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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Picometer Differential Wavefront Metrology by Nonlinear Zernike Wavefront Sensing for LUVOIR

We propose the Nonlinear Zernike wavefront sensor (NLZWFS) for out-of-band differential wavefront sensing to augment primary mirror stability on LUVOIR and similar mission concepts during exoplanet coronagraphy. This new data analysis paradigm involving a full polychromatic scalar physical optics model for the phase-shifting Zernike wavefront sensor removes the linearity assumptions which would otherwise prevent accurate sensing. We show Monte-Carlo simulations of NLZWFS and focus-diverse phase retrieval to understand the exposure times necessary to achieve picometer-level stability in the telescope wavefront.

Redding, David C.↗
DOE OSTI2024

Diverse high-pressure chemistry in Y-NH 3 BH 3 and Y–paraffin oil systems

The yttrium-hydrogen system has gained attention because of near-ambient temperature superconductivity reports in yttrium hydrides at high pressures. We conducted a study using synchrotron single-crystal x-ray diffraction (SCXRD) at 87 to 171 GPa, resulting in the discovery of known (two YH3 phases) and five previously unknown yttrium hydrides. These were synthesized in diamond anvil cells by laser heating yttrium with hydrogen-rich precursors—ammonia borane or paraffin oil. The arrangements of yttrium atoms in the crystal structures of new phases were determined on the basis of SCXRD, and the hydrogen content estimations based on empirical relations and ab initio calculations revealed the following compounds: Y 3 H 11 , Y 2 H 9 , Y 4 H 23 , Y 13 H 75 , and Y 4 H 25 . The study also uncovered a carbide (YC 2 ) and two yttrium allotropes. Complex phase diversity, variable hydrogen content in yttrium hydrides, and their metallic nature, as revealed by ab initio calculations, underline the challenges in identifying superconducting phases and understanding electronic transitions in high-pressure synthesized materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Charge-induced atomic strain as a predictor of structural phase transformation in rare-earth intermetallics

We present a descriptor based on charge-induced atomic strain in crystalline lattices for predicting structural phase transformations in rare-earth intermetallic compounds containing lanthanides and transition metals. The charge-induced local atomic strain was obtained from structural optimization of experimentally known crystalline phases using state of the art density-functional theory methods. The predictive power of the descriptor was evaluated on 𝑅⁢𝐸 2 ⁢In (𝑅𝐸 = rare earth) compounds, a class known for diverse phase transformations. We show that incorporating quantum-mechanical effects—such as local charge distribution, bonding, symmetry, and electronic structure—enhances the robustness of the descriptor. To gain further insight, we analyzed phononic and electronic behavior in Y 2 ⁢In and demonstrated that experimental phase transformations are captured only when atomic strain effects are included. The descriptor was further used to predict structural phase changes in (Y⁢b 1–𝑥 ⁢E⁢r 𝑥 ) 2 ⁢In and G⁡d 2 ⁡(I⁢n 1–𝑥⁢ A⁢l 𝑥 ), with predictions confirmed by x-ray powder diffraction. Here, while the current study is focused on lanthanide-based intermetallics, the underlying principles of the descriptor suggest potential applicability to other closely related classes of rare-earth intermetallics.

Density functional theory↗
NASA NTRS1992

Phasing of a space based segmented submillimeter wavelength telescope using focal plane measurements

As part of a technology development program for realizing a space based submillimeter telescope, two different approaches to the absolute phasing of a segmented primary mirror using focal plane measurements have been implemented for feasibility. The method of optimization by simulated annealing evaluates the image quality of a point spread function after all the telescope segments have been randomly moved. It accepts each iteration which improves the image quality, as well as a random number of iterations which do not, thus keeping the Strehl in the initialization procedure from falling into local maxima. Methods for determining the annealing schedule, and the step size for random segment movements are presented and discussed. Using phase diversity and a model for the telescope imaging system, a nonlinear least squares algorithm has also been implemented which parameterizes each of the segment actuator movements. Using multiple out of focus images, the segment actuator positions are estimated using an iterative procedure. Nonlinear least squares, although computationally intensive, offers a large savings in the actuator movements over simulated annealing and pairwise phasing methods for large numbers of segments. These algorithms have been integrated into a general simulation program which models the behavior of the telescope under anticipated space conditions.

