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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Quaternary i-MAX Phases (Mo 2/3 RE 1/3 ) 2 AlC (RE: Dy, Tb, Er): Experimental Characterization and First-Principles Insights into their Fundamental Properties

Rare earth (RE)-based materials have unique electronic, magnetic, and optical properties, leading to the recent discovery of atomically layered solids with the chemical formula (M' 2/3 RE 1/3 ) 2 AlC, which have since garnered significant attention in the scientific community. This study aims to synthesize, characterize, and investigate the structural and thermal stability of the RE i-MAX phases. We prepared i-MAX phases using molybdenum (Mo) as M′ and RE elements as Dy, Tb, and Er, namely (Mo 2/3 Dy 1/3 ) 2 AlC, (Mo 2/3 Tb 1/3 ) 2 AlC, and (Mo 2/3 Er 1/3 ) 2 AlC. Structural characterization through x-ray diffraction (XRD) and Raman spectroscopy confirms the formation of the RE-based i-MAX phase, along with the presence of minor impurity phases in the alloys. Thermogravimetric analysis (TGA) conducted up to 1000°C under ambient conditions reveals that the i-MAX phases remain thermally stable up to approximately 450°C, beyond which oxidation leads to a noticeable weight gain in all samples. Differential scanning calorimetry (DSC) measurements during heating and cooling cycles show endothermic and exothermic peaks for (Mo 2/3 Dy 1/3 ) 2 AlC i-MAX in the 410–420°C range, indicating a temperature-induced minor atomic arrangement. In contrast, these peaks are absent in the Tb- and Er-based i-MAX phases. These findings offer valuable insights into the thermal behavior and stability of these i-MAX phases under thermal stress, contributing to a deeper understanding of their unique properties. Furthermore, first-principles density functional theory (DFT) calculations were performed to investigate the electronic and optical properties of the i-MAX phases. The results reveal their metallic nature, with pronounced contributions from Mo and RE elements near the Fermi level and within the conduction band.

Rare earth↗
DOE OSTI2022

Nano-spectroscopy of excitons in atomically thin transition metal dichalcogenides

Abstract Excitons play a dominant role in the optoelectronic properties of atomically thin van der Waals (vdW) semiconductors. These excitons are amenable to on-demand engineering with diverse control knobs, including dielectric screening, interlayer hybridization, and moiré potentials. However, external stimuli frequently yield heterogeneous excitonic responses at the nano- and meso-scales, making their spatial characterization with conventional diffraction-limited optics a formidable task. Here, we use a scattering-type scanning near-field optical microscope (s-SNOM) to acquire exciton spectra in atomically thin transition metal dichalcogenide microcrystals with previously unattainable 20 nm resolution. Our nano-optical data revealed material- and stacking-dependent exciton spectra of MoSe 2 , WSe 2 , and their heterostructures. Furthermore, we extracted the complex dielectric function of these prototypical vdW semiconductors. s-SNOM hyperspectral images uncovered how the dielectric screening modifies excitons at length scales as short as few nanometers. This work paves the way towards understanding and manipulation of excitons in atomically thin layers at the nanoscale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

Preliminary analysis of WL experiment number 701: Space environment effects on operating fiber optic systems

A brief overview of the analysis performed on WL Experiment number 701 is presented, highlighting the successful operation of the first know active fiber optic links orbited in space. Four operating fiber optic links were exposed to the space environment for a period exceeding five years, situated aboard and external to the Long Duration Exposure Facility (LDEF). Despite the prolonged space exposure to radiation, wide temperature extremums, atomic oxygen interactions, and micrometeorite and debris impacts, the optical data links performed well within specification limits. Early Phillips Laboratory tests and analyses performed on the experiment and its recovered magnetic tape data strongly indicate that fiber optic application in space will have a high success rate.

Taylor, E. W.↗
DOE OSTI2020

Optical quantum nondemolition measurement of a single rare earth ion qubit

Optically-interfaced spins in the solid state are a promising platform for quantum technologies. A crucial component of these systems is high-fidelity, projective measurement of the spin state. Here, we demonstrate single-shot spin readout of a single rare earth ion qubit, Er3+, which is attractive for its telecom-wavelength optical transition and compatibility with silicon nanophotonic circuits. In previous work with laser-cooled atoms and ions, and solidstate defects, spin readout is accomplished using fluorescence on an optical cycling transition; however, Er3+ and other rare earth ions generally lack strong cycling transitions. We demonstrate that modifying the electromagnetic environment around the ion can increase the strength and cyclicity of the optical transition by several orders of magnitude, enabling single-shot quantum nondemolition readout of the ion’s spin with 94.6% fidelity. We use this readout to probe coherent dynamics and relaxation of the spin.

