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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

MBE growth and donor doping of coherent ultrawide bandgap AlGaN alloy layers on single-crystal AlN substrates

Single-crystal Aluminum Nitride (AlN) crystals enable the epitaxial growth of ultrawide bandgap Al(Ga)N alloys with drastically lower extended defect densities. Here, we report the plasma-MBE growth conditions for high Al-composition AlGaN alloys on single-crystal AlN substrates. An AlGaN growth guideline map is developed, leading to pseudomorphic Al x Ga 1–x N epitaxial layers with x ~0.6–1.0 Al contents at a growth rate of ~0.3 μm/h. These epitaxial layers exhibit atomic steps, indicating step flow epitaxial growth, and room-temperature band edge emission from ~4.5 to 5.9 eV. Growth conditions are identified in which the background impurity concentrations of O, C, Si, and H in the MBE layers are found to be very near or below detection limits. An interesting Si segregation and gettering behavior is observed at the epitaxial AlGaN/AlN heterojunction with significant implications for the formation and transport of 2D electron or hole gases. Well-controlled intentional Si doping ranging from ~2 × 10 17 to 3 × 10 19 atoms/cm 3 is obtained, with sharp dopant density transition profiles. In Si-doped Al 0.6 Ga 0.4 N epilayers, a room-temperature free electron concentration of ~3 × 10 19 /cm 3 , an electron mobility of ~27 cm 2 /V s, and an n-type resistivity of ~7.5 m Ω cm are obtained. Here, the implications of these findings on electronic and photonic devices on single-crystal AlN substrates are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Transport properties of polarization-induced 2D electron gases in epitaxial AlScN/GaN heterojunctions

AlScN is attractive as a lattice-matched epitaxial barrier layer for incorporation in GaN high electron mobility transistors due to its large dielectric constant and polarization. The transport properties of polarization-induced two-dimensional (2D) electron gas of densities of ∼2×10 13 /cm 2 formed at the AlScN–GaN interface is studied by Hall-effect measurements down to cryogenic temperatures. The 2D electron gas densities exhibit mobilities limited to ∼300 cm 2 /V s down to 10 K at AlScN/GaN heterojunctions. The insertion of a ∼2 nm AlN interlayer boosts the room temperature mobility by more than five times from ∼300 cm 2 /V s to ∼1573 cm 2 /V s, and the 10 K mobility by more than 20 times to ∼6980 cm 2 /V s at 10 K. These measurements provide guidelines to the limits of electron conductivities of these highly polar heterostructures.

42 ENGINEERING↗
DOE OSTI2023

Atomic scale interface engineering for realizing a perpendicularly magnetized CoFeB-based skyrmion hosting material

Néel-type magnetic skyrmions in perpendicularly magnetized systems have attracted considerable interest due to their potential in fundamental research on topological objects and spintronics applications. Various systems have been explored to study Néel-type magnetic skyrmions, including repeated magnetic multilayers, two-dimensional materials, and single magnetic thin-films. Among these, single magnetic thin-films, especially a CoFeB single layer, offers multiple benefits, such as reduced defect energy, high mobility, and easy integration with existing magnetoresistive random access memory technology. However, optimizing CoFeB-based skyrmion hosting materials remains challenging and requires further systematic and comprehensive investigation. Here, in this study, we examine the effect of atomic-scale interface engineering by inserting a Ta layer between the CoFeB/MgO interface on perpendicular magnetic anisotropy, saturation magnetization, and Dzyaloshinskii–Moriya interaction. Moreover, we provide a guideline for engineering material parameters and demonstrate the validity of atomic-scale interface engineering. Our findings contribute to the development of optimized CoFeB-based skyrmion hosting materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Parasitic conduction loss of lithium niobate on insulator platform

Thin-film lithium niobate on insulator (LNOI) has recently emerged as an exciting platform for nonlinear integrated photonic devices, drawing parallels with the impact of silicon on insulator (SOI) in the electronic device realm. While the influence of interfacial states of SOI on electronic device performance, particularly their contribution to parasitic radio frequency (RF) losses, is well-documented, this aspect remains relatively unexplored in LNOI, despite their shared silicon/oxide interface structure. Here, we investigate the RF loss arising from mobile charges at the silicon/oxide interface of the LNOI platform. We show that this parasitic conduction can be exacerbated, especially during plasma etching, and leads to substantial RF losses. Through strategic incorporation of a trap-rich poly-silicon layer at this interface, we effectively eliminate this parasitic conduction, resulting in the suppression of RF losses. This work establishes crucial guidelines for harnessing LNOI in applications such as high-frequency electro-mechanical devices, high-speed electro-optic modulators, and high-efficiency microwave-to-optics converters.

