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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Low-Noise Propeller Design with the Vortex Lattice Method: Preliminary Results

The unsteady vortex lattice method (VLM) is a popular approach to mid-fidelity aerodynamic prediction. In this work, an unsteady VLM code is coupled with a form of Farassat’s formulation 1A acoustic analogy and used to design low-noise propellers via gradient-based optimization. Solutions to a few unexpected problems with computing the gradients of the VLM code are discussed, as are preliminary results for an isolated propeller and a propeller-wing interaction case.

Acoustics↗
DOE OSTI2016

RAPID OPTIMAL SPH PARTICLE DISTRIBUTIONS IN SPHERICAL GEOMETRIES FOR CREATING ASTROPHYSICAL INITIAL CONDITIONS

Creating spherical initial conditions in smoothed particle hydrodynamics simulations that are spherically conformal is a difficult task. Here, we describe two algorithmic methods for evenly distributing points on surfaces that when paired can be used to build three-dimensional spherical objects with optimal equipartition of volume between particles, commensurate with an arbitrary radial density function. We demonstrate the efficacy of our method against stretched lattice arrangements on the metrics of hydrodynamic stability, spherical conformity, and the harmonic power distribution of gravitational settling oscillations. We further demonstrate how our method is highly optimized for simulating multi-material spheres, such as planets with core–mantle boundaries.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Stochastic reconstructions of spectral functions: Application to lattice QCD

Here, we present a detailed study of the applications of two stochastic approaches, stochastic optimization method (SOM) and stochastic analytical inference (SAI), to extract spectral functions from Euclidean correlation functions. SOM has the advantage that it does not require prior information. On the other hand, SAI is a more generalized method based on Bayesian inference. Under mean field approximation SAI reduces to the often-used maximum entropy method (MEM), and for a specific choice of the prior SAI becomes equivalent to SOM. To test the applicability of these two stochastic methods to lattice QCD, Firstly, we apply these methods to various reasonably chosen model correlation functions, and present detailed comparisons of the reconstructed spectral functions obtained from SOM, SAI and MEM. Next, we present similar studies for charmonia correlation functions obtained from lattice QCD computations using clover-improved Wilson fermions on large, fine, isotropic lattices at 0:75 and 1:5 T c , T c being the deconfinement transition temperature of a pure gluon plasma. We find that SAI and SOM give consistent results to MEM at these two temperatures.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

High Efficiency Multijunction Devices: Solar Cells, Thermophotovoltaics, LEDs

High-efficiency III-V multijunction solar cells require multiple alloys with optimal bandgaps and excellent material quality. However, many useful alloys are lattice-mismatched to available substrates, and require strain-engineering tricks to enable efficient use. To this extent, we have developed low-dislocation density metamorphic material and optically-thick stress-balanced superlattices, enabling access to a wide variety of III-V alloys. Combined with transparent tunnel junctions, these components allow optimizing multijunction devices for a variety of applications. We have designed multijunction cells for the G173G-terrestrial and AM0-space spectra with record 39.5% and 34.2% efficiency, respectively, and also thermophotovoltaic cells for blackbody spectra that reach over 40% TPV-efficiency. Finally, using these PV components, we demonstrate a multijunction LED with high quantum efficiency.

high-efficiency↗
DOE OSTI2025

Lewis Acid Site Engineering in Chromite Spinels Orchestrated Surface Reconstruction and Surpasses RuO 2 in Oxygen Evolution