42 ENGINEERING↗
DOE OSTI2025

Deconstructing Chirality: Probing Local and Nonlocal Effects in Azobenzene Derivatives with X-ray Circular Dichroism

Resolving molecular chirality on the atomic scale remains a critical challenge in chemistry. Conventional Optical Circular Dichroism spectroscopy often overlooks subtle and localized structural features. Here, we computationally investigate site-specific X-ray circular dichroism (XCD) across a series of trans-azobenzene derivatives to deconstruct and interpret chiroptical signals at the atomic level. Our modeling reveals that XCD is capable of distinguishing dichroic contributions arising from both a local chiral center and a global molecular twist, revealing their intricate interplay and potential for constructive or destructive interference. We show that sterically induced global distortions can dominate the XCD signal in some cases, even suppressing the response from the chiral center itself. This insight suggests a new molecular design principle for tuning the chiroptical activity, which we extend by proposing strategies to achieve unidirectional photoisomerization through steric gearing. Altogether, this work establishes a quantitative framework for engineering chiroptical responses, laying the foundation for the design of functional chiral systems utilizing principles of unidirectional molecular motor-like conformational dynamics.

X-ray spectroscopy↗
DOE OSTI2020

Preparation of high orbital angular momentum Rydberg states by optical-millimeter-wave STIRAP

Rydberg states of molecules are intrinsically challenging to study due to the presence of fast non-radiative decay pathways, such as predissociation. However, selectively exciting Rydberg states with values of the orbital angular momentum (ℓ) ℓ ≳ 3 is a productive strategy to minimize this rapid decay and to populate molecular Rydberg states with lifetimes that approach those of atoms. Here, in this proof-of-principle demonstration, we transfer population to an nf Rydberg state of the calcium atom by stimulated Raman adiabatic passage, in which an optical and a millimeter-wave field couple the initial and final states via an intermediate nd Rydberg state. Numerical simulations reproduce the observed time and frequency dependences of the population transfer and suggest the utility of this scheme to populate high-ℓ Rydberg states of molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1974

Solar prominences in the extreme ultraviolet as observed from the Apollo Telescope Mount

Observations of quiescent solar prominences with the Harvard College Observatory spectrometer aboard Skylab show that prominence material is optically thick in the Lyman alpha line and the Lyman continuum. The color temperature of the Lyman continuum has a mean of 6600 K and an upward gradient toward the top of the prominence. The departure coefficient of the ground state of hydrogen is found to be of the order of unity, as expected from theory. The optical depth of the C III sheath region is determined directly from the observation of the limb through the prominence and is used to infer the mean electron density and the temperature gradient of the sheath. The result implies that the sheath density is about 0.4, and the temperature gradient about 1.4 times the respective value in the C III transition zone of the quiet sun. The C III triplet-singlet ratio for the prominence is found to give a density compatible, within the uncertainty of the atomic parameters, with the density obtained from the optical depth.

Schmahl, E. J.↗
DOE OSTI2025

Hybrid Basis and Multi-Center Grid Method for Strong-Field Processes

We present a time-dependent framework that combines a hybrid basis, consisting of Gaussian-type orbitals (GTOs) and finite-element discrete-variable representation (FEDVR) functions, with a multicenter grid to simulate strong-field and attosecond dynamics in atoms and molecules. The method incorporates the construction of the orthonormal hybrid basis, the evaluation of electronic integrals, a unitary time-propagation scheme, and the extraction of optical and photoelectron observables. Its accuracy and robustness are benchmarked on one-electron systems such as atomic hydrogen and the dihydrogen cation (H$^+_2$) through comparisons with essentially-exact reference results for bound-state energies, high-harmonic generation spectra, photoionization cross sections, and photoelectron momentum distributions. This work establishes the groundwork for its integration with quantum-chemistry methods, which is already operational but will be detailed in future work, thereby enabling ab initio simulations of correlated polyatomic systems in intense ultrafast laser fields.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Replication Data for: Deconstructing Chirality: Probing Local and Non-local Effects in Azobenzene Derivatives with X-ray Circular Dichroism

Resolving molecular chirality at the atomic scale remains a critical challenge in chemistry. Conventional Optical Circular Dichroism spectroscopy often overlooks subtle and localized structural features. Here, we computationally investigate site-specific X-ray Circular Dichroism (XCD) across a series of trans-azobenzene derivatives to deconstruct and interpret chiroptical signals at the atomic level. Our modeling reveals that XCD is capable of distinguishing dichroic contributions arising from both a local chiral center and global molecular twist, revealing their intricate interplay and potential for constructive or destructive interference. We show that sterically-induced global distortions can dominate the XCD signal in some cases, even suppressing the response from the chiral center itself. This insight suggests a new molecular design principle for tuning chiroptical activity, which we extend by proposing strategies to achieve unidirectional photoisomerization through steric gearing. Altogether, this work establishes a quantitative framework for engineering chiroptical responses, laying the foundation for the design of functional chiral systems utilizing principles of unidirectional molecular motor-like conformational dynamics.