Physics↗
DOE OSTI2024

Avoiding pitfalls in molecular simulation of vapor sorption: Example of propane and isobutane in metal–organic frameworks for adsorption cooling applications

This study introduces recommendations for conducting molecular simulations of vapor adsorption, with an emphasis on enhancing the accuracy, reproducibility, and comparability of results. The first aspect we address is consistency in the implementation of some details of typical molecular models, including tail corrections and cutoff distances, due to their significant influence on generated data. We highlight the importance of explicitly calculating the saturation pressures at relevant temperatures using methods such as Gibbs ensemble Monte Carlo simulations and illustrate some pitfalls in extrapolating saturation pressures using this method. For grand canonical Monte Carlo (GCMC) simulations, the input fugacity is usually calculated using an equation of state, which often requires the critical parameters of the fluid. We show the importance of using critical parameters derived from the simulation with the same model to ensure internal consistency between the simulated explicit adsorbate phase and the implicit bulk phase in GCMC. We show the advantages of presenting isotherms on a relative pressure scale to facilitate easier comparison among models and with experiment. Extending these guidelines to a practical case study, we evaluate the performance of various isoreticular metal–organic frameworks (MOFs) in adsorption cooling applications. This includes examining the advantages of using propane and isobutane as working fluids and identifying MOFs with a superior performance.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Extended dynamic mode decomposition for model reduction in fluid dynamics simulations

High computational cost and storage/memory requirements of fluid dynamics simulations constrain their usefulness as a predictive tool. Reduced-order models (ROMs) provide a viable solution to this challenge by extracting the key underlying dynamics of a complex system directly from data. We investigate the efficacy and robustness of an extended dynamic mode decomposition (xDMD) algorithm in constructing ROMs of three-dimensional cardiovascular computations. Focusing on the ROMs' accuracy in representation and interpolation, we relate these metrics to the truncation rank of singular value decomposition, which underpins xDMD and other approaches to ROM construction. Our key innovation is to relate the truncation rank to the singular values of the original flow problem. This result establishes a priori guidelines for the xDMD deployment and its likely success as a means of data compression and reconstruction of the system's dynamics from dominant spatiotemporal structures present in the data.

Mechanics↗
DOE OSTI2025

Using system identification in modeling the yaw response of tail fins for small wind turbines with bearing friction

Here, we describe three main developments of our previous study of the nonlinear yaw dynamics of the tail fins for small wind turbines [Khedr et al., J. Renewable Sustainable Energy 16, 053305 (2024)]. First, the model constants derived from archived computational and experimental studies are adjusted by employing system identification (SI) to maximize the model's agreement with wind tunnel tests. This adjustment was done for high wind speeds, where yaw bearing friction can be ignored. When starting a turbine at low wind speed, however, friction can become important. Our second development is to implement a model for the frictional resistive torque and use SI to maximize its accuracy. These developments used wind tunnel experiments on generic delta, elliptical, and rectangular planforms that were described by Khedr et al. [J. Renewable Sustainable Energy 16, 053305 (2024)]. Since the aerodynamic and friction models employ a large number of constants, we describe ways to constrain the values using linearized solutions of the response equations for small and large yaw angles. Third, we test the generality of the aerodynamic and friction modeling using the complex planform from a commercial small turbine, for which limited theoretical and computational guidance is available in selecting the model constants. The model implemented with SI is shown to provide an accurate description of the yaw response of the complex planform. Guidelines are given for the use of wind tunnel tests to determine the model constants for tail fins of any planform.

