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At least 451 records · Page 25

Design of a facility for the in situ measurement of catalytic reaction by neutron scattering spectroscopy

Catalysis is a critical enabling science for future energy needs. The next frontier of catalysis is to evolve from catalyst discovery to catalyst design, and for this next step to be realized, we must develop new techniques to better understand reaction mechanisms. To do this, we must connect catalytic reaction rates and selectivities to the kinetics, energetics, and dynamics of individual elementary steps and relate these to the structure and dynamics of the catalytic sites involved. Neutron scattering spectroscopies offer unique capabilities that are difficult or impossible to match by other techniques. Additionally, the current study presents the development of a compact and portable instrumental design that enables the in situ investigation of catalytic samples by neutron scattering techniques. The developed apparatus was tested at the Spallation Neutron Source (SNS) in Oak Ridge National Laboratory and includes a gas handling panel that allows for computer hookups to control the panel externally and online measurement equipment such as coupled GC-FID/TCD (Gas Chromatography-Flame Ionization Detector/Thermal Conductivity Detector) and MS (Mass Spectrometry) to characterize offgassing while the sample is in the neutron scattering spectrometer. This system is flexible, modular, compact, and portable enabling its use for many types of gas-solid and liquid-solid reactions at the various beamlines housed at the SNS.

47 OTHER INSTRUMENTATION↗

Inelastic Neutron Scattering Data for Ba₃Zn(Ru₀.₁Sb₁.₉)O₉

This dataset contains inelastic neutron scattering measurements on the magnetically dilute compound Ba₃Zn(Ru₀.₁Sb₁.₉)O₉, collected at the Spallation Neutron Source using the Cold Neutron Chopper Spectrometer (CNCS) and the SEQUOIA Fine-Resolution Fermi Chopper Spectrometer. The sample consists of nominally 5% magnetic Ru⁵⁺ ions (S = 3/2) randomly substituted into a diamagnetic Sb⁵⁺ matrix. Measurements were performed at base temperature (2–5 K) and 300 K using multiple incident energies (1.00, 3.32, 12.0, and 100 meV) to resolve magnetic excitations from isolated monomers and small Ru clusters (dimers, trimers, etc.). The dataset includes raw event-mode files, momentum- and energy-resolved spectra, and supporting metadata for instrument configuration, sample environment, and reduction parameters.

36 MATERIALS SCIENCE↗

Virtual to Physical: Reinforcement Learning to Optimize SNS Particle Accelerator Controls

Complex accelerators must have control systems that can handle dynamic nonlinear environments. This makes traditional control methods unsuitable as they can struggle to adapt to these uncertainties. This provides an ideal environment for reinforcement learning algorithms as they are adaptable and generalizable. We present a reinforcement learning pipeline that can effectively handle the dynamics of a complex accelerator. We test and prove our pipelines capabilities on multiple environments including the Spallation Neutron Source (SNS) and the Beam Test Facility (BTF) at Oakridge National Lab (ORNL). Due to the limited time available to train an online algorithm like reinforcement learning on a real accelerator, we utilize a virtual twin accelerator (VIRAC) developed by ORNL to pretrain the policy and show its ability to converge in the virtual environment. We then test the adaptability of the pretrained RL model by applying it on the real accelerator and comparing the results. Utilizing our Scientific Optimization and Controls Toolkit (SOCT) and open-source standards such as Gymnasium we create and solve for a MEBT orbit correction problem in the SNS and an emittance maximization problem in the BTF. We show how Twin Delayed Deep Deterministic Policy Gradient (TD3) can solve this optimization environment in the virtual accelerator and transfer this policy onto the real accelerator for inference and model retraining. We show how reinforcement learning can be utilized as a control system for complex accelerators and provide a model pipeline for how an implementation performs and can be adapted to new accelerator control problems.

