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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Computational Design of Cost-Effective High-Entropy Thermal/Environmental Barrier Coatings

Developing cost-effective thermal/environmental barrier coatings (TEBC) requires balance among various properties including low thermal conductivity, matching coefficient of thermal expansion (CTE), high thermal stability, high fracture toughness, and high recession resistance while being affordable. Low oxygen diffusivity is desirable as it can slow down oxygen transport to reach the underlying bond coating and hence delay oxidation of the bond coating. This project aims to design low-cost high-performance TEBC based on high entropy rare earth disilicates to protect SiC-based ceramic matrix composites from chemical and thermal attack for better performance of components in the hot section of gas turbine engines. To accelerate the TEBC design, we utilize first-principles density functional theory to predict key properties including phase stability, CTE, lattice thermal conductivity, temperature-dependent elastic constants, and oxygen diffusivity. Alloying elements including Yb, Y, Er, Eu, Gd, Lu, La, and Ce are considered, and modeling prediction are compared with available experimental results.

coefficient of thermal expansion↗
DOE OSTI2022

Data-driven design of novel halide perovskite alloys

The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. Here, in this work, we develop a framework powered by high-throughput computations and machine learning for the design and prediction of mixed cation halide perovskite alloys. In a chemical space of ABX 3 perovskites with a selected set of options for A, B, and X species, pseudo-cubic structures with B-site mixing are simulated using density functional theory (DFT) and several properties are computed, including stability, lattice constant, band gap, vacancy formation energy, refractive index, and optical absorption spectrum, using both semi-local and hybrid functionals. Neural networks (NN) are used to train predictive models for every property using tabulated elemental properties of A, B, and X site species as descriptors. Starting from a DFT dataset of 229 points, we use the trained NN models to predict the structural, energetic, electronic, and optical properties of an extensive dataset of 17955 compounds, and perform high-throughput screening in terms of stability, band gap, and defect tolerance, to obtain 392 promising compounds that are ranked as potential absorbers according to their photovoltaic figure of merit. Compositional trends in the screened set of attractive mixed cation halide perovskites are revealed and additional computations are performed on selected compounds. The data-driven design framework developed here is promising for designing novel mixed compositions and can be extended to a wider perovskite chemical space in terms of A, B, and X species, different kinds of mixing at the A, B, or X sites, non-cubic phases, and other properties of interest.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dynamic properties of FeCrMnNi, a high entropy alloy

The goal of this paper was to assess the dynamic properties of a new class of materials, High entropy alloys (HEAs). Specifically, gas gun experiments coupled with recovery were performed on a specific HEA, FeCrMnNi, to measure its equation of state (EOS) and its spall strength, which is a measure of the stress required to nucleate voids under shock loading conditions. While there has been a plethora of work performed to assess the mechanical properties of these HEAs under uniaxial stress conditions as a function of strain rate, investigation of its properties in dynamic extremes remains rare. The current work fills this gap in knowledge for this novel class of materials. Our results show that the measured EOS for this material at one velocity was in reasonable agreement with an estimated Hugoniot. Furthermore, while the spall strength for this material was found to be ~1.9 GPa, with some variation based on sample location, the main failure mode was brittle. This brittle failure leading to formation of cracks in the material is different than the ductile failure observed in pure iron and its alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dynamic properties of FeCrMnNi, a High Entropy Alloy

The goal of this paper was to assess the dynamic properties of a new class of materials, High entropy alloys (HEAs). Specifically, gas gun experiments coupled with recovery were performed on a specific HEA, FeCrMnNi, to measure its equation of state (EOS) and its spall strength, which is a measure of the stress required to nucleate voids under shock loading conditions. While there has been a plethora of work performed to assess the mechanical properties of these HEAs under uniaxial stress conditions as a function of strain rate, investigation of its properties in dynamic extremes remains rare. The current work fills this gap in knowledge for this novel class of materials. Our results show that the measured EOS for this material at one velocity was in reasonable agreement with an estimated Hugoniot. Furthermore, while the spall strength for this material was found to be ~1.9 GPa, with some variation based on sample location, the main failure mode wasbrittle. This brittle failure leading to formation of cracks in the material is different than the ductile failure observed in pure iron and its alloys. DOE/NV/03624--1298