Levine, B. M.↗
DOE OSTI2023

Design of Electrostatic Aberration Correctors for Scanning Transmission Electron Microscopy

Abstract In a scanning transmission electron microscope (STEM), producing a high-resolution image generally requires an electron beam focused to the smallest point possible. However, the magnetic lenses used to focus the beam are unavoidably imperfect, introducing aberrations that limit resolution. Modern STEMs overcome this by using hardware aberration correctors comprised of many multipole elements, but these devices are complex, expensive, and can be difficult to tune. We demonstrate a design for an electrostatic phase plate that can act as an aberration corrector. The corrector is comprised of annular segments, each of which is an independent two-terminal device that can apply a constant or ramped phase shift to a portion of the electron beam. We show the improvement in image resolution using an electrostatic corrector. Engineering criteria impose that much of the beam within the probe-forming aperture be blocked by support bars, leading to large probe tails for the corrected probe that sample the specimen beyond the central lobe. We also show how this device can be used to create other STEM beam profiles such as vortex beams and probes with a high degree of phase diversity, which improve information transfer in ptychographic reconstructions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2007

Closed Loop, DM Diversity-based, Wavefront Correction Algorithm for High Contrast Imaging Systems

High contrast imaging from space relies on coronagraphs to limit diffraction and a wavefront control systems to compensate for imperfections in both the telescope optics and the coronagraph. The extreme contrast required (up to 10(exp -10) for terrestrial planets) puts severe requirements on the wavefront control system, as the achievable contrast is limited by the quality of the wavefront. This paper presents a general closed loop correction algorithm for high contrast imaging coronagraphs by minimizing the energy in a predefined region in the image where terrestrial planets could be found. The estimation part of the algorithm reconstructs the complex field in the image plane using phase diversity caused by the deformable mirror. This method has been shown to achieve faster and better correction than classical speckle nulling.

Give'on, Amir↗
DOE OSTI2025

Computational Analysis of the Energetic Stability of High-Entropy Structures of a Prototypical Lanthanide-Based Metal–Organic Framework

High-entropy materials are characterized by their complex compositions, typically comprising five or more elements in near-equiatomic proportions. Applying this concept to metal ions in metal−organic frameworks (MOFs) has paved the way for exploring a new class of high-entropy MOFs. While the compositional strategy of high-entropy materials leverages configurational entropy to aid thermodynamic stability, it also poses significant analytical challenges due to the vast compositional landscape and diverse phases that these materials can adopt. We present a computational study of several complexities associated with selecting potential high-entropy versions of a prototype lanthanidebased MOF. We compute the energetics of metal mixing of these heterometallic MOFs using density functional theory (DFT) and machine learning interatomic potential (MLIP) methods. The use of MLIP methods allows a systematic exploration of the convex hull of thermodynamically stable MOF structures containing up to 5 distinct metals.

Chemical structure↗
DOE OSTI2021

Exotic Long-Range Surface Reconstruction on La 0.7 Sr 0.3 MnO 3 Thin Films

Due to an extremely diverse phase space, La 1–x Sr x MnO 3 , as with other manganites, offers a wide range of tunability and applications including colossal magnetoresistance and use as spin-polarized electrodes. Here, we study an unprecedented, exotic surface reconstruction (6 × 6) in La 1–x Sr x MnO 3 (x = 0.3) observed via low-energy electron diffraction (LEED). Scanning tunneling microscopy (STM) shows the surface is relatively flat, with unit-cell step heights, and X-ray photoelectron spectroscopy (XPS) reveals a strong degree of Sr segregation at the surface. By combining electron diffraction and first-principles computations, we propose that the long-range surface reconstruction consists of a Sr-segregated surface with La (6 × 6) ordering. This study expands our understanding of manganite systems and underscores their ability to form interesting surface reconstructions, driven largely by cation segregation that can potentially be controlled for tuning surface ordering.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Off-Equilibrium Reactivity of Boron-Enriched Metal Diboride Surfaces in Electroreduction Conditions