Kasparian, Armen [Thomas Jefferson National Accele↗

EWALD: A macromolecular diffractometer for the second target station

Revealing the positions of all the atoms in large macromolecules is powerful but only possible with neutron macromolecular crystallography (NMC). Neutrons provide a sensitive and gentle probe for the direct detection of protonation states at near-physiological temperatures and clean of artifacts caused by x rays or electrons. Currently, NMC use is restricted by the requirement for large crystal volumes even at state-of-the-art instruments such as the macromolecular neutron diffractometer at the Spallation Neutron Source. EWALD’s design will break the crystal volume barrier and, thus, open the door for new types of experiments, the study of grand challenge systems, and the more routine use of NMC in biology. EWALD is a single crystal diffractometer capable of collecting data from macromolecular crystals on orders of magnitude smaller than what is currently feasible. The construction of EWALD at the Second Target Station will cause a revolution in NMC by enabling key discoveries in the biological, biomedical, and bioenergy sciences.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

CHESS: The future direct geometry spectrometer at the second target station

CHESS, chopper spectrometer examining small samples, is a planned direct geometry neutron chopper spectrometer designed to detect and analyze weak signals intrinsic to small cross sections (e.g., small mass, small magnetic moments, or neutron absorbing materials) in powders, liquids, and crystals. CHESS is optimized to enable transformative investigations of quantum materials, spin liquids, thermoelectrics, battery materials, and liquids. The broad dynamic range of the instrument is also well suited to study relaxation processes and excitations in soft and biological matter. The 15 Hz repetition rate of the Second Target Station at the Spallation Neutron Source enables the use of multiple incident energies within a single source pulse, greatly expanding the information gained in a single measurement. Furthermore, the high flux grants an enhanced capability for polarization analysis. This enables the separation of nuclear from magnetic scattering or coherent from incoherent scattering in hydrogenous materials over a large range of energy and momentum transfer. This paper presents optimizations and technical solutions to address the key requirements envisioned in the science case and the anticipated uses of this instrument.

47 OTHER INSTRUMENTATION↗

Neutron Optics Optimization for the SNS EQ-SANS Diffractometer

The extended Q-range small angle neutron scattering (EQ-SANS) diffractometer at the Spallation Neutron Source has recently been completed. Initial commissioning has shown that it has achieved its high intensity, low background, and wide dynamic range design goals. One of the key components that enable these performances is its neutron optics, which are extensively optimized using analytical and Monte Carlo methods. The EQ-SANS optics consist of a curved multichannel beam bender and sections of straight neutron guides on both ends of the bender. The bender and the guide are made of float glass coated with supermirror multilayers. The function of the optics is to ensure low instrument background by avoiding the direct line of sight of the neutron moderator at downstream locations, while transporting thermal and cold neutrons to the sample with maximum efficiency. In this work, the optimization of the EQ-SANS optics is presented.

Monte Carlo Simulations.↗

Record of Decision: H - LEBT Design Modifications

The LAMP Conceptual Design (LCD) is described in the LAMP Conceptual Design Report. The proposed new configuration of the LAMP H - LEBT encompasses multiple changes to the LCD. The new configuration makes use of a single H - source to supply beam to all LANSCE user stations except IPF; this eliminates one of the H - sources in the LCD, and the associated pulsed merger magnet the use of two such sources required. The source current from the sole H - source is gated on a macropulse-by-macropulse basis using techniques demonstrated at SNS (Spallation Neutron Source), specifically, changes to the RF plasma drive power. A pulsed electrode system is used to match the beam into the LEBT transport line, variable on a macropulse-by-macropulse basis to match the source beam current.

43 PARTICLE ACCELERATORS↗

Origin, parameters, and underlying deformation mechanisms of propagating deformation bands in irradiated 316L stainless steel

Lüders-type propagating deformation bands were observed in specimens of irradiated 316L stainless steel samples removed from Spallation Neutron Source target vessels after service. Mechanical testing with digital image correlation (DIC) and in-situ tensile testing with scanning electron microscopy electron backscatter diffraction showed that the observed Lüders-type behavior was not related to the known transformation-induced plasticity or twinning-induced plasticity behavior. Instead, the phenomenon occurs at small local strain values before a significant amount of martensite or deformation twins appear in the microstructure. Microstructural analysis and in-situ mechanical test results suggest Lüders-type band formation and propagation were related to the appearance and evolution of defect-free channels—analogous to slip bands. A modified Swift equation with a Ludwigson-like component was offered to rationalize the phenomenon and model the strain-softening processes at small strain values. Finally, the results indicate complex microstructural processes and deformation mechanisms were active at small strain values and underline the benefits of advanced mechanical test approaches such as DIC.