Atomic-scale engineering of chromite spinels featuring redox-active tetrahedral A-sites and strong Cr–O covalency offers a promising route to superior platinum-group-metal-free oxygen evolution reaction (OER) catalysts. However, comprehensive studies addressing how cation substitution influences surface chemistry and governs OER activity and durability in chromite spinels remain limited. Here, in this work, a systematic investigation of the multicationic chromite series Ni x Fe y Cr 3−x−y O 4 is presented, identifying composition-dependent Lewis acidity as a descriptor of superior OER performance. It is further demonstrated that tuning surface acidity directly controls dynamic reconstruction processes and lattice-oxygen participation during spinel-based electrocatalysis. Following activation, the optimized Ni 0.8 Fe 0.3 Cr 1.9 O 4 catalyst delivers a current density of 10 mA cm −2 at an overpotential of 235 mV, surpassing RuO 2 , with excellent long-term stability. Integrating microscopic and spectroscopic analysis with operando impedance spectroscopy, it shows that activation generates an oxyhydroxide overlayer and reveals a previously unrecognized link between surface Lewis acidity and the growth kinetics and activity of these shells. Density functional theory calculations indicate that Fe incorporation at octahedral sites raises the O 2p-band center and lowers oxygen-vacancy formation energy, promoting lattice-oxygen activation and triggering reconstruction, yielding enhanced OER. This work integrates cation-driven surface-acidity modulation, acidity-governed reconstruction, and OER activity enhancement into a unified predictive framework for designing earth-abundant spinel-based catalysts.

operando impedance spectroscopy↗
DOE OSTI2022

Optimized geometries for cooperative photon storage in an impurity coupled to a two-dimensional atomic array

The collective modes of two-dimensional ordered atomic arrays can modify the radiative environment of embedded atomic impurities. We analyze the role of the lattice geometry on the impurity's emission linewidth by comparing the effective impurity decay rate obtained for all noncentered Bravais lattices and an additional honeycomb lattice. We demonstrate that the lattice geometry plays a crucial role in determining the effective decay rate for the impurity. In particular, we find that the minimal effective decay rate appears in lattices where the number of the impurity's nearest neighbors is maximal and the number of distinct distances among nearest neighbors is minimal. Here we further show that, in the choice between interstitial and substitutional placement of the impurity, the former always wins by exhibiting a lower decay rate and longer photon storage. For interstitial placements, we determine the optimal impurity position in the lattice plane, which is not necessarily found in the center of the lattice plaquette.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Regulating the surface Pt coordination environment in the PtN overlayers on PtCuN hollow nanospheres for efficient oxygen reduction reaction

Engineering the surface Pt coordination environment is a promising strategy for promoting the kinetically sluggish oxygen reduction reaction (ORR) on Pt-based catalysts. Here, in this study, we achieve the compressive strain effect and electronic effect by Cu and N co-doping to synthesize the PtCuN hollow nanospheres with PtN overlayers (PtCuN@PtN HNSs) using a facile solvothermal synthesis. Electrochemical investigations show that the constructed disordered Pt–N coordination structures effectively facilitate the ORR and stabilize Pt atoms in the compressed lattice, whereas an excessive N-doping can lead to the formation of a structurally unstable Pt nitride phase. Theoretical analyses confirm that the oxygen reduction kinetics on the compressed PtN overlayers are regulated by a synergistic effect resulting from N-doping and lattice compression, circumventing the traditional linear scaling relationships (LSR). The optimized PtCuN@PtN HNSs, with the composition of PtCu 0.29 N 1.1 , demonstrate an area-specific activity of 1.98 mA cm –2 and a mass-specific activity of 1.81 A mg Pt –1 .

36 MATERIALS SCIENCE↗
DOE OSTI2016

Direct experimental evidence for photoinduced strong-coupling polarons in organolead halide perovskite nanoparticles

Echoing the roaring success of their bulk coun-terparts, nano-objects built from organolead halide perov-skites (OLHP) present bright prospects for surpassing the performances of their conventional organic and inorganic analogues in photodriven technologies. Unraveling the pho-toinduced charge dynamics is essential for optimizing OLHP optoelectronic functionalities. However, mapping the carri-er-lattice interactions remains challenging, owing to their manifestations on multiple length scales and time scales. By correlating ultrafast time-resolved optical and X-ray absorp-tion measurements, this work reveals the photoinduced formation of strong-coupling polarons in CH 3 NH 3 PbBr 3 nanoparticles. Such polarons originate from the self-trapping of electrons in the net Coulombic field caused by the dis-placed inorganic nuclei and the oriented organic cations. The transient structural change detected at the Pb L 3 X-ray ab-sorption edge is well captured by a distortion with average bond elongation in the [PbBr 6 ] 2- motif. As a result, general implications for designing novel OLHP nanomaterials targeting the active utilization of these quasi-particles are outlined.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Efficiently Measuring 𝑑-Wave Pairing and Beyond in Quantum Gas Microscopes