36 MATERIALS SCIENCE↗
DOE OSTI2021

Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials

Within the framework of Kohn–Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated in recent years. Here, we further advance the modeling of water by building a more accurate model on the fourth rung of Jacob’s ladder with the hybrid functional, SCAN0. In particular, we carry out both classical and Feynman path-integral molecular dynamics calculations of water with the SCAN0 functional and the isobaric–isothermal ensemble. To generate the equilibrated structure of water, a deep neural network potential is trained from the atomic potential energy surface based on ab initio data obtained from SCAN0 DFT calculations. For the electronic properties of water, a separate deep neural network potential is trained by using the Deep Wannier method based on the maximally localized Wannier functions of the equilibrated trajectory at the SCAN0 level. The structural, dynamic, and electric properties of water were analyzed. The hydrogen-bond structures, density, infrared spectra, diffusion coefficients, and dielectric constants of water, in the electronic ground state, are computed by using a large simulation box and long simulation time. For the properties involving electronic excitations, we apply the GW approximation within many-body perturbation theory to calculate the quasiparticle density of states and bandgap of water. Compared to the SCAN functional, mixing exact exchange mitigates the self-interaction error in the meta-generalized-gradient approximation and further softens liquid water toward the experimental direction. For most of the water properties, the SCAN0 functional shows a systematic improvement over the SCAN functional. However, some important discrepancies remain. The H-bond network predicted by the SCAN0 functional is still slightly overstructured compared to the experimental results.

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

Adsorbate Partition Functions via Phase Space Integration: Quantifying the Effect of Translational Anharmonicity on Thermodynamic Properties

A new method for computing anharmonic thermophysical properties for adsorbates on metal surfaces is presented. Classical Monte Carlo phase space integration is performed to calculate the partition function for the motion of a hydrogen atom on Cu(111). Here, a minima-preserving neural network potential energy surface is used within the integration routine. Two different sampling schema for generating the training data are presented, and two different density functionals are used. The results are benchmarked against direct state counting results by using discrete variable representation. The phase space integration results are in excellent quantitative agreement with the benchmark results. Additionally, both the discrete variable representation and the phase space integration results confirm that the motion of H on Cu(111) is highly anharmonic. The results were applied to calculate the free energy of dissociative adsorption of H 2 and the resulting Langmuir isotherms at 400, 800, and 1200 K in a partial pressure range of 0–1 bar. It shows that the anharmonic effects lead to significantly higher predicted surface site fractions of hydrogen.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

The evolution of field-aligned currents as a function of substorm phase

The average ionospheric extrapolated characteristics and properties of region 1 and 2 currents are determined as a function of the substorm phase via an examination of ISEE 1 and 2 measurements of magnetic changes across nightside field-aligned currents at middle altitudes in the inner magnetosphere. The properties of these currents under consideration include current intensity, density, layer width, and velocity, and they are consistent with earlier studies at lower altitudes. During a substorm, region 1 current intensity ranges from 0.4 to 0.6 A/m and peaks during the expansion phase. Region 2 intensity varies from 0.15 to 0.35 A/m and reaches a maximum during recovery. The density of region 2 currents remains essentially steady at 1.4 microamp/sq m, while region 1 decreases from 5 to 1.3 microamp/sq m. The width of these current sheets throughout a substorm remains in the range from 100 to 500 km. It is concluded that substorms play a major role in the generation of the nightside region 1 and 2 currents detected by the ISEE spacecraft.

Chun, Francis K.↗
NASA NTRS1999

The Challenge to Create the Space Drive

To travel to our neighboring stars as practically as envisioned by science fiction, breakthroughs in science are required. One of these breakthroughs is to discover a self-contained means of propulsion that requires no propellant. To chart a path toward such a discovery, seven hypothetical space drives are presented to illustrate the specific unsolved challenges and associated research objectives toward this ambition. One research objective is to discover a means to asymmetrically interact with the electromagnetic fluctuations of the vacuum. Another is to develop a physics that describes inertia, gravity, or the properties of spacetime as a function of electromagnetics that leads to using electromagnetic technology for inducing propulsive forces. Another is to determine if negative mass exists or if its properties can be synthesized. An alternative approach that covers the possibility that negative mass might not exist is to develop a formalism of Mach's Principle or reformulate ether concepts to lay a foundation for addressing reaction forces and conservation of momentum with space drives.