36 MATERIALS SCIENCE↗

Cinematic reflectometry using QIKR, the quite intense kinetics reflectometer

The Quite Intense Kinetics Reflectometer (QIKR) will be a general-purpose, horizontal-sample-surface neutron reflectometer. Reflectometers measure the proportion of an incident probe beam reflected from a surface as a function of wavevector (momentum) transfer to infer the distribution and composition of matter near an interface. The unique scattering properties of neutrons make this technique especially useful in the study of soft matter, biomaterials, and materials used in energy storage. Exploiting the increased brilliance of the Spallation Neutron Source Second Target Station, QIKR will collect specular and off-specular reflectivity data faster than the best existing such machines. It will often be possible to collect complete specular reflectivity curves using a single instrument setting, enabling “cinematic” operation, wherein the user turns on the instrument and “films” the sample. Samples in time-dependent environments (e.g., temperature, electrochemical, or undergoing chemical alteration) will be observed in real time, in favorable cases with frame rates as fast as 1 Hz. Cinematic data acquisition promises to make time-dependent measurements routine, with time resolution specified during post-experiment data analysis. This capability will be deployed to observe such processes as in situ polymer diffusion, battery electrode charge–discharge cycles, hysteresis loops, and membrane protein insertion into lipid layers.

47 OTHER INSTRUMENTATION↗

Impact of post-irradiation annealing on mechanical performance of irradiated 718 alloy

Here, the effect of post-irradiation annealing on solution-annealed 718 alloy was investigated using advanced mechanical testing, fractography, scanning electron microscopy, and transmission electron microscopy. Specimens were extracted from a proton beam window operated at the Spallation Neutron Source, irradiated with 940 MeV protons to a maximum dose of approximately 9.7 displacements per atom (dpa) at a calculated temperature not exceeding 110 °C while in service. Helium and hydrogen concentrations reached about 1700 and 6900 atomic parts per million (appm), respectively. Despite irradiation and high tensile strength (yield stress over 1 GPa), the material exhibited significant ductility. Annealing at 500 °C, 700 °C, and 900 °C for 30 min resulted in an appreciable decrease in yield strength and an increase in ductility for annealing treatments at 500 °C and 900 °C relative to the strength and ductility of the as-irradiated material. The presence of helium and hydrogen led to cavity formation and cleavage-like brittle features on fractured surfaces; however, high-magnification imaging revealed the presence of small-scale ductile dimples, indicating that the fracture mechanism remained mixed. The annealed specimens retained total elongation levels of 14–33 %, and there was no sudden drop in ductility after heat treatments. The ductility level in the irradiated and annealed material is notable despite the presence of helium and hydrogen.

36 MATERIALS SCIENCE↗

Early Fault Detection in Particle Accelerator Power Electronics Using Ensemble Learning

Early fault detection and fault prognosis are crucial to ensure efficient and safe operations of complex engineering systems such as the Spallation Neutron Source (SNS) and its power electronics (high voltage converter modulators). Following an advanced experimental facility setup that mimics SNS operating conditions, the authors successfully conducted 21 early fault detection experiments, where fault precursors are introduced in the system to a degree enough to cause degradation in the waveform signals, but not enough to reach a real fault. Nine different machine learning techniques based on ensemble trees, convolutional neural networks, support vector machines, and hierarchical voting ensembles are proposed to detect the fault precursors. Although all 9 models have shown a perfect and identical performance during the training and testing phase, the performance of most models has decreased in the next test phase once they got exposed to realworld data from the 21 experiments. The hierarchical voting ensemble, which features multiple layers of diverse models, maintains a distinguished performance in early detection of the fault precursors with 95% success rate (20/21 tests), followed by adaboost and extremely randomized trees with 52% and 48% success rates, respectively. The support vector machine models were the worst with only 24% success rate (5/21 tests). The study concluded that a successful implementation of machine learning in the SNS or particle accelerator power systems would require a major upgrade in the controller and the data acquisition system to facilitate streaming and handling big data for the machine learning models. In addition, this study shows that the best performing models were diverse and based on the ensemble concept to reduce the bias and hyperparameter sensitivity of individual models.

