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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
DOE OSTI2023

Simultaneous bright- and dark-field X-ray microscopy at X-ray free electron lasers

Abstract The structures, strain fields, and defect distributions in solid materials underlie the mechanical and physical properties across numerous applications. Many modern microstructural microscopy tools characterize crystal grains, domains and defects required to map lattice distortions or deformation, but are limited to studies of the (near) surface. Generally speaking, such tools cannot probe the structural dynamics in a way that is representative of bulk behavior. Synchrotron X-ray diffraction based imaging has long mapped the deeply embedded structural elements, and with enhanced resolution, dark field X-ray microscopy (DFXM) can now map those features with the requisite nm-resolution. However, these techniques still suffer from the required integration times due to limitations from the source and optics. This work extends DFXM to X-ray free electron lasers, showing how the $$10^{12}$$ 10 12 photons per pulse available at these sources offer structural characterization down to 100 fs resolution (orders of magnitude faster than current synchrotron images). We introduce the XFEL DFXM setup with simultaneous bright field microscopy to probe density changes within the same volume. This work presents a comprehensive guide to the multi-modal ultrafast high-resolution X-ray microscope that we constructed and tested at two XFELs, and shows initial data demonstrating two timing strategies to study associated reversible or irreversible lattice dynamics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Ultrafast heat transfer in single palladium nanocrystals seen with an X-ray free-electron laser

We report transient highly strained structural states in individual palladium (Pd) nanocrystals, electronically heated using an optical laser, which precede their uniform thermal expansion. Using an X-ray free-electron laser probe, the evolution of individual 111 Bragg peaks is measured as a function of delay time at various laser fluences. Above a laser fluence threshold at a sufficient pump-probe delay, the Bragg peak splits into multiple peaks, indicating heterogeneous strain, before returning to a single peak, corresponding to even heat distribution throughout the lattice expanded crystal. Our findings are supported by a lattice displacement and strain model of a single nanocrystal at different delay times, which agrees with the experimental data. Our observations have implications for understanding femtosecond laser interactions with metals and the potential photo-catalytic performance of Pd.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Mechanistic Insights into Defect-Mediated Crystallization Revealed by Lattice Strain Evolution

Structural defects and lattice strain are intrinsic to many crystalline materials, yet their roles in controlling chemical reaction mechanisms and directing crystallization pathways remain poorly understood. Here, in this study, we revealed the three-dimensional evolution of strain and dislocation defects at the nanoscale during the growth of heterogeneously nucleated barite (BaSO 4 ) and calcite (CaCO 3 ) crystals by using coherent X-ray scattering, electron microscopy, and molecular simulations. Unlike barite, which formed with minimal internal strain, calcite developed dislocation defects and exhibited spatially varying strain that increased during growth. During growth in Sr-rich solutions, calcite likely incorporates Sr 2+ into the defects, which further modulates the local lattice structure and increases both the compressive and tensile strain. These findings suggest that calcite crystallization was likely dominated by attachment of precursor phases, which gave rise to defect-enriched domain structures not predicted by classical growth models. By linking defect formation to ion incorporation and growth dynamics, this work provides fundamental insight into how lattice-level strain heterogeneity governs the chemical reactivity of ionic crystals.

Bragg coherent diffractive imaging↗
DOE OSTI2022

Shear strain alters the structure and migration mechanism of self-interstitial atoms in copper

Here, we use atomistic modeling to show that externally applied shear strain causes the lowest energy self-interstitial atom (SIA) structure in copper (Cu) to change from a <100>-type dumbbell to a <110>-type dumbbell. Concurrently, SIA migration switches from the 3-D random walk characteristic of <100>-type dumbbells to a 1-D mechanism analogous to that of crowdion SIAs. Furthermore, the relative energies of these two dumbbell structures as a function of strain are well predicted using elastic dipole tensors computed at zero strain, indicating that examination of these tensors may be used to assess the likelihood of strain-induced SIA structure transitions in other materials. Changes in lowest energy SIA structures and associated migration mechanisms stand to impact predictions of SIA behavior in irradiated solids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Local strain-dependent electronic structure and perpendicular magnetic anisotropy of a MnGaN 2D magnetic monolayer

