges (Section 6.1). We then proceed to describe the general steps of the growth procedure in Section 6.2, which concludes with an overall discussion about trade-offs and expectation management, with an emphasis on the oxide–semiconductor interface. From there, the text describes oxide growth on the common semiconductors, starting with silicon (Section 6.3), where surface reactions and oxidation are the most challenging aspects. Oxide epitaxy on germanium is described in Section 6.4, which is a less challenging oxide growth scheme on semiconductors. Section 6.5 describes oxide epitaxy on gallium arsenide, one of the more challenging schemes, where interface stability and surface preparation pose key challenges. Finally, in Section 6.6, oxide epitaxy on gallium nitride is described, where the lattice mismatch takes the stage as the key challenge. Altogether, this chapter aims to provide the reader with the practical knowledge, tactics and strategies for oxide epitaxy on semiconductors.

Demkov, Alexander A↗
DOE OSTI2024

Final Technical Report - Rapid Surface Microanalysis using a Low Temperature Plasma

This project focused on improving our current understanding and scientific knowledge in the area of plasma-surface interactions and plasma assisted material synthesis related to advanced microelectronics and nanotechnology. Current challenges include: controlling the interaction of Low Temperature Plasma (LTP) with a single layer of atoms to manufacture integrated circuits, continued miniaturization of integrated circuits, LTP processing of material surfaces and thin films to enable industrial scale fabrication of advanced microelectronics, synthesis of new materials, nanomaterials, nanotubes, and complex materials, Technology developed in this subtopic is of value to either (i) enable scans of surfaces (~1 sq. cm area) using various microscopies (electron, optical, other) at high resolution (micron or sub-micron resolution) rapidly (hours or days rather than years to complete a high-resolution scan of such a large surface area), or (ii) enable scans of surfaces (~1 sq. cm area) using various microscopies (electron, optical, other) at relatively low resolution rapidly, then apply algorithms to select spots for micron-scale imaging. Sputtering occurs when particles of a solid material are ejected from its surface by energetic particles from a plasma. While the degradation of the solid material and the subsequent deposition of the ejected material onto vulnerable surfaces are the usual subjects of sputtering studies, plasma science has yet to be combined with sputtering to create new diagnostics devices and systems. Small changes in the design of the plasma discharge device make it possible to create broad plasma beams for rapid scanning or small plasma beams to obtain the distribution of ejected elements with micron resolution. In the high-resolution use, the ion flux is extracted from the gas-discharge plasma and focused by a spherical emission surface to micron sizes onto the target specimen, providing very local sputtering and local elemental analysis. We call this “self-focusing”. The radiation from the excited and ionized sputtered atoms is recorded by a spectrometer through a window and fiberglass cable and analyzed with standard software packages used for optical glow discharge spectroscopy. Computer simulations of beam formation were used to verify and optimize the designs to be tested. A prototype was designed, constructed, and used to start experiments of beam formation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1997

An Efficient Implementation of the GMC Micromechanics Model for Multi-Phased Materials with Complex Microstructures

An efficient implementation of the generalized method of cells micromechanics model is presented that allows analysis of periodic unidirectional composites characterized by repeating unit cells containing thousands of subcells. The original formulation, given in terms of Hill's strain concentration matrices that relate average subcell strains to the macroscopic strains, is reformulated in terms of the interfacial subcell tractions as the basic unknowns. This is accomplished by expressing the displacement continuity equations in terms of the stresses and then imposing the traction continuity conditions directly. The result is a mixed formulation wherein the unknown interfacial subcell traction components are related to the macroscopic strain components. Because the stress field throughout the repeating unit cell is piece-wise uniform, the imposition of traction continuity conditions directly in the displacement continuity equations, expressed in terms of stresses, substantially reduces the number of unknown subcell traction (and stress) components, and thus the size of the system of equations that must be solved. Further reduction in the size of the system of continuity equations is obtained by separating the normal and shear traction equations in those instances where the individual subcells are, at most, orthotropic. The reformulated version facilitates detailed analysis of the impact of the fiber cross-section geometry and arrangement on the response of multi-phased unidirectional composites with and without evolving damage. Comparison of execution times obtained with the original and reformulated versions of the generalized method of cells demonstrates the new version's efficiency.