43 PARTICLE ACCELERATORS↗

Monitoring the SNS basement neutron background with the MARS detector

Here, we present the analysis and results of the first dataset collected with the MARS neutron detector deployed at the Oak Ridge National Laboratory Spallation Neutron Source (SNS) for the purpose of monitoring and characterizing the beam-related neutron (BRN) background for the COHERENT collaboration. MARS was positioned next to the COH-CsI coherent elastic neutrino-nucleus scattering detector in the SNS basement corridor. This is the basement location of closest proximity to the SNS target and thus, of highest neutrino flux, but it is also well shielded from the BRN flux by infill concrete and gravel. Furthermore, these data show the detector registered roughly one BRN per day. Using MARS' measured detection efficiency, the incoming BRN flux is estimated to be 1.20 ± 0.56 neutrons/m 2 /MWh for neutron energies above ~3.5 MeV and up to a few tens of MeV. We compare our results with previous BRN measurements in the SNS basement corridor reported by other neutron detectors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Integrated edge-to-exascale workflow for real-time steering in neutron scattering experiments

We introduce a computational framework that integrates artificial intelligence (AI), machine learning, and high-performance computing to enable real-time steering of neutron scattering experiments using an edge-to-exascale workflow. Focusing on time-of-flight neutron event data at the Spallation Neutron Source, our approach combines temporal processing of four-dimensional neutron event data with predictive modeling for multidimensional crystallography. At the core of this workflow is the Temporal Fusion Transformer model, which provides voxel-level precision in predicting 3D neutron scattering patterns. The system incorporates edge computing for rapid data preprocessing and exascale computing via the Frontier supercomputer for large-scale AI model training, enabling adaptive, data-driven decisions during experiments. This framework optimizes neutron beam time, improves experimental accuracy, and lays the foundation for automation in neutron scattering. Although real-time experiment steering is still in the proof-of-concept stage, the demonstrated potential of this system offers a substantial reduction in data processing time from hours to minutes via distributed training, and significant improvements in model accuracy, setting the stage for widespread adoption across neutron scattering facilities and more efficient exploration of complex material systems.

