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Immersive visualization for materials science data analysis using the Oculus Rift

In this paper, we propose strategies and objectives for immersive data visualization with applications in materials science using the Oculus Rift virtual reality headset. We provide background on currently available analysis tools for neutron scattering data and other large-scale materials science projects. In the context of the current challenges facing scientists, we discuss immersive virtual reality visualization as a potentially powerful solution. We introduce a prototype immersive visualization system, developed in conjunction with materials scientists at the Spallation Neutron Source, which we have used to explore large crystal structures and neutron scattering data. Finally, we offer our perspective on the greatest challenges that must be addressed to build effective and intuitive virtual reality analysis tools that will be useful for scientists in a wide range of fields.

Drouhard, Margaret↗

Radiation dosimetry using three-dimensional optical random access memories

Three-dimensional optical random access memories (3D ORAMs) are a new generation of high-density data storage devices. Binary information is stored and retrieved via a light induced reversible transformation of an ensemble of bistable photochromic molecules embedded in a polymer matrix. This paper describes the application of 3D ORAM materials to radiation dosimetry. It is shown both theoretically and experimentally, that ionizing radiation in the form of heavy charged particles is capable of changing the information originally stored on the ORAM material. The magnitude and spatial distribution of these changes are used as a measure of the absorbed dose, particle type and energy. The effects of exposure on 3D ORAM materials have been investigated for a variety of particle types and energies, including protons, alpha particles and 12C ions. The exposed materials are observed to fluoresce when exposed to laser light. The intensity and the depth of the fluorescence is dependent on the type and energy of the particle to which the materials were exposed. It is shown that these effects can be modeled using Monte Carlo calculations. The model provides a better understanding of the properties of these materials. which should prove useful for developing systems for charged particle and neutron dosimetry/detector applications. c2001 Published by Elsevier Science B.V.

Non-NASA Center↗

Confined Room-Temperature Ferromagnetism in Kagome (Fe 3 Sn 2 /CoSn) Superlattices

We reveal the presence of robust ferromagnetism in topological kagome (Fe 3 Sn 2 /CoSn) ×n superlattices via polarized neutron reflectivity (PNR) and magnetization measurements. Using molecular beam epitaxy, we have synthesized superlattices of alternating ferromagnetic Fe 3 Sn 2 and paramagnetic CoSn layers, the interfacial integrity of which is confirmed using scanning transmission electron microscopy. Magnetization depth profiles, obtained by fitting the PNR data, confirm the presence of ferromagnetism in the confined Fe 3 Sn 2 layers at room temperature, with minimal thickness dependence down to 2 nm. A net magnetization is found in the near-surface region of CoSn, which we attribute to surface oxidation. Our results demonstrate that superlattice engineering is a means to confine ferromagnetism in kagome metals, enabling future studies of thickness-dependent anomalous Hall and Nernst effects as well as spin-dependent transport and tunneling in device structures.

kagome metals↗

In-situ neutron diffraction study on the tension-compression fatigue behavior of a twinning induced plasticity steel

Grain orientation dependent behavior during tension-compression type of fatigue loading in a TWIP steel was studied using in-situ neutron diffraction. Orientation zones with dominant behavior of (1) twinning-de-twinning, (2) twinning-re-twinning followed by twinning-de-twinning, (3) twinning followed by dislocation slip and (4) dislocation slip were identified. Jumps of the orientation density were evidenced in neutron diffraction peaks which explains the macroscopic asymmetric behavior. The asymmetric behavior in early stage of fatigue loading is mainly due to small volume fraction of twins in comparison with that at later stage. As a result, easy activation of the de-twin makes the macroscopically unloading behavior nonlinear.

