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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Application of Ab Initio Methods in the Development of Advanced Technical Ceramics

A significant need exists to develop materials not only capable of providing desired electronic and mechanical properties but also survival at extreme temperatures during service and device fabrication, such as co-firing. Computational methods offers an efficient and systematic manner to design new materials and guide their development. As an example computational -based material approaches can be used to determine the suitability of a given materials as a practical thermoelectric for energy harvesting. In this presentation examples are given of applications to relevant technical ceramics such as thermoelectrics, dielectrics, and magnetic systems. The calculation were based on density functional theory and carried out with norm conserving and projector augmented wave (PAW) methods using commercial codes Materials Studio ( Biovia, Inc) with the Cambridge Serial Total Energy Package (CASTEP) and MedeA (Materials Design Inc.) utilizing the Vienna Ab-initio Simulation Package (VASP) as the respective computational engines. This study makes predictions of relevant technical properties of ceramic materials.

thermoelectric↗
DOE OSTI2024

Thermal Management of Discretized Heaters Using CuW Microchannel Heat Sinks and FC3283

Single-phase cooling using microchannel heat sinks (MCHS) has become a popular approach for overcoming the thermal challenges associated with high-powered microelectronic devices. Thermal management is one of the largest barriers to higher power densities in electronics and frequently limits overall device performance. The implementation of forced convective cooling via single-phase liquid cooling in MCHS reduces the thermal resistance resulting in lower device temperatures at high-power conditions, which can decrease the package size and extend the lifespan of devices. The goal of the work described in this article was to investigate practical cooling solutions for laser diode bars. This study examined the effectiveness of a copper tungsten (CuW) microchannel heat sink paired with a dielectric coolant (FC3283) for dissipating both discrete and uniform heat fluxes up to 600 W/cm2 across a 0.25-cm2 surface area through a numerical and experimental study. CuW was chosen as the MCHS material because it is thermal expansion matched to GaAs, which is a common laser diode substrate. FC3283 serves as a dielectric coolant that is compatible with power electronics cooling. The microchannels utilized in this work were approximately $365$ $μ$ m deep and $100$ $μ$ m wide resulting in a hydraulic diameter of $160$ $μ$ m. The study investigated the cooling performance across a variety of applied power loads and flow rates to determine optimal effectiveness. The resulting thermal resistance ranged from 0.15 cm2 K/W at the highest flow rate to 0.26 cm2 K/W at the lowest flow rate. Further, the resulting thermal performance from this study demonstrates the importance of considering discrete heat sources separately from uniform heat sources and proved that the unique combination of CuW microchannels with FC3283 can be a promising cooling option toward future advancements of laser diode bars and other high-power microelectronics.

42 ENGINEERING↗
NASA NTRSDate not supplied

Electrical Endurance to Extrinsic Aging of Polyphenylsulfone-Boron Nitride Composite Insulation for Aeronautical Power Systems

Various insulating materials which can be potentially used in energy application, especially in electrified transportation, are investigated in this paper. They are based on Polyphenylsulfone matrix filled by macro and nano hexagonal Boron-nitride particles. Our study focuses on electrical properties, particularly endurance to partial discharges. Upon developing an original testing procedure and adequate partial discharge inception modeling, it is shown that that the h-BN micron and nano fillers can significantly improve the dielectric strength and resistance of PPSU to extrinsic aging, even in comparison with the insulating material typically used for electrified transportation, i.e., corona resistant polyimide. Also, a new diagnostic marker, extracted from partial discharge monitoring and analytics obtained by an innovative software, i.e., the likelihood surface discharge identification, seems to be very promising for dynamic residual life prediction for an insulation system subjected to surface discharges.

