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DOE OSTI2023

KG-Hub—building and exchanging biological knowledge graphs

Knowledge graphs (KGs) are a powerful approach for integrating heterogeneous data and making inferences in biology and many other domains, but a coherent solution for constructing, exchanging, and facilitating the downstream use of KGs is lacking. Here we present KG-Hub, a platform that enables standardized construction, exchange, and reuse of KGs. Features include a simple, modular extract–transform–load pattern for producing graphs compliant with Biolink Model (a high-level data model for standardizing biological data), easy integration of any OBO (Open Biological and Biomedical Ontologies) ontology, cached downloads of upstream data sources, versioned and automatically updated builds with stable URLs, web-browsable storage of KG artifacts on cloud infrastructure, and easy reuse of transformed subgraphs across projects. Current KG-Hub projects span use cases including COVID-19 research, drug repurposing, microbial–environmental interactions, and rare disease research. KG-Hub is equipped with tooling to easily analyze and manipulate KGs. KG-Hub is also tightly integrated with graph machine learning (ML) tools which allow automated graph ML, including node embeddings and training of models for link prediction and node classification.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Electrospun Nanofiber Electrodes for High and Low Humidity PEMFC Operation

MEAs with nanofiber mat electrodes containing Pt/C catalyst and Nafion binder were fabricated and evaluated. The electrodes were prepared by electrospinning a solution of catalyst powder, salt-form Nafion (with Na + , Li + , or Cs + as the sulfonic acid counterion), and a carrier polymer of either polyethylene oxide or poly(acrylic acid). The carrier polymer was extracted prior to MEA testing by a hot water soaking step. The resulting fibers were 15%–17% porous, with a core–shell-like morphology (a coating of primarily Nafion on the fiber surface). MEAs with anode/cathode catalyst loadings of 0.1 mg Pt cm −2 each and a Nafion 211 membrane produced high power at both high and low relative humidity (RH) conditions in H 2 /air fuel cell tests, e.g., a maximum power density of 919 mW cm −2 at 100% RH and 832 mW cm −2 at 40% RH for a test at 80 °C and 200 kPa abs . The presence of nm-size pores within the fibers trapped water via capillary condensation during low RH feed gas testing, thus maintaining a high proton conductivity of the Nafion binder in the anode and cathode while minimizing/eliminating ionic isolation of catalyst particles in low water content, poorly conductive binder.

25 ENERGY STORAGE↗

NASA NTRS2000

Generation of a Cold Atom Beam from a Pyramidal Magneto-Optical Trap

We have built an atomic beam source utilizing a simple and robust design based on the pyramidal trap geometry of Kim et al. Our design allows use of a single large diameter (\le20 cm) laser beam to obtain large capture rates of atoms from a background vapor. A small (about 1mm diameter) hole in the retro-optic at the apex of the pyramid provides an extraction column for the atoms. We have operated the apparatus both as a magneto-optical trap (using an auxiliary plug laser beam), and as a cold atomic beam source. The characterization of this large pyramidal beam source will be reported, including an investigation of scaling to very large (10--20cm) high power (about 1W) laser beams which should allow significant improvements in atomic beam flux.

Bliss, J. L.↗

NASA NTRS2017

Robust Exploration and Commercial Missions to the Moon Using LANTR Propulsion and Lunar Liquid Oxygen Derived from FeO-Rich Pyroclastic Deposits