Millis, Marc G.↗
DOE OSTI2024

Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

CNDOL is an a priori, approximate Fockian for molecular wave functions. In this study, we employ several modes of singly excited configuration interaction (CIS) to model molecular excitation properties by using four combinations of the one electron operator terms. Those options are compared to the experimental and theoretical data for a carefully selected set of molecules. The resulting excitons are represented by CIS wave functions that encompass all valence electrons in the system for each excited state energy. The Coulomb–exchange term associated to the calculated excitation energies is rationalized to evaluate theoretical exciton binding energies. This property is shown to be useful for discriminating the charge donation ability of molecular and supermolecular systems. Multielectronic 3D maps of exciton formal charges are showcased, demonstrating the applicability of these approximate wave functions for modeling properties of large molecules and clusters at nanoscales. This modeling proves useful in designing molecular photovoltaic devices. Our methodology holds potential applications in systematic evaluations of such systems and the development of fundamental artificial intelligence databases for predicting related properties.

Chemistry↗
DOE OSTI2023

Excited State Properties of Point Defects in Semiconductors and Insulators Investigated with Time-Dependent Density Functional Theory

Here, we present a formulation of spin-conserving and spin-flip hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of solid-state systems with hundreds to thousands of atoms. We discuss an implementation on both GPU- and CPU-based architectures along with several acceleration techniques. We then apply our formulation to the study of several point defects in semiconductors and insulators, specifically the negatively charged nitrogen-vacancy and neutral silicon-vacancy centers in diamond, the neutral divacancy center in 4H silicon carbide, and the neutral oxygen-vacancy center in magnesium oxide. Our results highlight the importance of taking into account structural relaxations in excited states in order to interpret and predict optical absorption and emission mechanisms in spin defects.

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

Observation of a chiral wave function in the twofold-degenerate quadruple Weyl system BaPtGe

Topological states in quantum materials are defined by bulk wave functions that possess nontrivial topological invariants. While edge modes are widely presented as signatures of nontrivial topology, how bulk wave functions can manifest explicitly topological properties remains unresolved. Here, using high-resolution inelastic x-ray spectroscopy (IXS) combined with first principles calculations, we report experimental signatures of chiral wave functions in the bulk phonon spectrum of BaPtGe, which we show to host a previously undiscovered twofold-degenerate quadruple Weyl node. The chirality of the degenerate phononic wave function yields a nontrivial phonon dynamical structure factor, S(Q,ω), along high-symmetry directions, that is in excellent agreement with numerical and model calculations. Furthermore, our results establish IXS as a powerful tool to uncover topological wave functions, providing a key missing ingredient in the study of topological quantum matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1989

Mechanical properties of several neat polymer matrix materials and unidirectional carbon fiber-reinforced composites

The mechanical and physical properties of three neat matrix materials, i.e., PEEK (polyetheretherketone) thermoplastic, Hexcel F155 rubber-toughened epoxy and Hercules 8551-7 rubber-toughened epoxy, were experimentally determined. Twelve unidirectional carbon fiber composites, incorporating matrix materials characterized in this or earlier studies (with one exception; the PISO(sub 2)-TPI matrix itself was not characterized), were also tested. These composite systems included AS4/2220-1, AS4/2220-3, T500/R914, IM6/HX1504, T300/4901A (MDA), T700/4901A (MDA), T300/4901B (MPDA), T700/4901B (MPDA), APC2 (AS4/PEEK, ICI), APC2 (AS4/PEEK, Langley Research Center), AS4/8551-7, and AS4/PISO(sub 2)-TPI. For the neat matrix materials, the tensile, shear, fracture toughness, coefficient of thermal expansion, and coefficient of moisture expansion properties were measured as a function of both temperature and moisture content. For the unidirectional composites, axial and transverse tensile, longitudinal shear, coefficient of thermal expansion, and coefficient of moisture expansion properties were determined, at room temperature and 100 C.