36 MATERIALS SCIENCE↗

TRTR NRAD NRS Beamline Abstract

The Neutron Radiography (NRAD) Reactor is a 250kW TRIGA housed under the largest hot cell in the United States, making it the foremost location to perform neutron imaging of irradiated nuclear fuels and materials, including those intended for use with advanced reactors. Currently, NRAD has two radial beamlines that are used for neutron radiography and tomography. Upgrades to the North neutron beamline include the replacement of the in-tank beam chamber, through-the-wall collimator, and neutron shutter. These beamline upgrades will not only improve image quality for current capabilities but will also condition the beam to be more suitable for advanced methods such as neutron powder diffraction. These upgrades will increase the excess reactivity of the core, reduce unnecessary activation and exposure to workers, and significantly reduce the amount of shielding required around the beam. This presentation will describe how these upgrades improve beam quality, increase utilization of the reactor, and reduce radiation exposure to personnel.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

Mesh Adaptive Search Optimization in SERPENT2 Stereolithography Geometry

SERPENT2 Monte Carlo program has the capability to model reactor cores by stereolithography (STL) geometry. In this geometry, volumes are defined by the union of triangulated surfaces. Using the STL geometry offers unique benefits, including: 1) the model can be printed on 3D printers; 2) the possibility to use directly geometrical models from Computer-Aided Design (CAD); 3) the capability to perform multi-physics simulations coupling neutronics, thermal-hydraulics, and material science computations. In this work the STL geometry has been created by the CUBIT software, which is designed for finite elements mesh generation. The materials in the STL geometry have been assigned by a simple C program using the colors of the volumes in the CUBIT model. The goal of this work is to minimize the SERPENT2 computing time using mesh adaptive search algorithms. The basic idea is to split the geometry of the core into two zones: one zone containing the fuel elements (including the moderator and the coolant) and the other containing the reflector (and the target zone of the core, if it is driven by an external neutron source). By performing this splitting, two separate meshes are used, which results in a considerable computing time saving. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Side chain length affects backbone dynamics in poly(3-alkylthiophene)s

Charge transport in conjugated polymers may be governed not only by the static microstructure but also fluctuations of backbone segments. Using molecular dynamics simulations, we predict the role of side chains in the backbone dynamics for regiorandom poly(3-alkylthiophene-2,5-diyl)s (P3ATs). Here, we show that the backbone of poly(3-dodecylthiophene-2-5-diyl) (P3DDT) moves faster than that of poly(3-hexylthiophene-2,5-diyl) (P3HT) as a result of the faster motion of the longer side chains. To verify our predictions, we investigated the structures and dynamics of regiorandom P3ATs with neutron scattering and solid state NMR. Measurements of spin-lattice relaxations (T1) using NMR support our prediction of faster motion for side chain atoms that are farther away from the backbone. Using small-angle neutron scattering (SANS), we confirmed that regiorandom P3ATs are amorphous at about 300K, although microphase separation between the side chains and backbones is apparent. Furthermore, Quasi-elastic neutron scattering (QENS) reveals that thiophene backbone motion is enhanced as the side chain length increases from hexyl to dodecyl. The faster motion of longer side chains leads to faster backbone dynamics, which in turn may affect charge transport for conjugated polymers.

36 MATERIALS SCIENCE↗

Incident beamline design for a modern cold triple axis spectrometer at the High Flux Isotope Reactor

A modern cold triple axis spectrometer is being planned for the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory. Here, we describe the design of an incident beamline that will put a flux of ~ 10 8 $\frac {n}{cm^{2}s}$ on a sample with an area of 2 cm X 2 cm. It takes current physical constraints at HFIR into account and it can accommodate both single and multiplexed analyzer-detector secondary spectrometers and large superconducting magnets. The proposed incident beamline includes a multi-channel guide with horizontal focusing, a neutron velocity selector, components to facilitate an incident beam polarization option, and a double-focusing pyrolytic graphite monochromator. Here, this work describes the process of optimizing the guide system and monochromator and summarizes the expected performance of the incident beamline for non-polarized operation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Dynamics of the metastable st12 to diamond-cubic transition in germanium characterized by neutron spectroscopy

Data related to the manuscript "Dynamics of the metastable st12 to diamond-cubic transition in germanium characterized by neutron spectroscopy". It includes density of states results for st12-Ge, dc-Ge, amorphous-Ge, and the relaxation of st12-Ge to dc-Ge. It also includes diffractions results for the same relaxation experiment. The experiment was performed on the ARCS spectrometer at the SNS. See the Readme.md file in the data set for more information.