The nuclear thermal rocket (NTR) has frequently been identified as a key space asset required for the human exploration of Mars. This proven technology can also provide the affordable access through cislunar space necessary for commercial development and sustained human presence on the Moon. It is a demonstrated technology capable of generating both high thrust and high specific impulse (Isp approx.900 s) twice that of todays best chemical rockets. Nuclear lunar transfer vehicles consisting of a propulsion stage using three approx.16.5 klbf Small Nuclear Rocket Engines (SNREs), an in-line propellant tank, plus the payload can enable a variety of reusable lunar missions. These include cargo delivery and crewed lunar landing missions. Even weeklong tourism missions carrying passengers into lunar orbit for a day of sightseeing and picture taking are possible. The NTR can play an important role in the next phase of lunar exploration and development by providing a robust in-space lunar transportation system (LTS) that can allow initial outposts to evolve into settlements supported by a variety of commercial activities such as in-situ propellant production used to supply strategically located propellant depots and transportation nodes. The use of lunar liquid oxygen (LLO2) derived from iron oxide (FeO)-rich volcanic glass beads, found in numerous pyroclastic deposits on the Moon, can significantly reduce the launch mass requirements from Earth by enabling reusable, surface-based lunar landing vehicles (LLVs) using liquid oxygen/hydrogen (LO2/H2) chemical rocket engines. Afterwards, a LO2/H2 propellant depot can be established in lunar equatorial orbit to supply the LTS. At this point a modified version of the conventional NTR called the LOX-augmented NTR, or LANTR is introduced into the LTS allowing bipropellant operation and leveraging the mission benefits of refueling with lunar-derived propellants for Earth return. The bipropellant LANTR engine utilizes the large divergent section of its nozzle as an afterburner into which oxygen is injected and supersonically combusted with nuclear preheated hydrogen emerging from the engines choked sonic throat - essentially scramjet propulsion in reverse. By varying the oxygen-to-hydrogen mixture ratio, LANTR engines can operate over a range of thrust and Isp values while the reactor core power level remains relatively constant. A LANTR-based LTS offers unique mission capabilities including short transit time crewed cargo transports. Even a commuter shuttle service may be possible allowing one-way trip times to and from the Moon on the order of 36 hours or less. If only 1 of the extracted LLO2 propellant from identified resource sites were available for use in lunar orbit, such a supply could support daily commuter flights to the Moon for many thousands of years! The proposed paper outlines an evolutionary architecture and examines a variety of mission types and transfer vehicle designs, along with the increasing demands on LLO2 production as mission complexity and (Delta)V requirements increase. A comparison of vehicle features and engine operating characteristics, for both NTR and LANTR engines, is also provided along with a discussion of the propellant production and mining requirements associated with using FeO-rich volcanic glass as source material.

Nuclear rocket engines↗

DOE OSTI2024

Extracting the femtometer structure of strange baryons using the vacuum polarization effect

Abstract One of the fundamental goals of particle physics is to gain a microscopic understanding of the strong interaction. Electromagnetic form factors quantify the structure of hadrons in terms of charge and magnetization distributions. While the nucleon structure has been investigated extensively, data on hyperons are still scarce. It has recently been demonstrated that electron-positron annihilations into hyperon-antihyperon pairs provide a powerful tool to investigate their inner structure. We present a method useful for hyperon-antihyperon pairs of different types which exploits the cross section enhancement due to the effect of vacuum polarization at theJ/ψresonance. Using the 10 billionJ/ψevents collected with the BESIII detector, this allows a precise determination of the hyperon structure function. The result is essentially a precise snapshot of the$$\bar{\Lambda }{\Sigma }^{0}\,(\Lambda {\bar{\Sigma }}^{0})$$ Λ ¯ Σ 0 ( Λ Σ ¯ 0 ) transition process, encoded in the transition form factor ratio and phase. Their values are measured to beR = 0.860 ± 0.029(stat.) ± 0.015(syst.),$$\Delta {\Phi }_{\bar{\Lambda }{\Sigma }^{0}}=(1.011\pm 0.094({{\rm{stat.}}})\pm 0.010({{\rm{syst.}}}))\,{{\rm{r}}}ad$$ Δ Φ Λ ¯ Σ 0 = ( 1.011 ± 0.094 ( stat. ) ± 0.010 ( syst. ) ) r a d and$$\Delta {\Phi }_{\Lambda {\bar{\Sigma }}^{0}}=(2.128\pm 0.094({{\rm{stat.}}})\pm 0.010({{\rm{syst.}}}))\,{{\rm{r}}}ad$$ Δ Φ Λ Σ ¯ 0 = ( 2.128 ± 0.094 ( stat. ) ± 0.010 ( syst. ) ) r a d . Furthermore, charge-parity (CP) breaking is investigated in this reaction and found to be consistent with CP symmetry.