Boron-based materials, featuring B-dependent reactivity and diverse phases, are emerging as promising catalyst systems. However, the catalytic mechanism on many borides remains poorly understood due to complex surface reconstructions under reaction conditions. Here, we investigate the MoB 2 surface in conditions of hydrogen evolution reaction in acidic media, using grand canonical global optimization, grand canonical density functional theory, ab initio molecular dynamics, free energy surface sampling, and an analytical model for electrochemical barrier evaluation. We propose a boron-enrichment strategy to tune the surface reactivity of the hexagonal face of MoB 2 . We reveal the dynamic nature of the B-enriched surface under H coverage and kinetic trapping of the system in the metastable regime with an extensive examination of the deactivation pathways. The metastable center B site on B-enriched surfaces, featuring buckled-up configuration and a usual relaxation effect, is found to be highly active toward HER via the Volmer–Heyrovsky mechanism. In conclusion, this work demonstrates how off-equilibrium behaviors can arise from the interplay between adsorbate coverage and surface reconstruction on a seemingly simple surface, and we present a theoretical framework and computational workflows to address these behaviors, along with other realistic complexities, in kinetics simulations.

Adsorption↗
DOE OSTI2025

Nonlinear Topological Photonics: Capturing Nonlinear Dynamics and Optical Thermodynamics

Combining multiple optical resonators or engineering dispersion of complex media has provided an effective method for demonstrating topological physics controlling photons in unprecedented ways such as unidirectional light propagation and spatially localized modes between an interface or on a corner. Further, adding nonlinear responses to those topological photonic systems has enabled achieving diverse phases of photons in both space and time, allowing for more functionalities in photonic devices that provide a new playground for studying dynamic features of nonlinear topological systems. However, most methods for describing nonlinear topological photonic systems rely on linear topological theories, making it challenging to accurately characterize the topology of nonlinear systems. Thus, substantial efforts have focused on rigorously describing nonlinear topological phases and developing effective tools to analyze nonlinear topological effects. Meanwhile, coupled multimode optical waveguides with nonlinear dynamic responses provide an excellent platform for the statistical description of photons, opening a new paradigm called “optical thermodynamics”. This review will introduce the basic concepts of nonlinear topological photonics and the recent development of theoretical approaches focusing on data-driven approaches for creating phase diagrams as well as the spectral localizer framework and the pseudospectrum method for understanding optical nonlinearities in topological systems. In addition, the new concept of optical thermodynamics will be introduced with some recent theoretical works.

Topological photonics↗
DOE OSTI2024

Discovery of charge order above room-temperature in the prototypical kagome superconductor La(Ru1−xFex)3Si2

Abstract The kagome lattice is an intriguing and rich platform for discovering, tuning and understanding the diverse phases of quantum matter, crucial for advancing modern and future electronics. Despite considerable efforts, accessing correlated phases at room temperature has been challenging. Using single-crystal X-ray diffraction, we discovered charge order above room temperature in La(Ru 1−x Fe x ) 3 Si 2 (x= 0, 0.01, 0.05), where charge order related to out-of-plane Ru atom displacements appears belowT CO,I ≃ 400 K. The secondary charge ordered phase emerges belowT CO,II ≃ 80–170 K. Furthermore, first principles calculations reveal both the kagome flat band and the van Hove point near the Fermi energy in LaRu 3 Si 2 , driven by Ru-dz 2 orbitals. Our results identify LaRu 3 Si 2 as the kagome superconductor with the highest known charge ordering temperature, offering a promising avenue for researching room temperature quantum phases and developing related technologies.

