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At least 325 records · Page 18

Magnetic structure of Fe 16 N 2 determined by polarized neutron diffraction on thin-film samples

Strain-free Fe 16 N 2 thin films were obtained on MgO (001) single-crystal substrates with Cr seed layers. Additionally, x-ray diffraction and transmission electron microscopy confirmed that the film is textured in all three spatial directions with crystallographic orientation determined by epitaxial constraints from the substrate. Average grain size was estimated to be in the range of tens of nanometers. Ten pieces of 40-nm-thick Fe 16 N 2 thin-film samples were stacked together for half-polarized neutron diffraction study at room temperature. A total of six reflections were usable, from which the magnetic structure of Fe 16 N 2 was determined and compared to existing models. Contrary to most electronic structure calculations, the present results suggest that the magnetic moment of Fe atoms at the 8h site is large and larger than that of the 4d site. Our results support the giant magnetization of Fe 16 N 2 .

36 MATERIALS SCIENCE↗

Scalable Detector Design for a High-Resolution Fast-Neutron Radiography Panel

Development of a scalable flat-panel neutron radiography device is needed to meet the nondestructive testing needs of a growing industrial market. Flood field images from a Cs-137 gamma source and a Cf-252 fission neutron source were generated using a detector composed of a 3-mm-thick sheet of EJ-200, and 3-mm-thick sheet of acrylic light spreader, an 8 $\times$ 8 array of SensL MICROFJ-60035-TSV SiPMs, and an IDEAS ROSSPAD readout module. The readout module can be tiled together with similar systems to create a panel of any size, and is only limited by the number of available Ethernet ports in a switching system. A collimated gamma line image demonstrated a 90% spatial resolution of approximately 0.47 line pairs per centimeter and a 10% spatial resolution of approximately 2.32 line pairs per centimeter. A neutron edge image demonstrated a 90% spatial resolution of approximately 0.70 line pairs per centimeter and a 10% spatial resolution of approximately 3.35 line pairs per centimeter. Both of these images show the ability to generate radiographs with sub-SiPM spatial resolution. Using these readout modules, a large-scale radiographic panel can be developed by tiling ROSSPAD modules together.

36 MATERIALS SCIENCE↗

Spin Waves and Magnetic Exchange Hamiltonian in CrSBr

Abstract CrSBr is an air‐stable two‐dimensional (2D) van der Waals semiconducting magnet with great technological promise, but its atomic‐scale magnetic interactions—crucial information for high‐frequency switching—are poorly understood. An experimental study is presented to determine the CrSBr magnetic exchange Hamiltonian and bulk magnon spectrum. The A ‐type antiferromagnetic order using single crystal neutron diffraction is confirmed here. The magnon dispersions are also measured using inelastic neutron scattering and rigorously fit the excitation modes to a spin wave model. The magnon spectrum is well described by an intra‐plane ferromagnetic Heisenberg exchange model with seven nearest in‐plane exchanges. This fitted exchange Hamiltonian enables theoretical predictions of CrSBr behavior: as one example, the fitted Hamiltonian is used to predict the presence of chiral magnon edge modes with a spin‐orbit enhanced CrSBr heterostructure.

2D materials↗

Understanding the Structure and Dynamics of Conjugated Polymers by Advancing Deuteration Chemistry and Neutron Scattering (Final Report)

The overarching goal of the proposed work was to set up a partnership between the University of Southern Mississippi (USM) and Oak Ridge National Laboratory (ORNL) to develop novel approaches to measure the backbone rigidity of conjugated polymers (CPs) and understand the critical role of sidechains on the backbone conformation and the materials macroscopic property. The backbone rigidity greatly influences the electronic properties of CPs, which ultimately determines the functionality and performance of these materials. Improvements in the electronic properties of CPs would allow for enhanced charge transport in semiconductor devices, improved photovoltaic performance, recycling of waste heat in thermoelectrics, and discovery of new phenomena that will enable the next generation of energy technologies. Although significant progress has been made to optimize the optical and electronic properties of CPs, largely through Edisonian methodologies, it remains a challenge to experimentally characterize conjugated backbone conformation (chain rigidity, torsion, planarity, and short-range order) and relate these to the fundamental optical and electronic properties (electronic coupling, charge transport, etc.). This has left fundamental gaps in our knowledge of the most basic structure/property relationships within these systems, precluded the study of fundamental physical phenomena, and constrained the design and realization of new electronic and device functionalities. Thus, the major goal of this work is to use novel deuteration methodologies via systematic synthetic approaches, and neutron scattering techniques to comprehensively characterize the structural and dynamic properties of CPs in contrast-matching solvents. Our work would, for the first time, elucidate the relationship between backbone rigidity and macroscopic properties. They will also allow a rational formulation of design principles for next-generation CPs that are resilient to disorder through precise control of the delocalized electrons along the polymer backbone. Overall, this project will advance our understanding of the structure, dynamics, and fundamental physics of these materials, which is crucial for enabling the prediction, design, control, and manipulation of current and emerging material electronic properties.