Polyphenylsulfone (PPSU)↗
NASA NTRS1988

The microwave spectrum of asteroid Ceres

This paper presents new measurements of the microwave flux of Ceres obtained at wavelengths between 3.3 mm and 20 cm using the 12 m Kitt Peak antenna and the Very Large Array. These new measurements are combined with previous measurements to confirm a substantial decrease in flux density at centimeter wavelengths compared to millimeter wavelength. Using a statistical technique adapted from terrestrial microwave remote sensing, this spectrum has been compared with that of various candidate materials and models for the subsurface structure of Ceres. It is concluded that Ceres is largely covered with a 3-cm-thick layer whose dielectric properties resemble dry terrestrial clay. This layer may have formed by micrometeorite impact on hydrothermally altered basic or ultrabasic rock or on carbonaceous chondrite material.

Webster, W. J., Jr.↗
NASA NTRS1977

A three dimensional dynamic study of electrostatic charging in materials

A description is given of the physical models employed in the NASCAP (NASA Charging Analyzer Program) code, and several test cases are presented. NASCAP dynamically simulates the charging of an object made of conducting segments which may be entirely or partially covered with thin dielectric films. The object may be subject to either ground test or space user-specified environments. The simulation alternately treats (1) the tendency of materials to accumulate and emit charge when subject to plasma environment, and (2) the consequent response of the charged particle environment to an object's electrostatic field. Parameterized formulations of the emission properties of materials subject to bombardment by electrons, protons, and sunlight are presented. Values of the parameters are suggested for clean aluminum, Al2O3, clean magnesium, MgO, SiO2 kapton, and teflon. A discussion of conductivity in thin dielectrics subject to radiation and high fields is given, together with a sample calculation.

Katz, I.↗
DOE OSTI2023

Highly Flexible Dielectric Films from Solution Processable Covalent Organic Frameworks**

Abstract Covalent organic frameworks (COFs) are known to be a promising class of materials for a wide range of applications, yet their poor solution processability limits their utility in many areas. Here we report a pore engineering method using hydrophilic side chains to improve the processability of hydrazone and β‐ketoenamine‐linked COFs and the production of flexible, crystalline films. Mechanical measurements of the free‐standing COF films of COF‐PEO‐3 (hydrazone‐linked) and TFP‐PEO‐3 (β‐ketoenamine‐linked), revealed a Young's modulus of 391.7 MPa and 1034.7 MPa, respectively. The solubility and excellent mechanical properties enabled the use of these COFs in dielectric devices. Specifically, the TFP‐PEO‐3 film‐based dielectric capacitors display simultaneously high dielectric constant and breakdown strength, resulting in a discharged energy density of 11.22 J cm −3 . This work offers a general approach for producing solution processable COFs and mechanically flexible COF‐based films, which hold great potential for use in energy storage and flexible electronics applications.

Senarathna, Milinda C.↗
DOE OSTI2024

Roles of temperature, materials, and domain inversion in high-performance, low-bias-drift thin film lithium niobate blue light modulators

We demonstrate a thin film lithium niobate electro-optic modulator operating at 456 nm with an RF voltage-length product of 0.38 V-cm and a bandwidth of 6.9 GHz. We test the dielectric relaxation of the modulator with sweeps of temperature and optical input power, and compare equivalent modulators with electrode materials of Cr-Au, Ti-Au and Al in terms of bias stability and current-voltage characteristics. We demonstrate bias stability over at least 8 hours with Al devices, and show relationships between drift, I-V characteristics and ferroelectric domain switching.

Celik, Oguz Tolga (ORCID:0000000264542306)↗
DOE OSTI2025

Few-mode and anisotropic quantum transport in InSb nanoribbons using an all-van der Waals material-based gate