Understanding the mechanism of high-temperature superconductivity is among the most important problems in physics, one for which quantum simulation can provide new insights. However, it remains challenging to characterize superconductivity in existing cold-atom quantum simulation platforms. Here, in this work, we introduce a protocol for measuring a broad class of observables in fermionic quantum gas microscopes, including long-range superconducting pairing correlations (after a repulsive-to-attractive mapping). The protocol only requires global controls followed by site-resolved particle number measurements—capabilities that have been already demonstrated in multiple experiments—and is designed by analyzing the Hilbert space of fermions on two sites. The protocol is sample-efficient and we further optimize our pulses for robustness to experimental imperfections such as lattice inhomogeneity. Our Letter introduces a general tool for manipulating quantum states on optical lattices, enhancing their ability to tackle problems such as high-temperature superconductivity.

Hubbard model↗
NASA NTRS1995

InGaAsSb/GaSb thermophotovoltaic cells

AstroPower is developing InGaAsSb thermophotovoltaic (TPV) devices. This photovoltaic cell is a two-layer epitaxial InGaAsSb structure formed by liquid-phase epitaxy on a GaSb substrate. The (direct) bandgap of the In(1 - x)Ga(x)As(1 -y)Sb(y) alloy is 0.50 to 0.55 eV, depending on its exact alloy composition (x, y); and is closely lattice-matched to the GaSb substrate The use of the quaternary alloy, as opposed to a ternary alloy - such as, for example, InGaAs/InP - permits low bandgap devices optimized for 1000 to 1500 C thermal sources with, with at the time, near-exact lattice matching to the GaSb substrate. Lattice-matching is important since even a small degree of lattice mismatch degrades device performance and reliability and increases processing complexity. For bandgaps of 0.52 eV,Fo internal quantum efficiencies as high as 95% have been measured at a wavelength of 2 microns. At 1 micron wavelengths, internal quantum efficiencies of 55% have been observed. The open-circuit voltage at currents of 0.3 A/sq cm is 0.220 volts and 0.260 V for current densities of 2 A/sq cm. Fill factors of 56% have also been measured. These preliminary results lead to the conclusion that the GaSb-based quaternary compounds provide a viable and high performance energy conversion solution for thermophotovoltaic systems operating with 1000 to 1500 C source temperatures.

Mauk, M. G.↗
NASA NTRS1996

InGaAsSb/GaSb thermophotovoltaic cells

AstroPower is developing InGaAsSb thermophotovoltaic (TPV) devices. This photovoltaic cell is a tvo-layer epitaxial InGaAsSb structure formed by liquid-phase epitaxy on a GaSb substrate The (direct) bandgap of the In(1-x)Ga(x)As(1-y)Sb(y) alloy is 0.50 to 0.55 eV, depending on its exact alloy composition (x,y); and is closely lattice-matched to the GaSb substrate. The use of the quaternary alloy as opposed to a ternary alloy -- such as, for example, InGaAs/InP -- permits low bandgap devices optimized for 1000 to 1500 C thermal sources with, at the same time, near-exact lattice matching to the GaSb substrate. Lattice-matching is important since even a small degree of lattice mismatch degrades device performance and reliability and increases processing complexity. Internal quantum efficiencies as high as 95% have been measured at a wavelength of 2 microns. At 1 micron wavelengths, internal quantum efficiencies of 55% have been observed. The open-circuit voltage at currents of 0.3 A/cm(exp 2) is 0.220 volts and 0.260 V for current densities of 2 A/cm(exp 2). Fill factors of 56% have been measured at 60 mA/cm(exp 2). However as current density increases there is some decrease in fill factor. Our results to date snow that the GaSb-based quaternary compounds provide a viable and high performance energy conversion solution for thermophotovoltaic systems operating with 1000 to 1500 C source temperatures.

