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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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Comparative investigations of multi-fidelity modeling on performance of electrostatically-actuated cracked micro-beams

Silicon is a commonly used material for the fabrication of beams for use in micro-electrical-mechanical systems (MEMS). Although silicon is a brittle material, it has been shown to accumulate fatigue damage at the micro-scale. Understanding the effect this has on the overall device performance is critical to the design of reliable devices. Analytical methods for modeling damage provide expedient results but are limited by broad modeling assumptions. Numerical models account for more detailed physical phenomena but can be computationally intensive. In this work, two different crack scenarios are modeled using both analytical techniques and 3D computational simulations. First, the effects of a single surface crack on the static deflection and natural frequency of an electrostatically actuated micro-beam are formulated and compared. Then, a new method for approximating damage associated with realistic distributed crack networks is formulated for use in an analytical model and numerical simulations. A method for utilizing experimentally derived crack statistics to inform the analytical and numerical distributed crack models is developed. Good agreement between the analytical and numerical models is obtained for both crack scenarios. Altogether, these models can be used to effectively simulate a variety of damage and fatigue behaviors in silicon-based MEMS devices.

42 ENGINEERING↗
DOE OSTI2021

Dynamics of voltage-driven oscillating insulator-metal transitions

Recent experiments demonstrated emerging alternating insulator and metal phases in Mott insulators actuated by a direct bias voltage, leading to oscillating voltage outputs with characteristic frequencies. Here, we develop a physics-based nonequilibrium model to describe the dynamics of oscillating insulator-metal phase transitions and experimentally validate it using a VO 2 device as a prototype. The oscillation frequency is shown to scale monotonically with the bias voltage and series resistance and terminate abruptly at lower and upper device-dependent limits, which are dictated by the nonequilibrium carrier dynamics. Here, we derive an approximate analytical expression for the dependence of the frequency on the device operating parameters, which yields a fundamental limit to the frequency and may be utilized to provide guidance to potential applications of insulator-metal transition materials as building blocks of brain-inspired non-von Neumann computers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Low-damage electron beam lithography for nanostructures on Bi 2 Te 3 -class topological insulator thin films

Nanostructured topological insulators (TIs) have the potential to impact a wide array of condensed matter physics topics, ranging from Majorana physics to spintronics. However, the most common TI materials, the Bi 2 Se 3 family, are easily damaged during nanofabrication of devices. In this paper, we show that electron beam lithography performed with a 30 or 50 kV accelerating voltage—common for nanopatterning in academic facilities—damages both nonmagnetic TIs and their magnetically doped counterparts at unacceptable levels. We additionally demonstrate that electron beam lithography with a 10 kV accelerating voltage produces minimal damage detectable through low-temperature electronic transport. In conclusion, although reduced accelerating voltages present challenges in creating fine features, we show that with careful choice of processing parameters, particularly the resist, 100 nm features are reliably achievable.

42 ENGINEERING↗
DOE OSTI2021

The impact of interfacial Si contamination on GaN-on-GaN regrowth for high power vertical devices

The development of gallium nitride (GaN) power devices requires a reliable selective-area doping process, which is difficult to achieve because of ongoing challenges associated with the required etch-then-regrow process. The presence of silicon (Si) impurities of unclear physical origin at the GaN regrowth interface has proven to be a major bottleneck. Furthermore, this paper investigates the origin of Si contamination at the epitaxial GaN-on-GaN interface and demonstrates an approach that markedly reduces its impact on device performance. An optimized dry-etching approach combined with UV-ozone and chemical etching is shown to greatly reduce the Si concentration levels at the regrowth interface, and a significant improvement in a reverse leakage current in vertical GaN-based p–n diodes is achieved.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Physical Layer Security at a Point-to-Point MIMO System With 1-Bit DACs and ADCs