36 MATERIALS SCIENCE↗

3D printable polyvinyltoluene-based plastic scintillators with pulse shape discrimination

A feasibility of preparing bulk photopolymerized plastics scintillators that contain vinyltoluene with multifunctional monomers, pentaerythritol tetraacrylate is shown. This formulation offers a simple and fast way to prepare polyvinyltoluene-based plastics with efficient fast neutron/gamma pulse shape discrimination (PSD) within minutes. 30 wt% of 2,5-diphenyloxazole (PPO) was added in the mixtures of vinyltoluene and pentaerythritol tetraacrylate with different secondary dyes to understand the effect of dyes on the scintillation. Prepared resins were photopolymerized under different conditions, and the scintillation performance was compared to a commercially available standard, EJ-276. Additional functionality for thermal neutron sensitivity was introduced by the incorporation of 6 Li and 6 B nuclei. With optimized conditions, prepared plastics showed light output up to 90% relative to the same size of EJ-276. Here, the best plastic scintillators had PSD figures of merit (FoMs) up to 2.77 compared to 3.25 of EJ-276. The 3D-printability of the tested formulations was demonstrated.

36 MATERIALS SCIENCE↗

Crystal structure of (NH{sub 4}){sub 5}Sc{sub 3}F{sub 14}

The equilibrium in the (NH{sub 4}){sub 3}ScF{sub 6}-NH{sub 4}HF{sub 2}-H{sub 2}O system in the range of hydrodifluoride ammonium solution concentrations of 0.05-3.5 mol/L at temperatures of 18 and 90 Degree-Sign C is studied. The composition of solid phases in equilibrium is analyzed using elemental analysis, X-ray diffraction, and neutron diffraction. A new phase, (NH{sub 4}){sub 5}Sc{sub 3}F{sub 14} with a tetragonal lattice (sp. gr. I4{sub 1}/a, unit-cell parameters a = 0.80843 nm and c = 2.5177 nm), is found at fluoride ion concentrations in the solution of {<=}1.06 mol/L at 18 Degree-Sign C and 2.92-3.01 mol/L at 90 Degree-Sign C; the crystal structure of this phase is determined.

36 MATERIALS SCIENCE↗

Proportional counter as neutron detector

A technique to separate out the dose, and lineal energy spectra of neutrons and charged particles is described. It is based on using two proportional counters, one with a wall, and the other with similar characteristics but wall made from a non-hydrogen containing material. Results of a calibration in a neutron field are also shown. c2001 Elsevier Science Ltd. All rights reserved.

NASA Center JSC↗

Radiation-induced Alteration of Meta-chert

Concrete aggregate identified as “meta-chert” was irradiated with gamma-rays and neutrons. To identify the volume expansion of the aggregate under neutron irradiation, herein the following analyses were performed for pristine and irradiated α-quartz and meta-chert: X-ray diffraction (XRD)/Rietveld analysis, dimension change, water pycnometry, He-pycnometry, light optical microscopy (LOM), and scanning electron microscopy (SEM). From the difference of volume expansion observed from dimension change and water / helium pycnometry, the crack opening inside the aggregate subjected to irradiation was elucidated, and this was confirmed by LOM and SEM analysis. The crack contribution to the expansion of the aggregate was significant for neutron fluence > 6.99 × 1019 n/cm 2 , for E ≥ 0.01 MeV. Based on the XRD analysis, changes in lattice parameters were identified and the cell volume expansion was compared with the data by helium pycnometry. Based on the density change calculation and phase calculation data, the density of X-ray amorphous phase was consistent with that of expanded crystal α-quartz.