Local strain-dependent spin-polarized electronic structure of a two-dimensional (2D) magnetic layer is an exciting property for practical applications. For example, it holds the promise for advanced ultrathin spintronic nanodevices with customized electronic and magnetic properties by local strain engineering. Here, we demonstrate that the spin-polarized electronic structure of a 2D manganese gallium nitride (MnGaN-2D) magnetic monolayer is sensitive to intrinsic local lattice strain, as proven by first-principles calculations and indicated by scanning tunneling spectroscopy measurements. Atomic resolution images reveal a highly non-Gaussian lattice spacing/strain distribution, while the spectroscopy reveals variations in the electronic density of states. Simulations of the MnGaN-2D monolayer based on first-principles calculations, including both isotropic and anisotropic strains, confirm a highly strain-dependent manganese partial density of states. Spin-orbit coupling is included which indicates either out-of-plane perpendicular magnetic anisotropy (PMA) or in-plane magnetic anisotropy, dependent on the type of strain whether compressive or tensile, suggesting that MnGaN-2D is magnetoelastic. The MnGaN-2D PMA is further supported by superconducting quantum interference device magnetometry measurements which reveal a high spin polarization of ~ 79 % at room temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Orientation-dependent structural properties during growth and growth mechanism of CoO films

The orientation-dependent local structural properties of CoO films on sapphire substrates during growth were investigated through linearly-polarized extended X-ray absorption fine structure (EXAFS) measurements. Specifically, CoO(1 1 1) and (100) crystals with a rock-salt structure (Fm3m) were epitaxially grown on alpha-Al2O3(0001) and (1012) substrates, respectively, at 700 degrees C using a radio-frequency sputtering system. The local structural properties of CoO films in the in-plane and out-of-plane orientations were quantitatively determined using linearly-polarized EXAFS at the Co K-edge during growth. The EXAFS analysis revealed that during the initial stages of growth, the local structural properties exhibit significant differences compared to thick films, with short atomic distances and large (small) Debye-Waller factors observed in the out-of-plane (in-plane) orientations. The local structural strain mostly diminished when approximately 20 CoO layers accumulated on the substrate. Density functional theory (DFT) calculations further supported these findings by confirming that cobalt atoms initially form stable bonds with the sapphire surface, leading to the simultaneous growth of oxygen and cobalt layers in a coordinated manner through layer-by-layer growth.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Strong laser polarization control of coherent phonon excitation in van der Waals material Fe 3 GeTe 2

Optical manipulation of coherent phonon frequency in two-dimensional (2D) materials could advance the development of ultrafast phononics in atomic-thin platforms. However, conventional approaches for such control are limited to doping, strain, structural or thermal engineering. Here, we report the experimental observation of strong laser-polarization control of coherent phonon frequency through time-resolved pump-probe spectroscopic study of van der Waals (vdW) materials Fe 3 GeTe 2 . When the polarization of the pumping laser with tilted incidence is swept between in-plane and out-of-plane orientations, the frequencies of excited phonons can be monotonically tuned by as large as 3% (~100 GHz). Our first-principles calculations suggest the strong planar and vertical inter-atomic interaction asymmetry in layered materials accounts for the observed polarization-dependent phonon frequencies, as in-plane/out-of-plane polarization modifies the restoring force of the lattice vibration differently. Our work provides insightful understanding of the coherent phonon dynamics in layered vdW materials and opens up new avenues to optically manipulating coherent phonons.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Factors that Impact the Redox Kinetics Associated with Sr1-xAxFeO3 (A = Ca, Ba) in Air Separations Technologies

Perovskite oxides, including SrFeO3-δ, have garnered significant interest for their impressive oxygen storage thermodynamics and kinetics. While traditional oxygen production is performed through cryogenic separation methods at the industrial scale, oxygen carrier-based separations have offered an attractive alternative at the modular scale. Perovskites are considered ideal oxygen carriers, with their structural flexibility minimizing both the thermodynamic barrier and the structural strain related to the oxygen uptake/release cycle. Our latest work has identified a few major factors that directly impact the oxygen release thermodynamics and kinetics for Sr1-xAxFeO3-δ (A = Ca, Ba) materials including elemental composition, crystallographic symmetry, surface area, and pretreatment conditions. This presentation will discuss these factors using Sr1¬-xCaxFeO3 and Ba1-xSrxFeO3 to illustrate their individual and collective impacts on the design of high-performance oxygen carriers when operating at 300-700 °C. Additionally, we will discuss how each of these factors can be leveraged for the numerous catalytic applications also dependent on the redox properties of mixed metal oxides.