Chemistry↗
NASA NTRS1991

Development of an optically-pumped cesium standard at the Aerospace Corporation

We have initiated a research program to study the performance of compact optically-pumped cesium (Cs) frequency standards, which have potential for future timekeeping applications in space. A Cs beam clock apparatus has been assembled. Basic functions of the frequency standard have been demonstrated. Clock signals are observed with optical pumping schemes using one or two lasers. With two laser pumping, we are able to selectively place up to 80 percent of the atomic population into one of the clock transition states. The observed pattern of clock signal indicates that the velocity distribution of the Cs atoms contributing to the microwave signal is beam-Maxwellian. Thus, in the optically-pumped Cs frequency standards, the entire Cs population in the atomic beam could be utilized to generate the clock signals. This is in contrast to the conventional Cs beam standards where only approx. 1 percent of the atoms in the beam are used. More efficient Cs consumption can lead to improved reliability and increased useful lifetime of the clock. Our preliminary results are summarized in this paper

Yat C. Chan↗
NASA NTRS1999

Changes in the Optical Properties of Materials Are Observed After 18 Months in Low Earth Orbit

Materials located on the exterior of spacecraft in low Earth orbit are subjected to a number of environmental threats, including atomic oxygen, ultraviolet radiation, thermal cycling, and micrometeroid and debris impact. Atomic oxygen attacks materials vulnerable to oxidation. Ultraviolet radiation can break chemical bonds and cause undesirable changes in optical properties. Thermal cycling can cause cracking, and micrometeroid and debris impacts can damage protective coatings. Another threat is contamination. The outgassing of volatile chemicals can contaminate nearby surfaces, changing their thermal control properties. Contaminated surfaces may undergo further change as a result of atomic oxygen and ultraviolet radiation exposure. The Passive Optical Sample Assembly (POSA) experiment was designed as a risk mitigation experiment for the International Space Station. Samples were characterized before launch, exposed for 18 months on the exterior of Mir, and characterized upon their return. Lessons learned from POSA about the durability of material properties can be applied to the space station and other long-duration missions.

Jaworske, Donald A.↗
NASA NTRS1984

Infrared emission associated with chemical reactions on Shuttle and SIRTF surfaces

The infrared intensities which would be observed by the Shuttle Infrared Telescope Facility (SIRTF), and which are produced by surface chemistry following atmospheric impact on SIRTF and the shuttle are estimated. Three possible sources of reactants are analyzed: (1) direct atmospheric and scattered contaminant fluxes onto the shuttle's surface; (2) direct atmospheric and scattered contaminant fluxes onto the SIRTF sunshade; and (3) scattered fluxes onto the cold SIRTF mirror. The chemical reactions are primarily initiated by the dominent flux of reactive atomic oxygen on the surfaces. Using observations of the optical glow to constrain theoretical parameters, it is estimated for source (1) that the infrared glow on the SIRTF mirror will be comparable to the zodiacal background between 1 and 10 micron wavelengths. It is speculated that oxygen reacts with the atoms and the radicals bound in the organic molecules that reside on the shuttle and the Explorer surfaces. It is concluded that for source (2) that with suitable construction, a warm sunshade will produce insignificant infrared glow. It is noted that the atomic oxygen flux on the cold SIRTF mirror (3) is insufficient to produce significant infrared glow. Infrared absorption by the ice buildup on the mirror is also small.

Hollenbach, D. J.↗
NASA NTRS1993

Laser-induced fluorescence detection strategies for sodium atoms and compounds in high-pressure combustors

A variety of laser-induced fluorescence schemes were examined experimentally in atmospheric pressure flames to determine their use for sodium atom and salt detection in high-pressure, optically thick environments. Collisional energy transfer plays a large role in fluorescence detection. Optimum sensitivity, at the parts in 10 exp 9 level for a single laser pulse, was obtained with the excitation of the 4p-3s transition at 330 nm and the detection of the 3d-3p fluorescence at 818 nm. Fluorescence loss processes, such as ionization and amplified spontaneous emission, were examined. A new laser-induced atomization/laser-induced fluorescence detection technique was demonstrated for NaOH and NaCl. A 248-nm excimer laser photodissociates the salt molecules present in the seeded flames prior to atom detection by laser-induced fluorescence.