17 WIND ENERGY↗
DOE OSTI2025

The impact of pulse width modulation on heat accumulation in AlGaN channel HEMTs

The poor thermal properties of Aluminum–Gallium Nitride (AlGaN) channel High Electron Mobility Transistors (HEMTs) on sapphire limit the device’s maximum switching frequency due to high channel temperatures. Extracting the correct thermal time constants can provide guidelines for the device’s safe frequency operation. This study experimentally quantifies the impact of pulse width and duty cycle on the transient thermal dynamics of multi-finger AlGaN channel HEMTs. In most transient thermal metrology, lock-in averaging approaches are leveraged to increase signal-to-noise ratio and measure the device’s relative temperature rise. Assuming no heat accumulation, the temperature rise is used to quantify the device’s thermal resistance under continued pulsed biasing. For devices grown on sapphire substrates, however, heat accumulation leads to elevated reference temperatures and causes the differential measurement to underestimate the peak temperature. This study demonstrates the capability of transient Gate Resistance Thermometry (tGRT) to measure the absolute temperature, which is required to precisely evaluate the device’s thermal resistance. When an absolute temperature measurement is not feasible (such as thermoreflectance imaging), a solution is proposed to derive the peak temperature under pulsed biasing based on the differential temperature under pulsing and the steady-state thermal resistance (which is typically easier to obtain). Finally, additional tGRT (without averaging) is performed to demonstrate the temperature-dependent thermal time constants required to minimize heat accumulation effects.

Field effect transistors↗
DOE OSTI2021

Nonlinear elasticity and damping govern ultrafast dynamics in click beetles

Many small animals use springs and latches to overcome the mechanical power output limitations of their muscles. Click beetles use springs and latches to bend their bodies at the thoracic hinge and then unbend extremely quickly, resulting in a clicking motion. When unconstrained, this quick clicking motion results in a jump. While the jumping motion has been studied in depth, the physical mechanisms enabling fast unbending have not. Here, we first identify and quantify the phases of the clicking motion: latching, loading, and energy release. We detail the motion kinematics and investigate the governing dynamics (forces) of the energy release. We use high-speed synchrotron X-ray imaging to observe and analyze the motion of the hinge’s internal structures of four Elater abruptus specimens. We show evidence that soft cuticle in the hinge contributes to the spring mechanism through rapid recoil. Using spectral analysis and nonlinear system identification, we determine the equation of motion and model the beetle as a nonlinear single-degree-of-freedom oscillator. Quadratic damping and snap-through buckling are identified to be the dominant damping and elastic forces, respectively, driving the angular position during the energy release phase. The methods used in this study provide experimental and analytical guidelines for the analysis of extreme motion, starting from motion observation to identifying the forces causing the movement. Here, the tools demonstrated here can be applied to other organisms to enhance our understanding of the energy storage and release strategies small animals use to achieve extreme accelerations repeatedly.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Engineering Li/Na selectivity in 12-Crown-4–functionalized polymer membranes

Significance Lithium is a key ingredient in batteries, which are integral components of next-generation automobiles, airplanes, grid energy storage, and electronic devices. Unfortunately, lithium extraction from natural sources is laborious, slow, and costly, motivating the search for more efficient isolation techniques. While polymeric membranes could reduce the cost of lithium recovery, current membrane materials lack sufficient lithium-ion selectivity. To address this challenge, we introduce a class of polymeric membranes that incorporate ion binding sites, which significantly increases the transport selectivity of LiCl over NaCl. These studies provide guidelines and practical considerations for incorporating specific interactants into polymers that mediate selective ion transport.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Generalized scaling of spin qubit coherence in over 12,000 host materials

Significance Atomic defects in solid-state materials are promising candidates as quantum bits, or qubits. New materials are actively being investigated as hosts for new defect qubits; however, there are no unifying guidelines that can quantitatively predict qubit performance in a new material. One of the most critical property of qubits is their quantum coherence. While cluster correlation expansion (CCE) techniques are useful to simulate the coherence of electron spins in defects, they are computationally expensive to investigate broad classes of stable materials. Using CCE simulations, we reveal a general scaling relation between the electron spin coherence time and the properties of qubit host materials that enables rapid and quantitative exploration of new materials hosting spin defects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A molecular view of peptoid-induced acceleration of calcite growth