Popczun, Eric↗
DOE OSTI2025

Machine Learning Analysis of Temperature-Strain Relationships for Structural Health Monitoring of Pipes: Self-powered wireless sensor system for health monitoring of liquid-sodium cooled fast reactors

This report presents machine learning (ML) analysis of temperature-strain relationships for structural health monitoring of nuclear reactor stainless steel (SS) pipes with the strain gauge sensor directly printed on the pipe with a 3D conformal aerosol jet printer. We investigate correlations for two sensor pairs installed on the same SS304 pipe: commercial K-type thermocouple with a printed gold strain gauge (TC3-SG3), and commercial K-type thermocouple with commercial Kyowa strain gauge (TC0-SG0). The temperature ranges for the sensor pairs TC0-SG0 and TC3-SG3 are 20.00°C to 266.37°C and 39.95°C to 219.28°C respectively. ML algorithms in this study include Linear Regression (baseline method), Ridge Regression, Lasso Regression, and Gradient Boosting. Performance evaluation metrics include Root Mean Square Error (RMSE), Mean Square Error (MSE), Mean Absolute Error (MAE), R 2 Score, and Explained Variance. Using advanced feature engineering techniques, we extracted 27 temperature-based features and 30 strategic inclusion features. The best performance was obtained with the Gradient Boosting method, which achieves prediction accuracy of R 2 = 0.9999 and RMSE = 7.69 μStrain for TC0-SG0, and R 2 = 0.9998 and RMSE = 18.03 μStrain for TC3-SG3. While the temperature-strain correlations are weaker for the gauge directly printed on the pipe than for the commercial strain gauge, deployment-ready performance exceeding industry standards is achieved for both sensor pairs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

X-ray spectroscopic identification of strain and structure-based resonances in a series of saturated carbon-cage molecules: Adamantane, twistane, octahedrane, and cubane

Novel nanocarbons such as fullerenes, nanotubes, graphene, and nanodiamond reside at the cutting edge of nanoscience and technology. Along with chemical functionalization, geometric constraints (such as extreme curvature in nanotubes or defects within or at the surfaces of diamond nanoparticles) significantly alter the electronic states of the nanocarbon material. Understanding the effects of steric strain on the electronic structure is critical to developing nanoelectronic applications based on these materials. This paper presents a fundamental study of how strain affects the electronic structure in a benchmark series of some fundamental saturated carbon cage compounds. Adamantane, C10H16, the smallest diamondoid and arguably the smallest nanodiamond crystallite, has carbon atoms essentially commensurate with diamond lattice positions and possesses by far the least molecular strain of this series. Twistane also is a C10H16 isomer but the fixed cyclohexane twist conformation of the central ring introduces additional strain into the cage. Octahedrane [(CH)12] and cubane [(CH)8] are considerably more strained, culminating in cubane where carbon–carbon bonds lie either parallel or orthogonal to one another. Using gas-phase near-edge x-ray absorption fine structure spectroscopy to probe the unoccupied electronic states, we observe two major progressions across this series. First, a broad C–C σ* resonance in the absorption splits into two more narrow and intense resonances with increasing strain. Second, the first manifold of states previously associated with tertiary C–H σ* in the diamondoid series appears to broaden and shift to lower energy. This feature is more than twice as intense in cubane than in octahedrane, even though these two molecules have only tertiary carbons, with the chemical formula (CH)x. The spectral differences are entirely due to the shape of the molecules; in particular, in cubane, the features arise from a high degree of p-p interaction between parallel C–C bonds. In contrast to the conventional wisdom that near-edge x-ray absorption is primarily an atomically localized spectroscopy, molecular shape and associated strain lead to the dominant features in spectra acquired from this fundamental series of carbon cage structures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Chlamydomonas Genome Project, version 6: reference assemblies for mating type plus and minus strains reveal extensive structural mutation in the laboratory