Low-resolution converters reduce the power consumption of wireless devices and help enable large energy-efficient arrays. In this letter, we evaluate the secrecy rate for the extreme case of 1-bit single-user multiple-input multiple-output systems following two signaling approaches. In the first method, the system uses discrete signaling. In the second, the system combines Gaussian signaling with artificial noise alongside power allocation. In the first case, we give a closed-form expression of the secrecy rate and propose an algorithm that provides near-optimal results for low signal-to-noise ratios (SNRs). Further, in the second scenario, depending on the channel state information, we suggest different precoding plans and derive a secrecy rate lower bound. At low SNR, power is allocated to the main signal. Only at high SNR is optimal power allocation effective. Moreover, knowing the eavesdropper channel greatly improves the system’s secrecy.

1-bit digital-to-analog (DAC) and analog-to-digita↗
DOE OSTI2023

G4CMP: Condensed matter physics simulation using the G$\scriptsize{\mathrm{EANT}}$4 toolkit

G4CMP simulates phonon and charge transport in cryogenic semiconductor crystals using the Geant4 toolkit. The transport code is capable of simulating the propagation of acoustic phonons as well as electron and hole charge carriers. Herein processes for anisotropic phonon propagation, oblique charge-carrier propagation, and phonon emission by accelerated charge carriers are included. The simulation reproduces theoretical predictions and experimental observations such as phonon caustics, heat-pulse propagation times, and mean charge-carrier drift velocities. In addition to presenting the physics and features supported by G4CMP, this report outlines example applications from the dark matter and quantum information science communities. These communities are applying G4CMP to model and design devices for which the energy transported by phonons and charge carriers is germane to the performance of superconducting instruments and circuits placed on silicon and germanium substrates. The G4CMP package is available to download from GitHub: github.com/kelseymh/G4CMP.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Simulating Superconducting Devices in Novel Materials Using the G4CMP Simulation Toolkit

Understanding the kinematics of phonons and charge propagation in superconducting devices is crucial for conducting low-threshold dark matter searches and minimizing correlated errors in superconducting qubits. For nearly a decade, the Geant4 Condensed Matter Physics (G4CMP) package, originally developed for the Cryogenic Dark Matter Search (CDMS) experiment, has been limited to simulating charge and phonon transport in silicon and germanium materials. In this work, we have expanded the capabilities of G4CMP to include novel substrate materials such as sapphire (Al2O3), Gallium Arsenide (GaAs), Lithium Fluoride (LiF), Calcium Tungstate (CaWO4), and Calcium Fluoride (CaF2). We demonstrate the use of this toolkit in generating phonon transport properties for these materials and compare the results with experimentally determined values where available. Additionally, we explore the performance of superconducting devices utilizing these materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Chapter 3 - Harvesting Thermal Energy with Ferroelectric Materials

Thermal energy is considered the ubiquitous form of energy as all other forms of energy ultimately degrade to thermal energy. Thermal to electrical energy conversion is currently an important method for electricity generation. The traditional power cycles, however, become technically and economically unviable when heat source temperature reduces below 100 °C. Thermal energy harvesting has been proposed as a viable alternative for low-grade thermal to electrical energy conversion. Thermal energy harvesting is a method of generating electricity using temperature-induced variations in material properties. It is particularly useful when the heat sources are available free-of-cost, either in the form of natural heat or waste heat. While there are several thermal energy harvesting techniques, pyroelectricity is the most promising as it can be used in situations where spatial thermal gradients are difficult to establish or the temperature of the heat source is changing. Despite the fact that the pyroelectric effect in ferroelectric materials has been known for past several decades, thermal energy harvesting using ferroelectric materials has not been much explored in the literature. In this chapter, we would explore various aspects of thermal energy harvesting using ferroelectric materials. We have first established the physics behind ferroelectricity, then provided a detailed description on ferroelectric thermal energy harvesting, discussed various ferroelectric thermodynamic cycles and devices proposed in the literature, and finally described various other emerging applications of ferroelectricity.