97 MATHEMATICS AND COMPUTING↗

2010 Neutron Review: ORNL Neutron Sciences Progress Report

During 2010, the Neutron Sciences Directorate focused on producing world-class science, while supporting the needs of the scientific community. As the instrument, sample environment, and data analysis tools at High Flux Isotope Reactor (HFIR ) and Spallation Neutron Source (SNS) have grown over the last year, so has promising neutron scattering research. This was an exciting year in science, technology, and operations. Some topics discussed are: (1) HFIR and SNS Experiments Take Gordon Battelle Awards for Scientific Discovery - Battelle Memorial Institute presented the inaugural Gordon Battelle Prizes for scientific discovery and technology impact in 2010. Battelle awards the prizes to recognize the most significant advancements at national laboratories that it manages or co-manages. (2) Discovery of Element 117 - As part of an international team of scientists from Russia and the United States, HFIR staff played a pivotal role in the discovery by generating the berkelium used to produce the new element. A total of six atoms of ''ununseptium'' were detected in a two-year campaign employing HFIR and the Radiochemical Engineering Development Center at Oak Ridge National Laboratory (ORNL) and the heavy-ion accelerator capabilities at the Joint Institute for Nuclear Research in Dubna, Russia. The discovery of the new element expands the understanding of the properties of nuclei at extreme numbers of protons and neutrons. The production of a new element and observation of 11 new heaviest isotopes demonstrate the increased stability of super-heavy elements with increasing neutron numbers and provide the strongest evidence to date for the existence of an island of enhanced stability for super-heavy elements. (3) Studies of Iron-Based High-Temperature Superconductors - ORNL applied its distinctive capabilities in neutron scattering, chemistry, physics, and computation to detailed studies of the magnetic excitations of iron-based superconductors (iron pnictides and chalcogenides), a class of materials discovered in 2008. This research is yielding new insights into the relationship between magnetism and superconductivity and has established several key features of this family of high-temperature superconducting (HTS ) materials: the maximum magnetic field at which they can function, the nature of the electrons involved in the superconductivity, the dependence of the properties upon chemical substitution, and the character of the magnetic fluctuations in the material. The results suggest that despite important differences between these materials and the HTS copper oxides, a universal mechanism may be responsible for the unconventional superconductivity. (4) Coal Sequestration Research: A New Home for Greenhouse Gases - One possibility for slowing down the increasing levels of carbon dioxide (CO{sub 2}) in the atmosphere is to capture the gas in natural underground features such as coal seams. Critical to the feasibility of this technology is determining how much CO{sub 2} can be stored, no method for which has been found - until now. (5) Accelerator Reliability Passes 92% - In December 2010, SNS set a new record for itself when the accelerator ran at 1 MW with 100% reliability. Target Performance Exceeds All Expectations - The mercury target used at SNS is the first of its kind. During the design and planning for SNS, many people were skeptical that the target would work. In 2010, it was confirmed that the target was working not only well but much better than anyone would have imagined. (6) Changing the World of Data Acquisition - Researchers at SNS are starting to benefit from event-based data analysis. Event data mode captures and stores an individual data set for every single neutron that strikes a detector - precisely when and where the neutron is detected. This technique provides numerous advantages over traditional methods. Event data mode allows researchers to process their data at the highest resolution possible with no loss of data. This method of data collection provides a much more efficient way for users to gather data and get the most from their beam time. (7) New Laboratories for Users - The HFIR and SNS user communities continue to grow dramatically. In 2010, HFIR hosted 862 users and SNS 796, outpacing projections for both facilities. To meet the needs of those users, a new complex of 13 laboratories is now open for users at SNS. (8) Innovative Detectors Provide Relief from Helium-3 Shortage - Helium-3 ({sup 3}He) has been the gas of choice for gaseous detectors since the early days of neutron science. About two years ago, detector scientists worldwide faced the reality that stockpiles of {sup 3}He are dwindling rapidly, while demand for it has risen by a factor of five. The Neutron Sciences Detectors Group has developed two new types of detectors that don't rely on {sup 3}He: the Anger camera and the wavelength shifting fiber neutron detector, both of which use lithium ({sup 6}Li).

High Flux isotope reactor↗

A low-temperature sample orienting device for single crystal spectroscopy at the SNS

A low temperature sample orientation device providing three axes of rotation has been successfully built and is in testing for use on several spectrometers at the spallation neutron source (SNS). Sample rotation about the vertical ({omega}) axis of nearly 360{sup o} and out of plane tilts ({phi} and {nu}) of from -3.4{sup o} to 4.4{sup o} and from -2.8{sup o} to 3.5{sup o}, respectively, are possible. An off-the-shelf closed cycle refrigerator (CCR) is mounted on a room temperature sealed rotary flange providing {omega} rotations of the sample. Out-of-plane tilts are made possible by piezoelectric actuated angular positioning devices mounted on the low temperature head of the CCR. Novel encoding devices based on magnetoresistive sensors have been developed to measure the tilt stage angles. This combination facilitates single crystal investigations from room temperature to 3.1 K. Commissioning experiments of the rotating CCR for both powder and single crystal samples have been performed on the ARCS spectrometer at the SNS. For the powder sample this device was used to continuously rotate the sample and thus average out any partial orientation of the powder. The powder rings observed in S(Q) are presented. For the single crystal sample, the rotation was used to probe different regions of momentum transfer (Q-space). Laue patterns obtained from a single crystal sample at two rotation angles are presented.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Acceleration Techniques using ADVANTG for the MDF Design and Optimization