Five versions of the Chlamydomonas reinhardtii reference genome have been produced over the last two decades. Here we present version 6, bringing significant advances in assembly quality and structural annotations. PacBio-based chromosome-level assemblies for two laboratory strains, CC-503 and CC-4532, provide resources for the plus and minus mating type alleles. We corrected major misassemblies in previous versions and validated our assemblies via linkage analyses. Contiguity increased over ten-fold and >80% of filled gaps are within genes. We used Iso-Seq and deep RNA-seq datasets to improve structural annotations, and updated gene symbols and textual annotation of functionally characterized genes via extensive manual curation. We discovered that the cell wall-less classical reference strain CC-503 exhibits genomic instability potentially caused by deletion of the helicase RECQ3, with major structural mutations identified that affect >100 genes. We therefore present the CC-4532 assembly as the primary reference, although this strain also carries unique structural mutations and is experiencing rapid proliferation of a Gypsy retrotransposon. We expect all laboratory strains to harbor gene-disrupting mutations, which should be considered when interpreting and comparing experimental results. Collectively, the resources presented here herald a new era of Chlamydomonas genomics and will provide the foundation for continued research in this important reference organism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Data for Magnetic Anisotropy due to Localized Structural Defects in Strained Yttrium Iron Garnet Thin Films

This dataset contains electron microscopy, magnetic, and X-ray diffraction characterization data for YIG/YSGG thin films associated with the manuscript "Magnetic anisotropy due to localized structural defects in strained yttrium iron garnet thin films". Characterizations include: scanning electron nano diffraction (SEND, or 4D-STEM), dark field transmission electron microscopy (DF-TEM), energy dispersive X-ray spectroscopy (EDS), ferrimagnetic resonance (FMR), superconducting quantum interference device (SQUID), scanning transmission electron microscopy (STEM), X-ray diffraction (XRD).

Electron microscopy↗
DOE OSTI2026

Electronic Structure of Compressively Strained Bilayer Nickelate Thin Film

The discovery of superconductivity in bulk bilayer nickelates under high pressure, and its subsequent stabilization in compressively strained thin films at ambient pressure, has established a new platform for exploring high-𝑇 c superconductivity beyond the cuprates. Central to this development is the prominent role of the 3⁢𝑑$^2_𝑧$ orbital in shaping the low-energy electronic structure, imposing constraints on microscopic theories and fueling debate over the superconducting mechanism. Here we report a systematic in situ angle-resolved photoemission spectroscopy study of compressively strained bilayer nickelate thin films spanning Ca doping, oxygen stoichiometry and film thickness. Despite variations in oxygen-vacancy disorder and surface termination, the electronic structure remains robust and exhibits a systematic strain-driven evolution consistent with an intermediate-correlation regime. In particular, we demonstrate a Ca-doping-induced electronic structure evolution that is consistent with Fermi-level crossing of the 𝛾 band and is decoupled from the presence of superconductivity, suggesting that, while important for the 𝛾 band to be near the Fermi level, the debated 𝛾 crossing and the resulting Fermi pocket may not be a prerequisite for superconductivity. Together, our results establish key spectroscopic constraints on the minimal fermiology and correlation strength relevant to superconductivity in bilayer nickelates, providing an experimental foundation for microscopic theories of their pairing mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Electronic structure of compressively strained thin film La$_2$PrNi$_2$O$_7$

The discovery of superconductivity in the bulk nickelates under high pressure is a major advance in physics. The recent observation of superconductivity at ambient pressure in compressively strained bilayer nickelate thin films has now enabled direct characterization of the superconducting phase through angle resolved photoemission spectroscopy (ARPES). Here we present an in-situ ARPES study of compressively strained La$_2$PrNi$_2$O$_7$ films grown by oxide molecular beam epitaxy, and the ozone treated counterparts with an onset T$_c$ of 40 K, supplemented with results from pulsed laser deposition films with similar T$_c$. We resolve a systematic strain-driven electronic band shift with respect to that of bulk crystals, in qualitative agreement with density functional theory (DFT) calculations. However, the strongly renormalized flat 3$d_{z2}$ band shifts a factor of 5-10 smaller than anticipated by DFT. Furthermore, it stays ~70 meV below the Fermi level, contradicting the expectation that superconductivity results from the high density of states of this band at the Fermi level. We also observed a non-trivial k$_z$ dispersion of the cuprate-like 3$d_{x2-y2}$ band. Combined with results from both X-ray diffraction and DFT, we suggest that the strained films are under ~5 GPa effective pressure, considerably larger than the naïve expectation from the DFT relaxed structure. Finally, the ~70 meV energy position is intriguingly close to the collective mode coupling more prominently seen in thin films, in the energy range of both oxygen related phonons and the maximum of the spin excitation spectrum.