DIRECT ENERGY CONVERSION,MATERIALS SCIENCE,OTHER I↗
DOE OSTI2025

On the validity and limitations of 1D model for heat and mass transfer performance evaluation in a multilayer binder-free desiccant dehumidifier: isothermal dehumidification with internal cooling

Efficient humidity control is essential for maintaining indoor thermal comfort, yet conventional vapor-compression-based dehumidifiers are energy-intensive. Employing separate sensible and latent cooling through desiccant-coated heat exchangers (DCHEs) combined with evaporative coolers offers energy savings of up to 80 % compared to conventional systems. However, the dehumidification performance of DCHEs remains limited due to the use of polymer binders for coating desiccant materials onto heat exchange surfaces. In our previous study, we developed a multilayer fixed-bed binder-free desiccant dehumidifier (MFBDD) that demonstrated high dehumidification capacity and low pressure drop compared to rotary desiccant wheels. Nevertheless, its potential for further enhancement through internal cooling and the use of step-shaped adsorption isotherms has not been explored. In this study, a physics-based one-dimensional (1D) transient model is developed and validated to capture the coupled heat and mass transfer processes in the MFBDD and extended to simulate internal cooling using a high-capacity composite metal–organic framework, MIL-101/GO-6 (water uptake ≈1.6 g/g within 35–47 % RH). The model enables detailed analysis of local air and bed temperature dynamics and quantifies how internal cooling affects the dehumidification performance under a wide range of operating conditions. Results show that integrating internal cooling and using MIL-101/GO-6 enhance mass adsorbed, moisture removal capacity, and dehumidification effectiveness by 50 %–99 % compared with the M.S. Gel baseline. The study further reveals that achieving near-isothermal operation requires simultaneous enhancement of the convective heat transfer coefficient and heat exchange surface area. In conclusion, this work provides the first detailed physical insight into the interplay between internal cooling and step-shaped isotherms in a binder-free desiccant device and establishes a validated modeling framework for scaling up and system-level performance evaluation of next-generation energy-efficient dehumidification systems.

Heat and mass transfer↗
DOE OSTI2023

Ultrafast Optical Nanoscopy of Carrier Dynamics in Silicon Nanowires

Carrier distribution and dynamics in semiconductor materials often govern their physical properties that are critical to functionalities and performance in industrial applications. The continued miniaturization of electronic and photonic devices calls for tools to probe carrier behavior in semiconductors simultaneously at the picosecond time and nanometer length scales. Here, in this paper, we report pump–probe optical nanoscopy in the visible-near-infrared spectral region to characterize the carrier dynamics in silicon nanostructures. By coupling experiments with the point-dipole model, we resolve the size-dependent photoexcited carrier lifetime in individual silicon nanowires. We further demonstrate local carrier decay time mapping in silicon nanostructures with a sub-50 nm spatial resolution. Our study enables the nanoimaging of ultrafast carrier kinetics, which will find promising applications in the future design of a broad range of electronic, photonic, and optoelectronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

NiFeCo-based catalysts in high current zero-gap anion exchange membrane water electrolyzers

Understanding degradation mechanisms in pure water anion exchange membrane water electrolyzers is essential for developing durable and precious metal-free hydrogen production systems, yet electronic, chemical, and transport-driven pathways often occur simultaneously at the anode. To separate these effects, we establish a morphology invariant Ni/Fe/Co thin film model catalyst platform using physical vapor deposition and systematically compare composition-dependent behavior under both pure water and 0.1 M KOH feeds. Devices were operated under industrially relevant current density conditions, galvanostatically at 1 A cm −2 for 24 hours; metal dissolution, ionomer oxidation, and resistance growth were quantified using inductively coupled plasma mass spectrometry, X-ray photoelectron spectroscopy (XPS), and electrochemical impedance spectroscopy. Under pure-water operation, Ni-rich films showed voltage increases that correlated with rising total cell resistance (ΔV ≈ 243 mV, ΔR ≈ 0.17 Ω cm 2 ). Co-rich films maintained near constant voltages with minimal resistance change (ΔV < 10 mV, ΔR ≈ 0.03 Ω cm 2 ) but induced pronounced ionomer oxidation observed by XPS. In 0.1 M KOH, ionomer oxidation is suppressed, and impedance growth is minimized (<0.08 Ω cm 2 ) across all compositions, consistent with reduced transport limitations and improved ionic conduction relative to pure-water feeds. These results demonstrate how a controlled thin film model platform can isolate composition electrolyte relationships and provide mechanistic design principles for stable pure water anion exchange membrane electrolyzers.