The Spallation Neutron Source (SNS) facility at Oak Ridge National Laboratory (ORNL) is implementing a Moderator Demonstration Facility (MDF) to demonstrate the performance characteristics of advanced moderators central to the Second Target Station (STS) for SNS. The MDF will provide a small, short-pulsed neutron source for slow neutron production in which we intend to easily and quickly change from one moderator concept to another, characterizing the performance of each moderator in a reproducible and consistent fashion. The MDF will be unique and innovative amongst the world's moderator test facilities in that it will be intended to be very prototypic in terms of 'moderator illumination' - the spatial variation of the neutron flux entering the moderator itself - as well as capable of testing so-called high-brightness moderators in a wing configuration. During the design phase of the MDF, the Monte Carlo N-Particle transport code MCNPX v.2.7.0 is being used as the primary tool for the neutronic analysis of the facility and characterization of the moderator performance. The Automated Variance Reduction Generator (ADVANTG) code is being utilized to accelerate the MCNPX calculations. The ADVANTG code generates space- and energy-dependent weight window parameters for a successive MCNP run by calculating the adjoint flux with the Denovo discrete ordinates code based on the user defined MCNP tally. We have tested various strategies using ADVANTG to generate weight window parameters to efficiently calculate detailed moderator performance. Using point detector response functions for weight window parameter optimization with ADVANTG did not work well for improving the efficiency of Monte Carlo calculations of neutron emission into beam lines. However, using cell fluxes of the area of highest contributions to the point detector for the variance reduction parameter analysis worked very well and improved the FOM of the calculation of neutron emission into a beamline by a factor of 50 over the unbiased case. (authors)

42 ENGINEERING↗

Improving efficiency of negative ion production in ion source with saddle antenna

Extraction of negative ions from a saddle antenna radio-frequency surface plasma source is considered. Several versions of new plasma generators with different antennas and magnetic field configurations were tested in the smal Oak Ridge National Laboratory Spallation Neutron Source Test Stand. The efficiency of positive ion generation in plasma has been improved to 200 mA/cm{sup 2} kW from 2.5 mA/cm{sup 2} kW. A small oven was developed for cesiation by cesium compounds and alloy decomposition. After cesiation, a current of negative ions to the collector was increased from 1 mA to 10 mA with 1.5 kW RF power in the plasma and longitudinal magnetic field B{sub l} ∼ 250 G. The specific efficiency of H{sup −} production was increased to 20 mA/cm{sup 2} kW from 2.5 mA/cm{sup 2} kW.

43 PARTICLE ACCELERATORS↗

A Planar Biaxial Experiment Platform for In Situ High-Energy Diffraction Studies

In this work, an experimental platform for multiscale studies of materials subjected to plane stress loads is presented. Specifically, a planar biaxial mechanical load frame with four independent hydraulic actuators capable of applying arbitrary loading paths and ratios of tension and compression was designed and built for in situ diffraction experimentation. The load frame is integrated for use at the Argonne National Laboratory Advanced Photon Source (APS) synchrotron, Sector 1, 1-ID-E endstation and the Los Alamos Neutron Science Center (LANSCE) spallation neutron source, Spectrometer for Materials Research at Temperature and Stress (SMARTS) instrument. Cruciform specimen geometries were designed to experience loading ratios in the gauges commensurate with those applied at the grips, and to minimize interference with diffracted X-rays and neutrons. The finite element models used to design the cruciform specimen geometries were experimentally validated using stereo digital image correlation measurements. This complete planar biaxial in situ diffraction platform provides a new capability for studying multiaxial micromechanics of crystalline materials (e.g., elastic, slip, twinning, phase transformation) and their dependencies on grain size, location, texture, and neighborhood characteristics. The coupling with far-field high energy diffraction microscopy (ff-HEDM) for grain-by-grain measurements provides an additional benefit; provided crystal elastic constants of a material are known, it enables the direct measurement of local and average stress tensors in the gauge sections of cruciform specimens, resolving a long outstanding challenge of planar biaxial mechanical testing.

36 MATERIALS SCIENCE↗