FOS: Physical sciences↗
DOE OSTI2023

Epitaxial growth of oriented CoO films by radio-frequency sputtering deposition

Rock-salt CoO is a p-type semiconductor and its Neel temperature is close to room temperature. CoO-based compounds are known as promising systems for renewable energy harvest with high efficiency. CoO with catalytic and exchange bias properties can be widely used for industrial applications. In this paper, we report high-quality stable CoO(111) and (100) films epitaxially grown on c-cut (0001) and r-cut ($10\bar1$2) alpha-Al 2 O 3 substrates, respectively, using radio-frequency sputtering deposition. X-ray diffraction (XRD) measurements revealed that the CoO films had a rock-salt structure (Fm3m) with lattice constants of 4.2477 Å and 4.2617 Å for film grown on (0001) and ($10\bar1$2) α-Al 2 O 3 substrates, respectively. CoO films with the best crystal quality were grown at a substrate temperature of similar to ~700°C. XRD measurements of CoO(111) films indicated a lack of structural residual strain, whereas CoO(100) films had substantial amounts of structural strain. X-ray reflectivity (XRR) and transmission electron microscopy measurements showed neither oxygen vacancy nor defects in both CoO(111) and (100) films. Further, XRR revealed that the mean electron density of the CoO films was nearly identical to a pure CoO and that the films were considerably stable under the atmosphere.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Time- and strain-dependent nanoscale structural degradation in phase change epitaxial strontium ferrite films

Topotactic phase transition between metallic, perovskite SrFeO 3 and insulating, Brownmillerite SrFeO 2.5 has been extensively studied due to the potential applications in resistive switching devices for neuromorphic computing. However, its practical utilization as memristors has been hindered by the structural instability of SrFeO 3 , which is often ascribed to the generation of oxygen vacancies to form SrFeO 3-δ . Here we reveal the dominating defects generated in SrFeO 3 epitaxial thin films are atomic scale gaps as a result of interfacial strain. Our correlated time- and strain-dependent measurements show that tensile strained SrFeO 3 films form vertical, nanoscale gaps that are SrO-rich, which are accountable for the observed metal-to-insulator transition over time. While compressively strained or small lattice mismatched SrFeO 3 films mainly yield horizontal gaps with a smaller impact on the in-plane transport. The atomic scale origin of such defects and their impact on device performance need to be further understood in order to integrate phase change materials in oxide electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effects of Zr addition on lattice strains and electronic structures of NbTaTiV high-entropy alloy

We report the room-temperature (RT) deformation behavior for two single-phase body-centered-cubic (BCC) refractory high-entropy alloys (RHEAs), NbTaTiV and NbTaTiVZr, has been comprehensively investigated via in-situ neutron-diffraction experiments. Our work shows that the addition of Zr leads to the transition of mechanical response from ductile to brittle behavior. The results of lattice-strain evolutions obtained from in-situ neutron diffraction for the ductile NbTaTiV RHEA exhibit atypical plastic-deformation behavior, i.e., the reduced plasticanisotropic deformation, leading to an even distribution of the applied stress amongst the grains with different orientations rather than forming stress concentrations in {200}-oriented grains during plastic-deformation. Density functional theory (DFT) analysis shows that NbTaTiVZr has a lower electron density at the Fermi level, larger lattice distortion, and stronger charge transfer, as compared to NbTaTiV, suggesting higher strength and lower ductility in NbTaTiVZr, which are consistent with the current experimental results.

36 MATERIALS SCIENCE↗