Physics↗
DOE OSTI2021

A review of tidal energy—Resource, feedbacks, and environmental interactions

The ocean contains a variety of renewable energy resources, little of which has been exploited. Here, we review both tidal range and tidal stream energy, with a focus on the resource, feedbacks, and environmental interactions. The review covers a wide range of timescales of relevance to tidal energy, from fortnightly (spring-neap) and semi-diurnal variability, down to array, and device-scale turbulence. When simulating the regional tidal energy resource, and to assess environmental impacts, it is necessary to account for feedbacks between the tidal array and the resource itself. We critically review various methods for simulating energy extraction, from insights gained through theoretical studies of “tidal fences” in idealized channels, to realistic three-dimensional model studies with complex geometry and arrays of turbines represented by momentum sinks and additional turbulence due to the presence of rotors and support structures. We discuss how variability can be reduced by developing multiple (aggregated) sites with a consideration of the enhanced phase diversity offered by exploiting less energetic tidal currents. This leads to future research questions that have not yet been explored in depth at first-generation tidal sites in relatively sheltered channels (e.g., the interaction of waves with currents). Such enhanced understanding of real sea conditions, including the effects of wind and waves, leads to our other identified primary future research direction—reduced uncertainties in turbulence predictions, including the development of realistic models that simulate the interaction between ambient turbulence and the turbulence resulting from multiple wakes, and changes to system-wide hydrodynamics, water quality, and sedimentation.

Environmental impacts↗
DOE OSTI2026

Spectro-Microscopic Analysis of Soot Particle Composition and Source Attribution

Ambient soot particles significantly impact Earth’s radiative balance, human health, and atmospheric visibility. Their microstructural properties depend on formation and aging mechanisms, which vary by emission source and atmospheric processes. Hence, accurately identifying sources of soot enhances our understanding of their physicochemical properties and atmospheric implications. This study used a multi-modal approach to characterize and attribute sources of submicron soot particles collected in Israel during new particle formation events, biomass burning episodes, and background atmospheric conditions. Synchrotron-based X-ray microscopy was used to map soot (elemental carbon), organic carbon, and inorganic species. Implemented atomic force microscopy showed highly diverse phase states, with soot consistently exhibiting a solid-like phase. Automated µ-Raman analysis was subsequently performed on ~690 particles, identifying three soot classes based on spectral features corresponding to the "Defect" (D) and "Graphite" (G) bands of soot. We applied two-peak and five-peak fitting approaches to deconvolute the “Defect” peaks (D1, D2, D3, and D4) and G band from average Raman, revealing varying degrees of graphitic order. The degree of graphitic order was determined from metrics such as the D3 peak area, often observed when soot was internally mixed with organic material. Raman spectral features, along with temporal variations in particle classes contributions, suggest that Particle Type 1 corresponds to traffic related soot and Particle Type 2 to less graphitic soot from biomass burning, while Particle Type 3 is associated with more heterogeneous particulate representative of soot-OC mixtures emitted during new particle formation and biomass burning episodes.

Rivera-Adorno, Felipe (ORCID:0000000273557999)↗
DOE OSTI2023

High-speed Focal Plane Wave Front Sensing with an Optical Chopper

Focal plane wave front sensing and control is a critical approach to reducing noncommon path errors between a conventional astronomical adaptive optics (AO) wave front sensor (WFS) detector and a science camera. However, in addition to mitigating noncommon path errors, recent focal plane wave front sensing techniques have been developed to operate at speeds fast enough to enable "multi-WFS" AO, where residual atmospheric errors are further corrected by a focal plane WFS. Although a number of such techniques have been recently developed for coronagraphic imaging, here we present one designed for noncoronagraphic imaging. Utilizing conventional AO system components, this concept additionally requires (1) a detector imaging the focal plane of the WFS light source and (2) a pupil plane optical chopper device that is the noncommon path to the first WFS and is synchronized to the focal plane imager readout. These minimal hardware requirements enable the temporal amplitude modulation to resolve the sine ambiguity of even wave-front modes for low, mid, and high wave front spatial frequencies. Similar capabilities have been demonstrated with classical phase diversity by defocusing the detector, but such techniques are incompatible with simultaneous science observations. This optical chopping technique, however, enables science imaging at up to 50% duty cycle. In conclusion, we present both simulations and laboratory validation of this concept on SEAL, the Santa Cruz Extreme AO Laboratory testbed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Density-matrix mean-field theory

Mean-field theories have proven to be efficient tools for exploring diverse phases of matter, complementing alternative methods that are more precise but also more computationally demanding. Conventional mean-field theories often fall short in capturing quantum fluctuations, which restricts their applicability to systems with significant quantum effects. In this article, we propose an improved mean-field theory, density-matrix mean-field theory (DMMFT). DMMFT constructs effective Hamiltonians, incorporating quantum environments shaped by entanglements, quantified by the reduced density matrices. Therefore, it offers a systematic and unbiased approach to account for the effects of fluctuations and entanglements in quantum ordered phases. As demonstrative examples, we show that DMMFT can not only quantitatively evaluate the renormalization of order parameters induced by quantum fluctuations, but can also detect the topological quantum phases. Additionally, we discuss the extensions of DMMFT for systems at finite temperatures and those with disorders. Our work provides an efficient approach to explore phases exhibiting unconventional quantum orders, which can be particularly beneficial for investigating frustrated spin systems in high spatial dimensions.