Shellenbarger, Z. A.↗
DOE OSTI2017

Versatile strain-tuning of modulated long-period magnetic structures

In this paper, we report a detailed small-angle neutron scattering (SANS) study of the skyrmion lattice phase of MnSi under compressive and tensile strain. In particular, we demonstrate that tensile strain applied to the skyrmion lattice plane, perpendicular to the magnetic field, acts to destabilize the skyrmion lattice phase. Finally, this experiment was enabled by our development of a versatile strain cell, unique in its ability to select the application of either tensile or compressive strain in-situ by using two independent helium-actuated copper pressure transducers, whose design has been optimized for magnetic SANS on modulated long-period magnetic structures and vortex lattices, and is compact enough to fit in common sample environments such as cryostats and superconducting magnets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Thermal Performance of Triply Periodic Minimal Surface Lattice Structures in Single-Phase Dielectric Fluid Cooling of Power Electronics

Additive manufacturing has transformed thermal management by enabling the production of complex, optimized geometries that conventional manufacturing methods cannot achieve. This study investigates the single-phase convective heat transfer performance of gyroid triply periodic minimal surface (TPMS) lattice structures with functional porosity. TPMS structures provide high surface area to volume ratios and are amenable to 3D printing. A gyroid numerical model was created and validated against an existing experimental study with a similar feature size to the investigated geometries. The TPMS structure has a periodic width of 1.6 mm, a length of 10 mm, and a height of 4 mm, with a functional porosity ranging from 0.5 to 0.8, decreasing with distance from the heated surface. Three different flow configurations were examined for an inlet fluid temperature of 70 °C. The inlet velocities range from 0.01 to 1.2 m/s, corresponding to a Reynolds number range of 10–900 with a heat flux of 50 W/cm 2 applied at the base. AmpCool ® AC-110 dielectric fluid (Prandtl number 59.5) was used as the coolant. Thermal performance and friction characteristics were studied for the three flow orientations. The parallel flow configuration was identified as the most efficient for heat removal. A detailed analysis of the numerical results highlights the underlying physics behind the thermal performance differences among the flow configurations.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2018

Lattice distortion in a strong and ductile refractory high-entropy alloy

Here, the maximization of the mixing entropy with the optimal range of enthalpy in high-entropy alloys (HEAs) can promote the formation of a stable single solid-solution phase with the absence of competing intermetallic compounds. The resultant effects, such as lattice distortion, can contribute to excellent mechanical properties, which has motivated numerous efforts to develop and design single-phase HEAs. However, challenges still remain, particularly on quantifying the lattice distortion and relating it to materials properties. In this study, we have developed a NbTaTiV refractory HEA with a single body-centered-cubic (BCC) structure using an integrated experimental and theoretical approach. The theoretical efforts include thermodynamic modeling, i.e., CALculation of PHAse Diagram (CALPHAD). The microstructural evolutions have been investigated by systematic heat-treatment processes. The typical dendrite microstructure was observed, which is caused by the elemental segregation during the solidification in the as-cast condition. The structural inhomogeneity and chemical segregation were completely eliminated by the proper homogenization treatment at 1200 °C for 3 days. The homogeneous elemental distribution was quantitatively verified by the Atom Probe Tomography (APT) technique. Importantly, results indicate that this HEA exhibits the high yield strength and ductility at both room and high temperatures (up to 900 °C). Furthermore, the effects of the high mixing entropy on the mechanical properties are discussed and quantified in terms of lattice distortions and interatomic interactions of the NbTaTiV HEA via first-principles calculations. It is found that the local severe lattice distortions are induced, due to the atomic interactions and atomic-size mismatch in the homogenization-treated NbTaTiV refractory HEA.