Weiland, Karen J. R.↗
DOE OSTI2021

Nanoscale properties of lead halide perovskites by scanning tunneling microscopy

Since the introduction of lead halide perovskites, tremendous progress has been made regarding their stability, reproducibility and durability. However, one of the issues that remains is related to the interfacial atomic structure arrangement and structure-property relationship under optical and electrical stimuli. In this critical review, we highlight the recent progress using scanning tunneling microscopy (STM) to understand the nanoscale properties and dynamic processes occurring in these halide perovskite materials. STM is known to be a very challenging technique, which is reflected by the low number of relevant publications in the last years. These initial reports mirror the unique potential of STM to give Ångstrom-scale insight into the (opto)-electronic properties, morphology and underlying electronic structure and provide a path toward harnessing the full potential of these materials. However, care must be taken to understand the effects of the perturbations caused by STM and tailor the measurement conditions accordingly.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Robust control of the minima of high-order harmonics by fine-tuning the alignment of CO 2 molecules for shaping attosecond pulses and probing molecular alignment

In a recent paper, we reported that the position and depth of the minima in the harmonic spectra of CO 2 molecules can be dramatically manipulated by a slight change of the degree of alignment, thus providing a convenient method of shaping attosecond pulses which could lead to the splitting of a typical single attosecond burst into two. Here, we demonstrate that harmonic minima can also be dramatically controlled by changing the pump-probe angles to shape attosecond pulses. In the meanwhile, since the pump-probe angle-dependent harmonic spectra are very sensitive to the degree of alignment, harmonic spectra can also be used to calibrate the alignment distribution of molecules. In this work we identify such robust control of harmonic generation is due to the optical property of CO 2 and the coherent harmonic emission from the oriented molecules. The photoionization transition dipoles (PITDs) of CO 2 exhibit deep minima that change rapidly with molecular orientations accompanied by large phase changes of π in PITDs, thus leading to strong interference when the dipoles are added up coherently.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Functionalizing aromatic compounds with optical cycling centres

Molecular design principles provide guidelines for augmenting a molecule with a smaller group of atoms to realize a desired property or function. Here, we demonstrate that these concepts can be used to create an optical cycling centre, the Ca(I)–O unit, that can be attached to a number of aromatic ligands, enabling the scattering of many photons from the resulting molecules without changing the molecular vibrational state. Such capability plays a central role in quantum state preparation and measurement, as well as laser cooling and trapping, and is therefore a prerequisite for many quantum science and technology applications. We provide further molecular design principles that indicate the ability to optimize and expand this work to an even broader class of molecules. This represents a great step towards a quantum functional group, which may serve as a generic qubit moiety that can be attached to a wide range of molecular structures and surfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Optical pulse-induced ultrafast antiferrodistortive transition in SrTiO 3

The ultrafast dynamics of the antiferrodistortive phase transition in perovskite SrTiO 3 is monitored via time-domain Brillouin scattering. Using femtosecond optical pulses, we initiate a thermally driven tetragonal-to-cubic structural transformation and detect the crystal phase through changes in the frequency of Brillouin oscillations (BO) induced by propagating acoustic phonons. Coupling the measured BO frequency with a spatiotemporal heat diffusion model, we demonstrate that, for a sample kept in the tetragonal phase, deposition of sufficient thermal energy induces a rapid transformation of the heat-affected region to the cubic phase. The initial phase change is followed by a slower reverse cubic-to-tetragonal phase transformation occurring on a timescale of hundreds of picoseconds. Here, we attribute this ultrafast phase transformation in the perovskite to a structural resemblance between atomic displacements of the R-point soft optic mode of the cubic phase and the tetragonal phase, both characterized by anti-phase rotation of oxygen octahedra. The structural relaxation time exhibits a strong temperature dependence consistent with the prediction of the equation of motion describing collective oxygen octahedra rotation based on the energy landscape of the phenomenological Landau theory of phase transitions. Evidence of such a fast structural transition in perovskites can open up new avenues in information processing and energy storage sectors.

36 MATERIALS SCIENCE↗
NASA NTRS1980

The ultraviolet dayglow. I - Far UV emissions of N and N2

Far ultraviolet rocket spectra of N I and N2 dayglow emissions have been analyzed by using AE-E photoelectron spectra, laboratory-measured excitation cross sections, and photochemical models of atomic nitrogen. A self-consistent picture of both optically thick and thin emission features is found by using a model in which the principal production mechanism for N I 1200-A and 1493-A photons is photodissociative excitation of N2. The aeronomic data require that 50-70% of the excited 4 P atoms produced dissociatively have velocities within the Doppler core of the ambient nitrogen atoms, contrary to the expectation that those atoms are produced with large excess kinetic energy. The derived atomic nitrogen density has a maximum density of 2.7 x 10 to the 7th per cu cm at 170 km, a value that is within 40% of that from recent models of odd nitrogen photochemistry.

Meier, R. R.↗