Physics↗
NASA NTRS2004

Pre-Hardware Optimization and Implementation Of Fast Optics Closed Control Loop Algorithms

One of the main heritage tools used in scientific and engineering data spectrum analysis is the Fourier Integral Transform and its high performance digital equivalent - the Fast Fourier Transform (FFT). The FFT is particularly useful in two-dimensional (2-D) image processing (FFT2) within optical systems control. However, timing constraints of a fast optics closed control loop would require a supercomputer to run the software implementation of the FFT2 and its inverse, as well as other image processing representative algorithm, such as numerical image folding and fringe feature extraction. A laboratory supercomputer is not always available even for ground operations and is not feasible for a night project. However, the computationally intensive algorithms still warrant alternative implementation using reconfigurable computing technologies (RC) such as Digital Signal Processors (DSP) and Field Programmable Gate Arrays (FPGA), which provide low cost compact super-computing capabilities. We present a new RC hardware implementation and utilization architecture that significantly reduces the computational complexity of a few basic image-processing algorithm, such as FFT2, image folding and phase diversity for the NASA Solar Viewing Interferometer Prototype (SVIP) using a cluster of DSPs and FPGAs. The DSP cluster utilization architecture also assures avoidance of a single point of failure, while using commercially available hardware. This, combined with the control algorithms pre-hardware optimization, or the first time allows construction of image-based 800 Hertz (Hz) optics closed control loops on-board a spacecraft, based on the SVIP ground instrument. That spacecraft is the proposed Earth Atmosphere Solar Occultation Imager (EASI) to study greenhouse gases CO2, C2H, H2O, O3, O2, N2O from Lagrange-2 point in space. This paper provides an advanced insight into a new type of science capabilities for future space exploration missions based on on-board image processing for control and for robotics missions using vision sensors. It presents a top-level description of technologies required for the design and construction of SVIP and EASI and to advance the spatial-spectral imaging and large-scale space interferometry science and engineering.

Kizhner, Semion↗
NASA NTRS2009

Non-invasive Optical End-to-End Test of a Large TMA Telescope (JWST) from the Intermediate Focus

The James Webb Space Telescope (JWST) requires testing of the full optical system in a cryogenic vacuum environment before launch. Challenges with the telescope architecture and the test environment lead to placing removable optical test sources at the Cassegrain intermediate focus of the Telescope. The Science Instrument suite will be used to align the telescope and to verify the wavefront error. The Science Instruments capture test images that are analyzed using focus diverse phase retrieval. The wavefront sensing algorithms have the large dynamic range required to measure the relatively small wavefronts of interest in the presence of the large aberrations resulting from the off-axis source locations at the intermediate focus. These inherent aberrations of the off-axis design are removed analytically from the measured data. The test design and in-situ wavefront sensing process enables a number of tests to verify the alignment and optical quality of the system.

Whitman, Tony↗
NASA NTRS2012

Intelligent Optical Systems Using Adaptive Optics

Until recently, the phrase adaptive optics generally conjured images of large deformable mirrors being integrated into telescopes to compensate for atmospheric turbulence. However, the development of smaller, cheaper devices has sparked interest for other aerospace and commercial applications. Variable focal length lenses, liquid crystal spatial light modulators, tunable filters, phase compensators, polarization compensation, and deformable mirrors are becoming increasingly useful for other imaging applications including guidance navigation and control (GNC), coronagraphs, foveated imaging, situational awareness, autonomous rendezvous and docking, non-mechanical zoom, phase diversity, and enhanced multi-spectral imaging. The active components presented here allow flexibility in the optical design, increasing performance. In addition, the intelligent optical systems presented offer advantages in size and weight and radiation tolerance.

Clark, Natalie↗