Pindera, Marek-Jerzy↗
NASA NTRS2007

A Method to Perform Direct Oxygen Analysis on Lunar Simulants and Other Complex Oxide Materials

An essential requirement for making space travel and long term missions more efficient and affordable to NASA includes finding innovative ways to supply oxygen for life support and propulsion. In this experiment, carrier gas hot extraction was investigated as a possible method for measuring the oxygen from samples of lunar soil simulants before and after oxygen extraction. The determination of oxygen using the R0600 Oxygen Determinator is usually limited to oxides with low oxygen concentrations, but after the manipulation of certain furnace operating parameters such as analysis time and ramp rate, the R0600 was used to determine the oxygen content of high concentration oxides such as Fe 2O3 , Al2O3 , and SiO2.

Santiago-Maldonado, Edgardo↗
DOE OSTI2025

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Applications to Materials for Catalysis and Electrochemistry

Modeling complex materials using high-fidelity, ab initio methods at low cost is a fundamental goal for quantum chemical software packages. The GW approximation and random phase approximation (RPA) provide a unified description of both electronic structure and total energies using the same physics in a many-body perturbative approach that can be more accurate than generalized-gradient density functional theory (DFT) methods. However, GW/RPA implementations have historically been limited to either specific materials classes or application toward small chemical systems. Here, the static subspace approximation allows for reduced cost full-frequency GW/RPA calculations and has previously been benchmarked thoroughly for GW calculations. Here, we describe our approach to including partial occupations of electronic orbitals in full-frequency GW and RPA calculations for the study of electrocatalysts. We benchmarked RPA total energy calculations using the subspace approximation across a diverse test suite of materials for a variety of computational parameters. The benchmarking quantifies the impact of different extrapolation procedures for representing the static polarizability at infinite screened cutoff, and shows that using screened cutoffs above 20-25 Ryd result in diminishing accuracy returns for predicting RPA total energies. Additionally, for moderately sized electrocatalytic models, 2-3 times fewer computational resources are used to compute RPA total energies by representing the static polarizability with 20-30% of the static subspace basis, with an error of approximately 0.01 eV or better in RPA adsorption energy calculations. Finally, we show that for these electrochemical models RPA can shift DFT adsorption energy shifts by up to 0.5 eV and that GW can frequently shift DFT eigenvalues of surface and adsorbate states by approximately 0.5-1 eV.

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

Towards accurate prediction of configurational disorder properties in materials using graph neural networks

Abstract The prediction of configurational disorder properties, such as configurational entropy and order-disorder phase transition temperature, of compound materials relies on efficient and accurate evaluations of configurational energies. Previous cluster expansion methods are not applicable to configurationally-complex material systems, including those with atomic distortions and long-range orders. In this work, we propose to leverage the versatile expressive capabilities of graph neural networks (GNNs) for efficient evaluations of configurational energies and present a workflow combining attention-based GNNs and Monte Carlo simulations to calculate the disorder properties. Using the dataset of face-centered tetragonal gold copper without and with local atomic distortions as an example, we demonstrate that the proposed data-driven framework enables the prediction of phase transition temperatures close to experimental values. We also elucidate that the variance of the energy deviations among configurations controls the prediction accuracy of disorder properties and can be used as the target loss function when training and selecting the GNN models. The work serves as a fundamental step toward a data-driven paradigm for the accelerated design of configurationally-complex functional material systems.

Chemistry↗
DOE OSTI2020

Materials and Fuels Complex Operations Management Improvement Strategy

The Materials and Fuels Complex (MFC) has experienced substantial growth in terms of staff, research, and production in recent years. MFC operational performance has effectively kept pace with this growth. However, to capture the continuous improvement actions needed to improve effectiveness and increase the efficiency of our management systems, a broad operations management strategy is necessary. The MFC Operations Management Improvement (OMI) Strategy is complementary to the MFC Five-Year Mission and Investment Strategies and the MFC Management Plan. The OMI strategy is structured to address the management systems outlined in the Nuclear Facility Management Standard Operations Model. Each management system is evaluated independently in a chapter that describes the prior 5 years of performance improvement, a description of improvement actions for the MFC staff that directly perform within or contribute to the management system, process improvements, and any needed equipment improvements. Additional chapters are added to address subject areas not formally described in the standard operations model. The OMI strategy actions are structured to have cross cutting impacts for improvements pertaining to the entire directorate or a single division. All division improvement agendas are aligned to the OMI strategy.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Tailoring Molecular Space to Navigate Phase Complexity in Cs-Based Quasi-2D Perovskites via Gated-Gaussian-Driven High-Throughput Discovery