Science & Technology - Other Topics↗

DOE OSTI2024

In situ Synchrotron X‐ray Metrology Boosted by Automated Data Analysis for Real‐time Monitoring of Cathode Calcination

Abstract Synchrotron X‐ray‐based in situ metrology is advantageous for monitoring the synthesis of battery materials, offering high throughput, high spatial and temporal resolution, and chemical sensitivity. However, the rapid generation of massive data poses a challenge to on‐site, on‐the‐fly analysis needed for real‐time process monitoring. Here, a weighted lagged cross‐correlation (WLCC) similarity approach is presented for automated data analysis, which merges with in situ synchrotron X‐ray diffraction metrology to monitor the calcination process of the archetypal nickel‐based cathode, LiNiO 2 . The WLCC approach, incorporating variables that account for peak shifts and width changes associated with structural transformations, enables rapid extraction of phase progression within 10 seconds from tens of diffraction patterns. Details are captured, from initial precursors to intermediates and the final layered LiNiO 2 , providing information for agile on‐site adjustments during experiments and complementing post hoc diffraction analysis by offering insights into early‐stage phase nucleation and growth. Expanding this data‐powered platform paves the way for real time calcination process monitoring and control, which is pivotal to quality control in battery cathode manufacturing.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Design of a readout circuit incorporating a 12-bit analog-to-digital converter for cooled infrared focal plane array

The infrared focal plane array (IRFPA) is gradually becoming more systematic. In order to enhance the signal processing capabilities, analog-to-digital converters (ADC) integrated into the readout integrated circuit (ROIC) is an important development trend. However, the cryogenic effects of MOSFET devices will affect the conversion accuracy of the ADC at 77 K. In this paper, the main parameters of MOSFET are extracted at 77 K in 0.18 μm CMOS process, and a cryogenic model is established. Based on this, a digital ROIC is designed, which integrates a 12-bit single-slope integral ADC in pixel unit. By applying continuous integral ramp generator and mixed-voltage comparator, a high-linearity and low-power consumption single-slope ADC is realized for the cooled readout circuit. The measured dynamic effective number of bits of the ADC at 77 K is 10.92 bits, the static no-missing code resolution reaches 11.99 bits, the maximum differential nonlinear |DNL| < 1LSB and maximum integral nonlinear |INL| < 1LSB. This paper realizes the design of a digital ROIC for IRFPA and improves the simulation accuracy at 77 K.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Imaging electron angular distributions to assess a full-power petawatt-class laser focus

Here we present a technique to assess the focal volume of petawatt-class lasers at full power. Our approach exploits quantitative measurement of the angular distribution of electrons born in the focus via ionization of rarefied gas, which are accelerated forward and ejected ponderomotively by the field. We show that a bivariate (θ,Φ) angular distribution, which was obtained with image plates, not only enables the peak intensity to be extracted, but also reflects nonideality of the focal-spot intensity distribution. In our prototype demonstration at intensities of a few ×10 19 to a few ×10 20 W/cm 2 , an f/10 optic produced a focal spot in the paraxial regime. This allows a plane-wave parametrization of the peak intensity given by tanθ c =2/a 0 (a 0 being the normalized vector potential and θ c the minimum ejection angle) to be compared with our measurements. Qualitative agreement was found using an a 0 inferred from the pulse energy, pulse duration, and focal spot distribution with a modified parametrization, tanθ c =2η/a 0 ($η=2.02^{+0.26}_{–0.22}$). This highlights the need for (i) better understanding of intensity degradation due to focal-spot distortions and (ii) more robust modeling of the ejection dynamics. Using single-shot detection of electrons, we showed that while there is significant shot-to-shot variation in the number of electrons ejected at a given angular position, the average distribution scales with the pulse energy in a way that is consistent with that seen with the image plates. Finally, we note that the asymptotic behavior as θ→0° limits the usability of angular measurement. For 800 nm, this limit is at an intensity ~10 21 W/cm 2 .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

As-Built Simulation of the High Flux Isotope Reactor

The Oak Ridge National Laboratory High Flux Isotope Reactor (HFIR) is an 85 MWt flux trap-type research reactor that supports key research missions, including isotope production, materials irradiation, and neutron scattering. The core consists of an inner and an outer fuel element containing 171 and 369 involute-shaped plates, respectively. The thin fuel plates consist of a U 3 O 8 -Al dispersion fuel (highly enriched), an aluminum-based filler, and aluminum cladding. The fuel meat thickness is varied across the width of the involute plate to reduce thermal flux peaks at the radial edges of the fuel elements. Some deviation from the designed fuel meat shaping is allowed during manufacturing. A homogeneity scan of each fuel plate checks for potential anomalies in the fuel distribution by scanning the surface of the plate and comparing the attenuation of the beam to calibration standards. While typical HFIR simulations use homogenized fuel regions, explicit models of the plates were developed under the Low-Enriched Uranium Conversion Program. These explicit models typically include one inner and one outer fuel plate with nominal fuel distributions, and then the plates are duplicated to fill the space of the corresponding fuel element. Therefore, data extracted from these simulations are limited to azimuthally averaged quantities. To determine the reactivity and physics impacts of an as-built outer fuel element and generate azimuthally dependent data in the element, 369 unique fuel plate models were generated and positioned. This model generates the three-dimensional (i.e., radial–axial–azimuthal) plate power profile, where the azimuthal profile is impacted by features within the adjacent control element region and beryllium reflector. For an as-built model of the outer fuel element, plate-specific homogeneity data, 235 U loading, enrichment, and channel thickness measurements were translated into the model, yielding a much more varied azimuthal power profile encompassed by uncertainty factors in analyses. These models were run with the ORNL-TN and Shift Monte Carlo tools, and they contained upwards of 500,000 cells and 100,000 unique tallies.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1987