High-quality electrostatic gating is a fundamental ingredient for successful semiconducting device physics, and a key element of realizing clean quantum transport. Inspired by the widespread improvement of transport quality when two-dimensional van der Waals (vdW) materials are gated exclusively by other vdW materials, we have developed a method for gating non-vdW materials with an all-vdW gate stack, consisting of a hexagonal boron nitride dielectric layer and a few-layer graphite gate electrode. We demonstrate this gating approach on MOVPE-grown InSb nanoribbons (NRs), a novel variant of the InSb nanowire, with a flattened cross-section. In our all-vdW gated NR devices we observe conductance features that are reproducible and have low- to near-zero gate hysteresis. We also report quantized conductance, which persists to lower magnetic fields and longer channel lengths than typical InSb nanowire devices reported to date. Additionally, we observe level splitting that is highly anisotropic in an applied magnetic field, which we attribute to the ribbon cross-section. The performance of our devices is consistent with the reduced disorder expected from the all-vdW gating scheme, and marks the first report of ballistic, few-modes quantum transport in a non-vdW material with an all-vdW gate. Our results establish all-vdW gating as a promising approach for high-quality gating of non-vdW materials for quantum transport, which is in principle applicable generically, beyond InSb systems. In addition, the work showcases the specific potential of all-vdW gate/InSb NR devices for enabling clean quantum devices that may be relevant for spintronics and topological superconductivity studies.

InSb↗
NASA NTRS1990

Dielectric function of InGaAs in the visible

Measurements are reported of the dielectric function of thermodynamically stable In(x)Ga(1-x)As in the composition range 0.3 equal to or less than X = to or less than 0.7. The optically thick samples of InGaAs were made by molecular beam epitaxy (MBE) in the range 0.4 = to or less than X = to or less than 0.7 and by metal-organic chemical vapor deposition (MOCVD) for X = 0.3. The MBE made samples, usually 1 micron thick, were grown on semi-insulating InP and included a strain release structure. The MOCVD sample was grown on GaAs and was 2 microns thick. The dielectric functions were measured by variable angle spectroscopic ellipsometry in the range 1.55 to 4.4 eV. The data was analyzed assuming an optically thick InGaAs material with an oxide layer on top. The thickness of this layer was estimated by comparing the results for the InP lattice matched material, i.e., X = 0.53, with results published in the literature. The top oxide layer mathematically for X = 0.3 and X = 0.53 was removed to get the dielectric function of the bare InGaAs. In addition, the dielectric function of GaAs in vacuum, after a protective arsenic layer was removed. The dielectric functions for X = 0, 0.3, and 0.53 together with the X = 1 result from the literature to evaluate an algorithm for calculating the dielectric function of InGaAs for an arbitrary value of X(0 = to or less than X = to or less than 1) were used. Results of the dielectric function calculated using the algorithm were compared with experimental data.

Alterovitz, S. A.↗
NASA NTRS1990

Dielectric function of InGaAs in the visible

Measurements are reported of the dielectric function of thermodynamically stable In(x)Ga(1-x)As in the composition range 0.3 equal to or less than X = to or less than 0.7. The optically thick samples of InGaAs were made by molecular beam epitaxy (MBE) in the range 0.4 = to or less than X = to or less than 0.7 and by metal-organic chemical vapor deposition (MOCVD) for X = 0.3. The MBE made samples, usually 1 micron thick, were grown on semi-insulating InP and included a strain release structure. The MOCVD sample was grown on GaAs and was 2 microns thick. The dielectric functions were measured by variable angle spectroscopic ellipsometry in the range 1.55 to 4.4 eV. The data was analyzed assuming an optically thick InGaAs material with an oxide layer on top. The thickness of this layer was estimated by comparing the results for the InP lattice matched material, i.e., X = 0.53, with results published in the literature. The top oxide layer mathematically for X = 0.3 and X = 0.53 was removed to get the dielectric function of the bare InGaAs. In addition, the dielectric function of GaAs in vacuum, after a protective arsenic layer was removed. The dielectric functions for X = 0, 0.3, and 0.53 together with the X = 1 result from the literature to evaluate an algorithm for calculating the dielectric function of InGaAs for an arbitrary value of X (0 = to or less than X = to or less than 1) were used. Results of the dielectric function calculated using the algorithm were compared with experimental data.