Cesium-based quasi-2D halide perovskites (HPs) offer promising functionalities and low-temperature manufacturability, suited to stable tandem photovoltaics. However, the chemical interplays between the molecular spacers and the inorganic building blocks during crystallization cause substantial phase complexities in the resulting matrices. To successfully optimize and implement the quasi-2D HP functionalities, a systematic understanding of spacer chemistry, along with the seamless navigation of the inherently discrete molecular space, is necessary. Herein, by utilizing high-throughput automated experimentation, the phase complexities in the molecular space of quasi-2D HPs are explored, thus identifying the chemical roles of the spacer cations on the synthesis and functionalities of the complex materials. Furthermore, a novel active machine learning algorithm leveraging a two-stage decision-making process, called gated Gaussian process Bayesian optimization is introduced, to navigate the discrete ternary chemical space defined with two distinctive spacer molecules. Through simultaneous optimization of photoluminescence intensity and stability that “tailors” the chemistry in the molecular space, a ternary-compositional quasi-2D HP film realizing excellent optoelectronic functionalities is demonstrated. Finally, this work not only provides a pathway for the rational and bespoke design of complex HP materials but also sets the stage for accelerated materials discovery in other multifunctional systems.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Physical interpretation and development of ultrasonic nondestructive evaluation techniques applied to the quantitative characterization of textile composite materials

In this Progress Report, we describe our continuing research activities concerning the development and implementation of advanced ultrasonic nondestructive evaluation methods applied to the inspection and characterization of complex composite structures. We explore the feasibility of implementing medical linear array imaging technology as a viable ultrasonic-based nondestructive evaluation method to inspect and characterize complex materials. As an initial step toward the application of linear array imaging technology to the interrogation of a wide range of complex composite structures, we present images obtained using an unmodified medical ultrasonic imaging system of two epoxy-bonded aluminum plate specimens, each with intentionally disbonded regions. These images are compared with corresponding conventional ultrasonic contact transducer measurements in order to assess whether these images can detect disbonded regions and provide information regarding the nature of the disbonded region. We present a description of a standoff/delay fixture which has been designed, constructed, and implemented on a Hewlett-Packard SONOS 1500 medical imaging system. This standoff/delay fixture, when attached to a 7.5 MHz linear array probe, greatly enhances our ability to interrogate flat plate specimens. The final section of this Progress Report describes a woven composite plate specimen that has been specially machined to include intentional flaws. This woven composite specimen will allow us to assess the feasibility of applying linear array imaging technology to the inspection and characterization of complex textile composite materials. We anticipate the results of this on-going investigation may provide a step toward the development of a rapid, real-time, and portable method of ultrasonic inspection and characterization based on linear array technology.

Miller, James G.↗
DOE OSTI2023

High-throughput printing of combinatorial materials from aerosols

The development of new materials and their compositional and microstructural optimization are essential in regard to next-generation technologies such as clean energy and environmental sustainability. However, materials discovery and optimization have been a frustratingly slow process. The Edisonian trial-and-error process is time consuming and resource inefficient, particularly when contrasted with vast materials design spaces 1 . Whereas traditional combinatorial deposition methods can generate material libraries 2,3 , these suffer from limited material options and inability to leverage major breakthroughs in nanomaterial synthesis. Here we report a high-throughput combinatorial printing method capable of fabricating materials with compositional gradients at microscale spatial resolution. In situ mixing and printing in the aerosol phase allows instantaneous tuning of the mixing ratio of a broad range of materials on the fly, which is an important feature unobtainable in conventional multimaterials printing using feedstocks in liquid–liquid or solid–solid phases 4–6 . We demonstrate a variety of high-throughput printing strategies and applications in combinatorial doping, functional grading and chemical reaction, enabling materials exploration of doped chalcogenides and compositionally graded materials with gradient properties. The ability to combine the top-down design freedom of additive manufacturing with bottom-up control over local material compositions promises the development of compositionally complex materials inaccessible via conventional manufacturing approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Measuring accurate optical constants of uranium minerals for use in optical modeling of infrared spectra