The large Type 4 radio burst event of 24 April 1985 interpreted by dynamic spectral recordings and associated recordings

The Active Region 4647 showed a sudden increase in spot area on 23 April 1985 as well as an appearance of the D magneic configuration. During STIP interval XVII numerous subflares occurred in this region but only one very large event which exhibited all signatures of a classical p-event, well separated in time from other large events. The dynamic spectrum was observed at Bleien, Ondrejov, and Weissenau. The onset of radiation at m- and dm-waves is impulsive, and at dm-waves the preceeding dm continuum rises gradually. The absolute fluxes show very high readings of some 10 to the 4th power SFU at m-waves and some 5 x 10 to the 3d power at cm waves. High energy particles were observed about a day later by IMP 8. A Forbush decrease was seen on the neutron monitors but there was no GLE. The GOES X-ray flux monitors showed a gradual rise to high fluxes and a slow decrease over several hours. This information was extracted from Gdata but also from numerous letters from other observers and interpreters. More detailed data on the event and on the concomitant active region are to be presented.

Urbarz, H. W.↗

NASA NTRS1992

Reliability analysis of structural ceramic components using a three-parameter Weibull distribution

Described here are nonlinear regression estimators for the three-Weibull distribution. Issues relating to the bias and invariance associated with these estimators are examined numerically using Monte Carlo simulation methods. The estimators were used to extract parameters from sintered silicon nitride failure data. A reliability analysis was performed on a turbopump blade utilizing the three-parameter Weibull distribution and the estimates from the sintered silicon nitride data.

Duffy, Stephen F.↗

NASA NTRS1992

Reliability analysis of structural ceramic components using a three-parameter Weibull distribution

Described here are nonlinear regression estimators for the three-parameter Weibull distribution. Issues relating to the bias and invariance associated with these estimators are examined numerically using Monte Carlo simulation methods. The estimators were used to extract parameters from sintered silicon nitride failure data. A reliability analysis was performed on a turbopump blade utilizing the three-parameter Weibull distribution and the estimates from the sintered silicon nitride data.

Duffy, Stephen F.↗

NASA NTRS2006

Highly Efficient Multilayer Thermoelectric Devices

Multilayer thermoelectric devices now at the prototype stage of development exhibit a combination of desirable characteristics, including high figures of merit and high performance/cost ratios. These devices are capable of producing temperature differences of the order of 50 K in operation at or near room temperature. A solvent-free batch process for mass production of these state-of-the-art thermoelectric devices has also been developed. Like prior thermoelectric devices, the present ones have commercial potential mainly by virtue of their utility as means of controlled cooling (and/or, in some cases, heating) of sensors, integrated circuits, and temperature-critical components of scientific instruments. The advantages of thermoelectric devices for such uses include no need for circulating working fluids through or within the devices, generation of little if any noise, and high reliability. The disadvantages of prior thermoelectric devices include high power consumption and relatively low coefficients of performance. The present development program was undertaken in the hope of reducing the magnitudes of the aforementioned disadvantages and, especially, obtaining higher figures of merit for operation at and near room temperature. Accomplishments of the program thus far include development of an algorithm to estimate the heat extracted by, and the maximum temperature drop produced by, a thermoelectric device; solution of the problem of exchange of heat between a thermoelectric cooler and a water-cooled copper block; retrofitting of a vacuum chamber for depositing materials by sputtering; design of masks; and fabrication of multilayer thermoelectric devices of two different designs, denoted I and II. For both the I and II designs, the thicknesses of layers are of the order of nanometers. In devices of design I, nonconsecutive semiconductor layers are electrically connected in series. Devices of design II contain superlattices comprising alternating electron-acceptor (p)-doped and electron-donor (n)-doped, nanometer- thick semiconductor layers.