Alterovitz, S. A.↗
DOE OSTI2022

Experimental discovery of structure–property relationships in ferroelectric materials via active learning

Emergent functionalities of structural and topological defects in ferroelectric materials underpin an extremely broad spectrum of applications ranging from domain wall electronics to high dielectric and electromechanical responses. Many of these functionalities have been discovered and quantified via local scanning probe microscopy methods. However, the search has until now been based on either trial and error, or using auxiliary information such as the topography or domain wall structure to identify potential objects of interest on the basis of the intuition of operator or pre-existing hypotheses, with subsequent manual exploration. Here we report the development and implementation of a machine learning framework that actively discovers relationships between local domain structure and polarization-switching characteristics in ferroelectric materials encoded in the hysteresis loop. The hysteresis loops and their scalar descriptors such as nucleation bias, coercive bias and the hysteresis loop area (or more complex functionals of hysteresis loop shape) and corresponding uncertainties are used to guide the discovery of these relationships via automated piezoresponse force microscopy and spectroscopy experiments. As such, this approach combines the power of machine learning methods to learn the correlative relationships between high-dimensional data, as well as human-based physics insights encoded into the acquisition function. For ferroelectric materials, this automated workflow demonstrates that the discovery path and sampling points of on- and off-field hysteresis loops are largely different, indicating that on- and off-field hysteresis loops are dominated by different mechanisms. Here, the proposed approach is universal and can be applied to a broad range of modern imaging and spectroscopy methods ranging from other scanning probe microscopy modalities to electron microscopy and chemical imaging.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Imaging Photonic Resonances within an All‐Dielectric Metasurface via Photoelectron Emission Microscopy

Dielectric metasurfaces, through volume‐type photonic resonances, enable precise control of light‐matter interactions for applications including imaging, holography, and sensing. The application space of dielectric metasurfaces has extended from infrared to visible wavelengths by incorporating high refractive index materials, such as titanium dioxide (TiO 2 ). Understanding the fundamental and fabrication limits for these applications requires metrology with nanoscale resolution, sensitivity to electromagnetic fields within the meta‐atom volume, and far‐field excitation. In this work, photoelectron emission microscopy (PEEM) is used to image field distributions of photonic resonances in a TiO 2 metasurface excited with far‐field, visible‐wavelength illumination. The local volumetric field variations within the meta‐atoms are analyzed as a function of illumination angle and polarization by comparing photoelectron images to finite‐difference time‐domain simulations. This study determines the inelastic mean free path of very low‐energy (<1 eV) photoelectrons to be 35 ± 10 nm, which is comparable to the meta‐atom height thereby highlighting PEEM sensitivity to resonances within the volume. Additionally, the simulations reveal high sensitivity of PEEM images to an in‐plane component of the illumination k ‐vector. These results demonstrate that photoelectron imaging with subwavelength resolution offers unique advantages for examining light‐matter interactions in volume‐type (as opposed to surface) photonic modes within dielectric nanophotonic structures.

electron inelastic mean free path↗
DOE OSTI2025

Solvent Polarity Independent Symmetry-Breaking Charge Separation in a Slip-Stacked Covalent Terrylene Monoimide Dimer

The design of organic materials capable of efficient photoinduced charge separation in low-polarity environments is a critical challenge for advancing organic photovoltaics. Symmetry-breaking charge separation (SB-CS) offers a promising route to efficient charge separation with minimal energy loss; however, in conventional organic materials this process typically relies on polar solvents to stabilize the charge-separated state. Here, we investigate a slip-stacked terrylene monoimide dimer (TMI 2 ) engineered with intrinsic electronic asymmetry to circumvent this limitation. We demonstrate through a comprehensive suite of ultrafast spectroscopic techniques that TMI 2 undergoes remarkably efficient SB-CS regardless of solvent polarity enabled by the permanent dipole moment of TMI and the accessible intramolecular charge-transfer (ICT) character of its monomer units. Furthermore, analysis of vibronic coherences reveals that the initial state mixing is actively driven by a 193 cm –1 intermolecular mode, while the final SB-CS state is marked by a distinct vibrational fingerprint of the radical ion pair product. Our findings reveal how the intrinsic electronic asymmetry of the TMI monomers that constitute TMI 2 creates an efficient charge separation pathway that precludes the need for external stabilization from a polar solvent. Here, this work establishes a powerful molecular design principle for leveraging intrinsic monomeric asymmetry to achieve efficient charge separation in low-dielectric environments, with significant implications for the development of next-generation organic optoelectronic materials.