Knowledge of the bulk optical constants n and k of solids or liquids allows researchers to accurately predict the absorption, reflection, and scattering properties of materials for different physical forms. Indeed, chemically complex materials such as minerals can have an almost limitless variety of morphologies, particle sizes, shapes, and compositions, but the optical properties of such species can be predicted if the optical constants are known. For species such as minerals, however, there can be additional challenges due to e.g. hydration or dehydration during the course of the optical constants measurement. Here, we describe the protocols to obtain the bulk optical constants n and k of uranium-bearing minerals and ores such as uraninite or autunite. If quality n and k data are at hand, the (infrared) reflectance spectra can be predicted for different particle sizes and morphologies and the modeling results for various scenarios can be derived.

infrared (IR) spectroscopy, optical constants, ura↗
DOE OSTI2025

X-ray Transient Absorption Spectroscopy Reveals Light Responses of Cobalt Centers in Co-Pi OER Catalytical Devices under Electrochemical Biases

Here, operando X-ray transient absorption measurements were successfully performed for the first time on the Co-Pi catalyst, confirming a photoreduction in Co-Pi under 400 nm blue light excitation. This provides key insights into spectroelectrochemical mechanistic studies of relevant oxygen evolution catalysts and guidance for photocatalysis using these metal oxides. Limiting blue-light exposure of these films should allow for better self-healing and higher turnover in photon-driven water oxidation. These results also demonstrate the importance of performing XTA measurements under operating conditions. Further development of this technique will allow for analysis of complex materials such as tethered molecules on surfaces and in complex device architectures to yield beneficial data for applied materials.

electrochemical cells↗
DOE OSTI2021

Double-Site Substitution of Ce into (Ba, Sr)MnO 3 Perovskites for Solar Thermochemical Hydrogen Production

Solar thermochemical hydrogen production (STCH) is a renewable alternative to hydrogen production using fossil fuels. While serial bulk experimental methods can accurately measure STCH performance, screening chemically complex materials systems for new promising candidates is more challenging. Here we identify double-site Ce-substituted (Ba,Sr)MnO 3 oxide perovskites as promising STCH candidates using a combination of bulk synthesis and high-throughput thin-film experiments. The Ce substitution on the B-site in 10H-BaMnO 3 and on the A-site in -SrMnO 3 leads to 2–3 times higher hydrogen production compared to CeO 2 , but these bulk single-site substituted perovskites suffer from incomplete reoxidation. Double-site Ce substitution on both A- and B-sites in (Ba,Sr)MnO 3 thin films increases Ce solubility and extends the stability of 10H and 3C structures, which is promising for their thermochemical reversibility. This study demonstrates a high-throughput experimental method for screening complex oxide materials for STCH applications.

08 HYDROGEN↗
DOE OSTI2020

Combinatorial Synthesis of Oxysulfides in the Lanthanum–Bismuth-Copper System

Establishing synthesis approaches for a target material constitutes a grand challenge in materials research, which is compounded with use-inspired specifications on the format of the material. Solar photochemistry using thin film materials is a promising technology for which many complex materials are being proposed, and the present work describes application of combinatorial methods to explore the synthesis of predicted La–Bi–Cu oxysulfide photocathodes, in particular alloys of LaCuOS and BiCuOS. The variation in concentration of three cations and two anions in thin film materials, and crystallization thereof, is achieved by a combination of reactive sputtering and thermal processes including reactive annealing and rapid thermal processing. Composition and structural characterization establish composition-processing-structure relationships that highlight the breadth of processing conditions required for synthesis of LaCuOS and BiCuOS. The relative irreducibility of La oxides and limited diffusion indicate the need for high temperature processing, which conflicts with the temperature limits for mitigating evaporation of Bi and S. Collectively the findings indicate that alloys of these phases will require reactive annealing protocols that are uniquely tailored to each composition, motivating advancement of dynamic processing capabilities to further automate discovery of synthesis routes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