Milenia Rojas Mendoza, B. [Stanford Univ., CA (Uni↗
DOE OSTI2020

Anisotropic band structure of TiS 3 nanoribbon revealed by polarized photocurrent spectroscopy

A re-discovered member of the layered material family, Titanium Trisulfide (TiS 3 ), has attracted intense research interest recently for the possibility of realizing an exciton insulator in the monolayer limit. However, due to their quasi-one-dimensional nature, thin TiS 3 flakes are typically in the form of nanoribbons that are challenging to characterize by optical absorption spectra, due to their small cross section. Here, we employ a sensitive photocurrent spectroscopy technique to probe the absorption of a thin TiS 3 nanoribbon in a field-effect transistor configuration. We have found a significant modification of the band structure of the thin TiS 3 nanoribbon, compared to its bulk counterpart. In addition, the polarization-dependent photocurrent spectra of thin TiS 3 nanoribbons exhibit greatly enhanced anisotropy compared to that of a thick TiS 3 device. The atomically thin TiS 3 flake, thus, not only provides an exciting platform for investigating many-body physics but also enables anisotropic quantum optoelectronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Toward exascale whole-device modeling of fusion devices: Porting the GENE gyrokinetic microturbulence code to GPU

GENE solves the five-dimensional gyrokinetic equations to simulate the development and evolution of plasma microturbulence in magnetic fusion devices. The plasma model used is close to first principles and computationally very expensive to solve in the relevant physical regimes. In order to use the emerging computational capabilities to gain new physics insights, several new numerical and computational developments are required. Here, we focus on the fact that it is crucial to efficiently utilize GPUs (graphics processing units) that provide the vast majority of the computational power on such systems. In this paper, we describe the various porting approaches considered and given the constraints of the GENE code and its development model, justify the decisions made, and describe the path taken in porting GENE to GPUs. We introduce a novel library called gtensor that was developed along the way to support the process. Performance results are presented for the ported code, which in a single node of the Summit supercomputer achieves a speed-up of almost 15× compared to running on central processing unit (CPU) only. Typical GPU kernels are memory-bound, achieving about 90% of peak. Our analysis shows that there is still room for improvement if we can refactor/fuse kernels to achieve higher arithmetic intensity. We also performed a weak parallel scalability study, which shows that the code runs well on a massively parallel system, but communication costs start becoming a significant bottleneck.

Germaschewski, K. (ORCID:0000000284956354)↗
DOE OSTI2020

Digital-analog quantum computation

Digital quantum computing paradigm offers highly desirable features such as universality, scalability, and quantum error correction. However, physical resource requirements to implement useful error-corrected quantum algorithms are prohibitive in the current era of NISQ devices. As an alternative path to performing universal quantum computation, within the NISQ era limitations, we propose to merge digital single-qubit operations with analog multiqubit entangling blocks in an approach we call digital-analog quantum computing (DAQC). Along these lines, although the techniques may be extended to any resource, we propose to use unitaries generated by the ubiquitous Ising Hamiltonian for the analog entangling block and we prove its universal character. Here, we construct explicit DAQC protocols for efficient simulations of arbitrary inhomogeneous Ising, two-body, and M-body spin Hamiltonian dynamics by means of single-qubit gates and a fixed homogeneous Ising Hamiltonian. Additionally, we compare a sequential approach where the interactions are switched on and off (stepwise DAQC) with an always-on multiqubit interaction interspersed by fast single-qubit pulses (banged DAQC). Finally, we perform numerical tests comparing purely digital schemes with DAQC protocols, showing a remarkably better performance of the latter. The proposed DAQC approach combines the robustness of analog quantum computing with the flexibility of digital methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Ultrathin epitaxial MgB 2 on SiC: Substrate surface-polarity-dependent properties