Aromatic compounds↗
DOE OSTI2020

Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

Implicit solvent models are a computationally efficient method of representing solid/liquid interfaces prevalent in electrocatalysis, energy storage, and materials science. However, electronic structure changes induced at the metallic surface by the dielectric continuum are not fully understood. To address this, we perform DFT calculations for the Pt(111)/water interface, in order to compare Poisson–Boltzmann continuum solvation methods with ab initio molecular dynamics (AIMD) simulations of explicit solvent. We show that the implicit solvent cavity can be parametrized in terms of the electric dipole moment change at the equilibrated explicit Pt/water interface to obtain the potential of zero charge (PZC). We also compare the accuracy of aqueous enthalpies of adsorption of phenol on Pt(111) using geometry and charge density based dielectric cavitation methods. The ability to parametrize the cavity according to individual atoms, as afforded in the geometry based approach, is key to obtaining accurate enthalpy changes of adsorption under aqueous conditions. Additionally, we show that the electronic structure changes induced by explicit solvent and our proposed implicit solvent parametrization scheme yield comparable density difference profiles and d-band projected density of states. We therefore demonstrate the capability of implicit solvent approaches to capture both the energetics of adsorption processes and the main electronic effects of aqueous solvent on the metallic surface. Therefore, this work provides a scheme for computationally efficient simulations of interfacial processes for applications in areas such as heterogeneous catalysis and electrochemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Efficient Image Reconstruction Method for a Millimeter-wave Shoe Scanner

The Pacific Northwest National Laboratory (PNNL) has recently developed an active 3D microwave/millimeter-wave shoe scanner. This system is designed to detect threats concealed within the soles of common footwear. The system operates over the 10-40 GHz frequency range for excellent penetration of common materials. The system presents several challenges for efficient image reconstruction, including the thick dielectric window, multi-row linear arrays, and focusing close to the antenna elements. In this paper, an efficient back-projection reconstruction algorithm is presented that overcomes these challenges. Experimental imaging results are shown that demonstrate high-resolution imaging performance for this new scanner.

Sheen, David M.↗
DOE OSTI2021

Literary review and modeling outlook for radiation damage in fused-silica optical fibers

The purpose of this document is to distill, from literature, the effects of radiation damage in fused-silica optical fibers. This information will be used to design a theoretical framework capable of predictive modeling that will be published elsewhere. By inspection of the relevant literature, the devised method is calculation of defect amorphous structures by molecular dynamic techniques, and computation of the macroscopic dielectric function using density functional theory. The dielectric function is then used to directly compute the transmittance of the core material before and after irradiation via solution of Maxwell’s equations in a homogeneous medium.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1975

Two-electron bond-orbital model. I

The one-electron bond-orbital model of Harrison (1973) for tetrahedrally coordinated solids is modified to a two-electron model using a generalization of Falicov and Harris' (1969) method for treating the hydrogen molecule. Expressions for nuclear-exchange and pseudodipolar interactions are obtained in terms of bond-orbital model parameters. The eigenfunctions and eigenvalues of the Hamiltonian are employed along with standard perturbation theory to calculate the energy shifts resulting from the application of an external electric field and induced by the magnetic interaction between the nuclear spins and the bond-electron spins. The quantitative predictions of the derived formulas are examined for real semiconductors involving elements and compounds from periodic groups III, IV, and V. It is concluded that the present two-electron model makes it possible to assess the quantitative effects of electron correlation in the anion-cation bond for both nonmagnetic properties (electric susceptibility, dielectric constant) and magnetic properties (nuclear-exchange and pseudodipolar interactions) of various materials.

Huang, C.↗