The extensive deposits of calcium carbonate (CaCO 3 ) generated by marine organisms constitute the largest and oldest carbon dioxide (CO 2 ) reservoir. These organisms utilize macromolecules like peptides and proteins to facilitate the nucleation and growth of carbonate minerals, serving as an effective method for CO 2 sequestration. However, the precise mechanisms behind this process remain elusive. In this study, we report the use of sequence-defined peptoids, a class of peptidomimetics, to achieve the accelerated calcite step growth kinetics with the molecular level mechanistic understanding. By designing peptoids with hydrophilic and hydrophobic blocks, we systematically investigated the acceleration in step growth rate of calcite crystals using in situ atomic force microscopy (AFM), varying peptoid sequences and concentrations, CaCO 3 supersaturations, and the ratio of Ca 2+ / HCO 3 − . Mechanistic studies using NMR, three-dimensional fast force mapping (3D FFM), and isothermal titration calorimetry (ITC) were conducted to reveal the interactions of peptoids with Ca 2+ and HCO 3 − ions in solution, as well as the effect of peptoids on solvation and energetics of calcite crystal surface. Our results indicate the multiple roles of peptoid in facilitating HCO 3 − deprotonation, Ca 2+ desolvation, and the disruption of interfacial hydration layers of the calcite surface, which collectively contribute to a peptoid-induced acceleration of calcite growth. These findings provide guidelines for future design of sequence-specific biomimetic polymers as crystallization promoters, offering potential applications in environmental remediation (such as CO 2 sequestration), biomedical engineering, and energy storage where fast crystallization is preferred.

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

Continuous Integration, In-Code Documentation, and Automation for Nuclear Quality Assurance Conformance

The Multiphysics Object Oriented Simulation Environment (MOOSE) is an open-source, finite element framework for solving highly coupled sets of nonlinear equations. The development of the framework and applications occurs concurrently using an agile, continuous-integration software package. Included in the framework is an in-code, extensible documentation system. Using these two tools in union with the repository management tools GitHub and GitLab, a software quality plan was created and followed such that MOOSE and a MOOSE-based application (BISON) have been shown to meet the American Society of Mechanical Engineers’ Nuclear Quality Assurance-1 standard. The approach relies heavily on automation for both testing and documentation. The resulting effort demonstrates that a rigorous software quality plan may be implemented that incurs a minimal impact on day-to-day development of the software, satisfying the stringent guidelines necessary to operate the software in a safety function within a nuclear facility.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Evaluating Methods of Software Bill of Materials Generation to Enhance Nuclear Power Plant Cybersecurity

Instrumentation and control (I&C) systems in nuclear power plants (NPPs) are potential targets of cyberattacks and can prove deleterious for the safety of the NPPs. A Software Bill of Materials (SBOM) provides a detailed list of the various components and their dependencies in software, which helps in vulnerability and risk assessment for cyber hygiene and situational awareness. For an NPP, the process of generating an accurate SBOM report can be complex due to the legacy systems and firmware binaries involved. While most current SBOM tools are focused more on modern internet technology software, this research provides insights and guidelines for an NPP to generate an accurate and efficient SBOM. Here, the paper proposes a new methodology to help NPPs categorize software and use appropriate tools to generate SBOMs for their digital I&C systems.

SBOM↗
DOE OSTI2020

Progress Toward Simulating Departure from Nucleate Boiling at High-Pressure Applications with Selected Wall Boiling Closures