Boufelfel, Ali↗

NASA NTRS2018

Robust Exploration and Commercial Missions to the Moon Using Nuclear Thermal Rocket Propulsion and Lunar Liquid Oxygen Derived from FeO-Rich Pyroclasitc Deposits

The nuclear thermal rocket (NTR) has frequently been identified as a key space asset required for the human exploration of Mars. This proven technology can also provide the affordable access through cislunar space necessary for commercial development and sustained human presence on the Moon. It is a demonstrated technology capable of generating both high thrust and high specific impulse (I(sub sp) approx. 900 s) twice that of today's best chemical rockets. Nuclear lunar transfer vehicles-consisting of a propulsion stage using three approx. 16.5-klb(sub f) small nuclear rocket engines (SNREs), an in-line propellant tank, plus the payload-are reusable, enabling a variety of lunar missions. These include cargo delivery and crewed lunar landing missions. Even weeklong ''tourism'' missions carrying passengers into lunar orbit for a day of sightseeing and picture taking are possible. The NTR can play an important role in the next phase of lunar exploration and development by providing a robust in-space lunar transportation system (LTS) that can allow initial outposts to evolve into settlements supported by a variety of commercial activities such as in-situ propellant production used to supply strategically located propellant depots and transportation nodes. The use of lunar liquid oxygen (LLO2) derived from iron oxide (FeO)-rich volcanic glass beads, found in numerous pyroclastic deposits on the Moon, can significantly reduce the launch mass requirements from Earth by enabling reusable, surface-based lunar landing vehicles (LLVs)that use liquid oxygen and hydrogen (LO2/LH2) chemical rocket engines. Afterwards, a LO2/LH2 propellant depot can be established in lunar equatorial orbit to supply the LTS. At this point a modified version of the conventional NTR-called the LO2-augmented NTR, or LANTR-is introduced into the LTS allowing bipropellant operation and leveraging the mission benefits of refueling with lunar-derived propellants for Earth return. The bipropellant LANTR engine utilizes the large divergent section of its nozzle as an ''afterburner'' into which oxygen is injected and supersonically combusted with nuclear preheated hydrogen emerging from the engine's choked sonic throat-essentially ''scramjet propulsion in reverse.'' By varying the oxygen-to-hydrogen mixture ratio, LANTR engines can operate over a range of thrust and I(sub sp) values while the reactor core power level remains relatively constant. A LANTR-based LTS offers unique mission capabilities including short-transit-time crewed cargo transports. Even a ''commuter'' shuttle service may be possible allowing ''one-way'' trip times to and from the Moon on the order of 36 hours or less. If only 1% of the extracted LLO2 propellant from identified resource sites were available for use in lunar orbit, such a supply could support daily commuter flights to the Moon for many thousands of years! This report outlines an evolutionary architecture and examines a variety of mission types and transfer vehicle designs, along with the increasing demands on LLO2 production as mission complexity and velocity change delta V requirements increase. A comparison of vehicle features and engine operating characteristics, for both NTR and LANTR engines, is also provided along with a discussion of the propellant production and mining requirements associated with using FeO-rich volcanic glass as source material.

rocket↗

DOE OSTI2026

Optics and Systems Design of the Ring-to-Second Target Transport Beam-Line for the SNS Second Target Station

The Second Target Station (STS) project at the Spallation Neutron Source (SNS) is being developed to provide world-leading cold neutron brightness for next-generation neutron scattering experiments. The STS Accelerator Systems (AS) scope includes the design and implementation of the Ring-to-Second Target (RTST) proton beam transport line, which extracts 1.3 GeV proton beam pulses from the existing Ring-to-Beam Transport (RTBT) system and delivers them to the STS target. The RTST design emphasizes operational reliability [high reliability], low activation [minimum activation of components and the tunnel], maintainability, and compatibility with existing SNS infrastructure through extensive reuse of proven RTBT systems and components. The beamline includes a new extraction region, a transport lattice consisting of dipole, quadrupole, and corrector magnets, beam instrumentation systems, vacuum systems, personnel protection systems, and radiation shielding systems. Beam optics and particle tracking studies were performed using PyORBIT to validate extraction trajectories, beam transport, and target beam spot requirements [60–90 cm² beam spot area]. This paper presents the optics design philosophy, extraction system architecture, transport lattice design, instrumentation strategy, vacuum system approach, and radiation protection integration for the RTST beamline. Particle tracking simulations indicate successful beam transport without beam loss under nominal operating conditions. The RTST is designed to transport 1.3 GeV proton beam pulses at repetition rates up to 15 Hz, delivering nominal beam power of 700 kW to the Second Target Station.