36 MATERIALS SCIENCE↗
DOE OSTI2022

MOOGLE: A Multi-Objective Optimization tool for three-dimensional nuclear fuel assembly design

MOOGLE is a new genetic algorithm methodology for the three-dimensional design of nuclear fuel assemblies. MOOGLE uses common fuel rod types as the decision variable to develop a suite of three-dimensional fuel assemblies to provide optimized solutions to the design problem. Pressurized Water Reactor (PWR) fuel assemblies were optimized using IFBA and gadolinium (Gd 2 O 3 ) as burnable poisons in order to compare how burnable poison choice affects optimization results. Boiling Water Reactor (BWR) fuel bundles were also optimized using three unique fuel rod palettes to study how the size of the design space affects optimization results. Burnable poison analysis showed that utilizing IFBA and Gd 2 O 3 as burnable poisons produced the best and widest range of optimized solutions. Further, BWR fuel bundle optimization results indicate that the inclusion of additional fuel rod types produced a wider solution space but did not improve optimization results for regions explored using fewer unique fuel rods. These tests demonstrate MOOGLE's ability to analyze the tradeoffs between the inclusion of different fuel elements and their effects on assembly performance.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Derivative-free optimization of a rapid-cycling synchrotron

Here, we develop and solve a constrained optimization model to identify an integrable optics rapid-cycling synchrotron lattice design that performs well in several capacities. Our model encodes the design criteria into 78 linear and nonlinear constraints, as well as a single nonsmooth objective, where the objective and some constraints are defined from the output of Synergia, an accelerator simulator. We detail the difficulties of the 23-dimensional simulation-constrained decision space and establish that the space is nonempty. We use a derivative-free manifold sampling algorithm to account for structured nondifferentiability in the objective function. Our numerical results quantify the dependence of solutions on constraint parameters and the effect of the form of objective function.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Data–driven and constrained optimization of semi–local exchange and nonlocal correlation functionals for materials and surface chemistry

Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Herein, we present an empirical approach to simultaneously optimize semi-local exchange and nonlocal correlation of a density functional approximation to improve these energetics. A combination of reference data for solid bulk, surface, and gas-phase chemistry and physical exchange-correlation model constraints leads to the VCML-rVV10 exchange-correlation functional. Owing to the variety of training data, the applicability of VCML-rVV10 extends beyond surface chemistry simulations. It provides optimized gas phase reaction energetics and an accurate description of bulk lattice constants and elastic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Mineralogical, Elemental and Tomographic Reconnaissance Investigation for CLPS (“METRIC”)

METRIC comprises a suite of two instruments in a Lunar lander that perform X-ray diffraction (XRD) for mineral structure, X-ray fluorescence (XRF) for elemental composition, and X-ray Micro Computed Tomography (XCT) for 3D internal micromorphology. The instruments are accompanied by optical-near IR cameras to provide local geologic context. The Honeybee Robotics PlanetVac pneumatic sampling and transfer system [1],positioned on a lander footpad, will deliver sieved regolith to the X-ray instruments for analysis. The instrument suite is intended for delivery to the lunar surface on a Commercial Lunar Payload Services (CLPS) lander. The METRICXRD/F instrument draws on heritage from the Mars Science Laboratory CheMin instrument [2] and improves upon the design in multiple ways [3]. Like CheMin, Rietveld refinement and full-pattern fitting of METRIC XRD data can identify minerals at a detection limit of ~1 wt.%, quantify their abundances when present at >3 wt.%, and determine mineral composition (e.g., Fo#in olivine) from lattice parameters for minerals present at >5 wt.%[4,5]. An optimized XRF geometry provides for improved detection and quantification of major, minor and trace elements. The METRIC XCT instrument is a miniaturized X-ray Computed Tomography scanner[6]. Lunar regolith is delivered to a 3 mm diameter, 10 mm long graphite tube inside the instrument. The tube is rotated through 360°in 0.9deg.incrementsand a divergent point source X-ray beam is directed through the material. A Charge Coupled Device (CCD)records attenuation images whose brightness and contrast area function of average atomic number and density. Quantitative data, including particle and void sizes, 3D particle shape parameters, modal volumes and pore geometry can be derived from the resulting 3D reconstructions(voxel resolution: 30 μm). Crystal morphologies derived from METRIC XCT data complement the bulk mineralogy determined by the METRIC XRD/F and provide a measure of grain size distribution for the different phases. Taken together, the METRIC instrument suite determines crystal structure, elemental composition and morphology, three principal characteristics of geological materials that are highly useful in determining the origin and subsequent processing of lunar regolith.

Moon↗