Recently, a Eulerian-based two-fluid computational fluid dynamics (CFD) framework with a wall heat flux partitioning approach has been intensively investigated for departure from nucleate boiling (DNB) simulation under the U.S. Department of Energy–funded Consortium for Advanced Simulation of Light Water Reactors (CASL) program. Understanding of the DNB characteristics over a range of pressurized water reactor–like operating conditions and accurate prediction of boiling crisis in the nuclear power system have been grand challenges because of the large impact of DNB on reactor safety and operational economics. The ultimate goal of this task in the CASL program is to introduce a robust multiphase CFD–based DNB modeling framework that is capable of characterizing an entire boiling history in which the wall boiling mode experiences the following through multiple stages of heat transfer mode: (1) single-phase convective heat transfer, (2) nucleate boiling heat transfer, and (3) identification of the departure of nucleate boiling. To validate the CASL boiling model, we have benchmarked simulated DNB over three different flow channel configurations (pipe flow, 5 × 5 fuel bundle with mixing vane tests, and 5 × 5 fuel bundle without mixing vane tests) against experimental measurements, and the validation result with open literature is reported. The DNB detection criteria in the simulation are checked by monitoring the peak wall temperature, wall dryout factor, and net energy balance. In addition to the DNB performance test, some preliminary sensitivity results on closure model selection are reported to address the prediction capability of local void profile against measurements. The boiling simulation tested in this study exhibits a maximum deviation of 24% from the measured DNB value in a high-pressure (i.e., 138 bars) subcooled pipe flow test. The ranges of operating conditions are as follows: 1650 to 2650 kg/m 2 ·s for mass flux and 8.5 to 96 K for subcooled inlet temperature. The deviation is even reduced to 7% when the subcooled temperature is less than 40 K. Besides accuracy, base practice guidelines for DNB detection criteria are tested by monitoring three simulation variables: (1) maximum wall temperature, (2) wall dryout factor (i.e., K-value), and (3) energy balance. Numerical robustness of DNB simulation is largely achieved in most of the validation test except for a few high subcooled test cases.

42 ENGINEERING↗
DOE OSTI2022

Document-Based Nuclear Archaeology

Deeper reductions in the nuclear arsenals will require better understanding of historic fissile material management and production. The concept of “nuclear archaeology” has been considered since the 1990s to provide the tools and methods to develop independent production estimates, primarily based on nuclear forensic techniques. Here, we propose to add a framework for reconstructing the history of a nuclear program that complements traditional nuclear archaeology techniques by examining the role of operating records to support such an effort. As a test case, we use the JEEP II reactor, a 2 MW civilian research reactor at Norway’s Institute for Energy Technology (IFE), in operation for more than fifty years, however, recently shut down permanently. We have collected, analyzed, and started to preserve the reactor’s operating records, which exist on both analog and digital media, and to simulate parts of its history using OpenMC/ONIX neutronics calculations. Here, a particular focus of this project has been on digital data curation and preservation to confirm and maintain the integrity, authenticity, and provenance of these records. In developing guidelines for best practices that conform to existing standards for long-term digital preservation and curation, we hope this project can help lay the basis for future nuclear archaeology efforts to support nuclear arms control and disarmament.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2025

Parametric Finite Element Analysis of Naturally Corroded Steel Specimens Using 3D Surface Laser Scans

Corrosion is considered a uniform thickness reduction design guideline of the maritime industry. However, additionally, the corroded and irregular morphology of the surface affects the steel's load-bearing capacity and its impact on the strength and elongation behaviour of the steel is not yet fully understood. These effects on the local behaviour of steel structures under tensile loading were investigated with tensile tests on naturally corroded steel specimens and nonlinear finite element simulations including the corroded surface morphology with a uniform surface idealation. The models also include the deformed specimen shape. The developed approach led to highly accurate parametric finite element models predicting the ultimate tensile strength and longitudinal position of fracture. The results show that all included aspects are essential for accurate simulations, while solely the maximum available surface resolution was not as decisive.

corrosion↗
DOE OSTI2022

A high-fidelity building performance simulation test bed for the development and evaluation of advanced controls

We present an open-source building performance simulation test bed, the Advanced Controls Test Bed (ACTB), that interfaces high-fidelity Spawn of EnergyPlus building models, with advanced controllers implemented in Python. Additionally, the ACTB leverages the Building Optimization Testing and Alfalfa platforms for managing simulations, providing an external clock, a representational state transfer (REST) application programming interface (API), and key performance indicators for evaluating the effectiveness of control strategies. The REST API allows the development of external controllers programmed in languages such as Python, which provides flexibility and a rich choice of scientific libraries for designing control sequences. We present three test cases based on the U.S. Department of Energy's Reference Small Office Building to demonstrate the ACTB's capabilities: (a) rule-based controls compliant with ASHRAE Guideline 36 control sequences; (b) an economic model predictive control implemented using do-mpc; and (c) a deep Q-network reinforcement learning agent implemented using OpenAI Gym.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