Baron, Alex [ORNL]↗

DOE OSTI2022

San Juan Islands Tidal Energy Characterization

The San Juan Islands are an archipelago with multiple tidal channels that produce strong tidal currents that could be harnessed for electricity generation. At present, there is limited electrical generation on the islands, with power primarily provided by a subsea cable connection with the mainland. As part of the C-MIST program, NOAA's CO-OPS program collected ADCP data at 46 stations in the San Juan Islands and adjacent waterways, from April to August of 2017. PNNL has recently developed a 3-D tidal hydrodynamic model for tidal energy resource characterization and assessment in the Salish Sea (Yang et al. 2021). Several tidal channels in the San Juan Islands were identified as top hotspots for potential tidal energy extraction. However, due to the complex geometry and inter-connected waterways, tidal currents around San Juan Islands also exhibit strong spatial and temporal asymmetry. Therefore, it is important to analyze the NOAA ADCP data to define metrics relevant to tidal energy, and further refine PNNL's tidal hydrodynamic model to accurately simulate currents in small tidal channels and account for sharp bathymetry gradients. The outcome of this technical assistance will allow developers to identify the promising opportunities for tidal energy in the San Juan Islands.

16 TIDAL AND WAVE POWER↗

DOE OSTI2025

How does ion temperature gradient turbulence depend on magnetic geometry? Insights from data and machine learning

Magnetic geometry has a significant effect on the level of turbulent transport in fusion plasmas. Here, we model and analyse this dependence using multiple machine learning methods and a dataset of >200 000 nonlinear gyrokinetic simulations of ion-temperature-gradient turbulence in diverse non-axisymmetric geometries. The dataset is generated using a large collection of both optimised and randomly generated stellarator equilibria. At fixed gradients and other input parameters, the turbulent heat flux varies between geometries by several orders of magnitude. Trends are apparent among the configurations with particularly high or particularly low heat flux. Regression and classification techniques from machine learning are then applied to extract patterns in the dataset. Due to a symmetry of the gyrokinetic equation, the heat flux and regressions thereof should be invariant to translations of the raw features in the parallel coordinate, similar to translation invariance in computer vision applications. Multiple regression models including convolutional neural networks (CNNs) and decision trees can achieve reasonable predictive power for the heat flux in held-out test configurations, with highest accuracy for the CNNs. Using Spearman correlation, sequential feature selection and Shapley values to measure feature importance, it is consistently found that the most important geometric lever on the heat flux is the flux surface compression in regions of bad curvature. The second most important geometric feature relates to the magnitude of geodesic curvature. These two features align remarkably with surrogates that have been proposed based on theory, while the methods here allow a natural extension to more features for increased accuracy. The dataset, released with this publication, may also be used to test other proposed surrogates, and we find that many previously published proxies do correlate well with both the heat flux and stability boundary.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Reuniting crystallography with real space: Ab initio structure elucidation with 4D-STEM

Structure elucidation via single-crystal methods has historically lacked experimental access to real-space information, instead relying exclusively on diffraction-space measurements of Bragg reflections. Here we exploit the dual-space imaging power of 4D scanning transmission electron microscopy to meaningfully integrate real-space information into the crystallographic workflow. We show that virtual apertures assembled by segmentation of high-angle annular dark-field images enable i) pixel-by-pixel separation of coherent Bragg signal from clusters of closely spaced nanocrystals and ii) selective extraction of integrated intensities from thinner subregions of individual specimens, facilitating retroactive tuning of multiple scattering artifacts. This strategy empowers us to simply pick and choose whichever nanoscale regions of interest generate the highest-quality diffraction patterns, allowing us to solve several independent structures of the metal-organic framework UiO-66 from specimens whose agglomerated morphology proved intractable for conventional microcrystal electron diffraction. Our method is compatible with both rotational and serial approaches to data processing, ultimately divulging the first scanning nanobeam electron diffraction structures determined by direct methods at subangstrom resolution.

Saha, Ambarneil↗