Coguill, Scott L.↗
NASA NTRS1988

Naturally occurring continued fractions in the variation of Kepler's equation

A family of functions involving integrals of universal functions is introduced. These functions have some interesting mathematical properties including the fact that they may be expressed as Gaussian continued fractions. A unique method of performing the integration is demonstrated which indicates why these functions may be important in the variation of Kepler's equation.

Shepperd, Stanley W.↗
DOE OSTI2022

Van der Waals heterostructures

The integration of dissimilar materials into heterostructures has become a powerful tool for engineering interfaces and electronic structure. The advent of two-dimensional (2D) materials brought unprecedented opportunities for novel heterostructures in the form of van der Waals stacks, laterally stitched 2D layers, and more complex layered and 3D architectures. This Primer provides an overview of state-of-the-art methodologies for producing such van der Waals heterostructures, focusing on the two fundamentally different strategies, top-down deterministic assembly and bottom-up synthesis. For both approaches, successful techniques, advantages, and limitations are discussed. As important as the fabrication itself is the characterization of the resulting engineered materials, for which a range of analysis techniques covering structure, composition, and emerging functionality are highlighted. Examples of the properties of artificial van der Waals structures include optoelectronics and plasmonics, twistronics, and unique functionality arising from the generalization of van der Waals assembly from 2D- to 3D-crystalline components. Lastly, current issues of reproducibility, limitations, and opportunities for future breakthroughs in terms of enhanced homogeneity, interfacial purity, feature control, and ultimately orders of magnitude increased complexity of van der Waals heterostructures are discussed.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Functionally terminated liquid nitroso fluorocarbon terpolymers

Properties of polymer for conformal coating for electronic circuitry are described. Nitroso fluorocarbon polymers were selected for application. Chemical reactions for production of polymers are discussed. Technique allows regulation of crosslink densities, molecular weight, and viscosity.

Mayes, N.↗
NASA NTRS1972

Smoothing properties of neutral equations

A neutral functional differential equation is defined as d/dt(Dx sub t) = f(x sub t), with D linear, continuous, atomic at zero. The solution generally is no smoother than the initial data after any finite number of steps. A more restrictive class of D-operators for which some smoothing takes place after an infinite number of steps is defined. This result indicates that a solution can be in an omega-limit set only if it corresponds to initial data which are smooth. A space which can be considered as a Banach space with the topology of uniform convergence is also defined.

Hale, J. K.↗
NASA NTRS1992

Scattering properties of Venus' surface

Radar backscatter functions Sigma-(carat)(sub 0)(phi) for incidence angles between 0 less than or equal to phi less than or equal to 4-10 deg were derived from Magellan altimetry radar echoes. The procedure includes constrained solution of a system of simultaneous equations for which the echo-spectrum and echo time profile are inputs. A practical and workable set of constraints was applied; optimization and improved results are expected as the analysis matures. The scattering functions yield information on small-scale surface structures (tens of centimeters to tens of meters) but averaged over hundreds of sq km. RMS surface slopes derived from fits of analytic functions to the Sigma-(carat)(sub 0)(phi) results were converted to map form and show patterns similar to those reported using other techniques. While all three forms are found on Venus, fit residuals imply that an exponential scattering function matches data better than either the Hagfors or Gaussian form in most areas, although the Hagfors function may be a better descriptor at some sites. Limited study of image data indicates that average backscatter cross section, and possibly its slope, can be derived at oblique angles (17 deg less than or equal to phi less than or equal to 45 deg). Offsets of the echo peak in altimetry spectra are surprisingly common and are loosely correlated with Venus topography, but no cause for this phenomenon was identified.

Tyler, G. L.↗
NASA NTRS2017

Challenges Regarding IP Core Functional Reliability

For many years, intellectual property (IP) cores have been incorporated into field programmable gate array (FPGA) and application specific integrated circuit (ASIC) design flows. However, the usage of large complex IP cores were limited within products that required a high level of reliability. This is no longer the case. IP core insertion has become mainstream including their use in highly reliable products. Due to limited visibility and control, challenges exist when using IP cores and subsequently compromise product reliability. We discuss challenges and suggest potential solutions to critical application IP insertion.

IP cores↗