High-quality, ultrathin superconducting films are required for advanced devices such as hot-electron bolometers, superconducting nanowire single-photon detectors, and quantum applications. Using hybrid physical-chemical vapor deposition, we show that MgB 2 films as thin as 4 nm can be fabricated on the carbon-terminated 6⁢H-SiC (0001) surface with a superconducting transition temperature above 33 K and a rms roughness of 0.7 nm. Remarkably, the film quality is a function of the SiC surface termination, with the C-terminated surface preferred to the Si-terminated surface. To understand the MgB 2 thin film/SiC substrate interactions giving rise to this difference, we characterized the interfacial structures using Rutherford backscattering spectroscopy/channeling, electron-energy-loss spectroscopy, and x-ray photoemission spectroscopy. The MgB 2 /SiC interface structure is complex and different for the two terminations. Both terminations incorporate substantial unintentional oxide layers influencing MgB 2 growth and morphology, but with a different extent, intermixing, and interface chemistry. In this paper, we report measurements of transport, resistivity, and the critical superconducting temperature of MgB 2 /SiC that are different for the two terminations, and they link interfacial structure variations to observed differences. The result shows that the C face of SiC is a preferred substrate for the deposition of ultrathin superconducting MgB 2 films.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Gutzwiller hybrid quantum-classical computing approach for correlated materials

Rapid progress in noisy intermediate-scale quantum (NISQ) computing technology has led to the development of novel resource-efficient hybrid quantum-classical algorithms, such as the variational quantum eigensolver (VQE), that can address open challenges in quantum chemistry, physics, and material science. Proof-of-principle quantum chemistry simulations for small molecules have been demonstrated on NISQ devices. While several approaches have been theoretically proposed for correlated materials, NISQ simulations of interacting periodic models on current quantum devices have not yet been demonstrated. Here, we develop a hybrid quantum-classical simulation framework for correlated electron systems based on the Gutzwiller variational embedding approach. We implement this framework on Rigetti quantum processing units (QPUs) and apply it to the periodic Anderson model, which describes a correlated heavy electron band hybridizing with noninteracting conduction electrons. Our simulation results quantitatively reproduce the known ground state quantum phase diagram including metallic, Kondo and Mott insulating phases. This is the first fully self-consistent hybrid quantum-classical simulation of an infinite correlated lattice model executed on QPUs, demonstrating that the Gutzwiller hybrid quantum-classical embedding framework is a powerful approach to simulate correlated materials on NISQ hardware. This benchmark study also puts forth a concrete pathway towards practical quantum advantage on NISQ devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-Power Targetry R&D Roadmap for High Energy Physics

Designing a reliable target is already a challenge for MW-class facilities today and has led several major accelerator facilities to operate at lower power due to target concerns. With present plans to increase beam power for next-generation accelerator facilities in the next decade, timely R&D in support of robust high-power targets is critical to secure the full physics benefits of ambitious accelerator power upgrades. The next generation of high-power targets and beam-intercepting devices (beam dumps, absorbers, collimators ) will have more complex geometries, novel materials, and new concepts that allow for use of improved high-heat-flux cooling methods. Advanced numerical simulations need to be developed to support design of reliable high-power beam targets. In parallel, development of radiation-hardened beam instrumentation is needed. Irradiation methods for high-power targets must be further developed, and new irradiation facilities are needed since only a few facilities worldwide offer beams suitable for target testing. A comprehensive R&D program must be implemented to address the many complex challenges faced by multi-MW beam intercepting devices.

Pellemoine, Frederique [Fermilab]↗