36 MATERIALS SCIENCE↗

Energy-resolved neutron imaging and diffraction including grain orientation mapping using event camera technology

Time-of-flight neutron diffraction and energy-resolved imaging each provide unique perspectives into material properties. Neutron diffraction is useful for assessing microstructural parameters such as phase composition, texture, and dislocation densities, though it typically provides averaged data over the sampled volume. Energy-resolved imaging, on the other hand, offers both spatial and spectral information by detecting Bragg edges and neutron absorption resonances, which enables detailed mapping of microstructure and isotopic composition. When combined, these techniques have the potential to enrich our understanding of material behavior across different scales, enhancing our understanding of complex materials. Traditionally, these modalities are conducted on separate instruments, which is time-consuming and poses challenges for data integration. Here, we report the integration of the LumaCam, an event-mode energy-resolved neutron imaging camera with the HIPPO time-of-flight diffractometer at LANSCE. This integration enables simultaneous diffraction and imaging across the full spectrum, with analysis optimized for diffraction and Bragg-edge imaging in the thermal range (0.45–10 Å) and resonance imaging in the epithermal range (0.5–3000 eV), facilitating comprehensive multi-modal analysis. We demonstrate its capabilities through case studies, including spatial mapping of grain orientations in a steel sample and accurate thickness estimations for irregular samples including a depleted uranium cylinder and a natural silver-containing mineral specimen. The combined setup enhances real-time sample alignment and provides comprehensive data for crystal structure, texture, and isotopic composition analysis. This approach opens new possibilities for advanced applications in nuclear engineering, archaeology, and materials science.

36 MATERIALS SCIENCE↗

Neutron diffraction illustrates residual stress behavior of welded alloys used as radioactive confinement boundary

Corrosion-resistant welded alloys are frequently used as a leak-tight boundary in critical applications that require confinement of hazardous and/or radioactive substances, including an increasing population of spent nuclear fuel (SNF) canisters. The behavior of residual stresses generated as a result of irregular elastic–plastic deformation during processes such as welding is one of today's key issues to a full understanding of the aging mechanisms that may compromise the confinement boundary. Whether such processes and any subsequent weld repairs, not subjected to post-weld heat treatment, would negatively affect the initial material by introducing through-thickness tensile stresses remains an open question. Here we report the first residual stress measurements using neutron diffraction on the welded joints of a SNF canister. We found significant tensile residual stresses in the as welded sample, indicating that initiation and through-thickness growth of cracks may be possible. Following repair, we observed a stress redistribution and introduction of beneficial compressive stresses. We anticipate our results will improve understanding of confinement susceptibility to aging and guide improvements in repair techniques.

36 MATERIALS SCIENCE↗

Basics of Neutrons for First Responders

These are slides from a presentation on the basics of neutrons. A few topics covered are: common origins of terrestrial neutron radiation, neutron sources, neutron energy, interactions, detecting neutrons, gammas from neutron interactions, neutron signatures in gamma-ray spectra, neutrons and NaI, neutron fluence to dose (msV), instruments' response to neutrons.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Monte–Carlo ray-tracing studies of multiplexed prismatic graphite analyzers for the cold-neutron triple-axis spectrometer at the High Flux Isotope Reactor

A modern cold triple-axis spectrometer to study quantum condensed matter systems is planned for the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory. Here, we describe the conceptual principles and design of a secondary spectrometer using a multiplexed, prismatic analyzer system relying on graphite crystals and inspired by the successful implementation of the Continuous Angle Multiple Energy Analysis (CAMEA) spectrometers at the Paul Scherrer Institute. This project is currently known as MANTA for Multi-Analyzer Neutron Triple-Axis. Here, we report Monte-Carlo ray-tracing simulations on a simple but realistic sample scattering kernel to further illustrate the prismatic analyzer concept’s workings, calibration, and performance. Then, we introduce a new statistical analysis approach based on the prismatic analyzer concept to improve the number of final energies measured on the spectrometer. We also study possible evolutions in the CAMEA design relevant for MANTA.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