36 MATERIALS SCIENCE↗

The Kinetics of Aragonite Formation from Solution via Amorphous Calcium Carbonate

Magnesium doped Amorphous Calcium Carbonate was synthesised from precursor solutions containing varying amounts of calcium, magnesium, H2O and D2O. The Mg/Ca ratio in the resultant Amorphous Calcium Carbonate was found to vary linearly with the Mg/Ca ratio in the precursor solution. All samples crystallised as aragonite. No Mg was found in the final aragonite crystals. Changes in the Mg to Ca ratio were found to only marginally effect nucleation rates but strongly effect crystal growth rates. These results are consistent with a dissolution-reprecipitation model for aragonite formation via an Amorphous Calcium Carbonate intermediate.

36 MATERIALS SCIENCE↗

Sawtooth lattice multiferroic BeCr 2 O 4 : Noncollinear magnetic structure and multiple magnetic transitions

Noncollinear magnetic structures and multiple magnetic phase transitions in a sawtooth lattice antiferromagnet consisting of Cr 3+ are experimentally identified in this work, thereby proposing the scenario of magnetism-driven ferroelectricity in a sawtooth lattice. The title compound, BeCr 2 O 4 , displays three magnetic phase transitions at low temperatures—at T N1 ≈ 7.5 K, at T N2 ≈ 25 K, and at T N3 ≈ 26 K—revealed through magnetic susceptibility, specific heat, and neutron diffraction in this work. These magnetic phase transitions are found to be influenced by externally applied magnetic fields. Isothermal magnetization curves at low temperatures below the magnetic transitions indicate the antiferromagnetic nature of BeCr 2 O 4 with two spin-flop-like transitions occurring at H c1 ≈ 29 kOe and H c2 ≈ 47 kOe. Our high-resolution x-ray and neutron diffraction studies, performed on single crystal and powder samples, unambiguously determined the crystal structure as orthorhombic Pbnm. By performing the magnetic superspace group analysis of the neutron diffraction data at low temperatures, the magnetic structure in the temperature range T N3,N2 < T < T N1 is determined to be the polar magnetic space group P21nm. 1' (00g) 0s0s with a cycloidal magnetic propagation vector k 1 = (0, 0, 0.090 (1)) . The magnetic structure in the newly identified phase below T N1 is determined as P21/b.1' [b] (00 g) 00s with the magnetic propagation vector k 2 = (0, 0, 0.908 (1)). Finally, the cycloidal spin structure determined in our work is usually associated with electric polarization, thereby making BeCr 2 O 4 a promising multiferroic belonging to the sparsely populated family of sawtooth lattice antiferromagnets.

36 MATERIALS SCIENCE↗

Development of a portable high-T c spherical neutron polarimetry device at the Oak Ridge National Laboratory

Spherical neutron polarimetry is a powerful polarized neutron scattering technique used to determine complex magnetic structures which are only partly accessible by other methods. This technique measures the full neutron polarization change upon scattering from a sample by fully decoupling the incoming and outgoing neutron polarization with a zero-field chamber placed at the sample position. Recent advancements and testing are presented for a new spherical neutron polarimetry device utilizing high-T c superconducting YBCO films, PHiTPAD, at the High Flux Isotope Reactor at Oak Ridge National Laboratory. Furthermore, we introduce a conceptual design that utilizes wavelength-independent adiabatic transitions to adapt spherical neutron polarimetry for use with pulsed neutron sources, thereby expanding its potential applications in neutron scattering research.

47 OTHER INSTRUMENTATION↗

Nanometric modulations of the magnetic structure of the element Nd

The rare earth neodymium arguably exhibits the most complex magnetic ordering and series of magnetic phase transitions of the elements. Here we report the results of small-angle neutron scattering (SANS) measurements as a function of temperature and applied magnetic field to study magnetic correlations on nanometer length scales in Nd. We support these results with additional neutron diffraction, thermodynamic and synchrotron x-ray measurements. The SANS measurements reveal the presence of modulation vectors characterizing the ordered spin configuration which exhibit changes in magnitude and direction that are phase dependent. Between 5.9 and 7.6 K an additional modulation vector is observed with magnitude Q = 0.12 Å -1 . This scattering appears to originate from order of the Nd layers which contain a center of inversion. Tracking this modulation vector as a function of magnetic field indicates a phase boundary at ≈1 T. The modulation vectors observed in this study establish the presence of nanometer length scale spin textures which are likely stabilized by frustrated Ruderman–Kittel–Kasuya–Yosida (RKKY) interactions.

36 MATERIALS SCIENCE↗

Renormalization-group equations of the LEFT at two loops: dimension-six baryon-number-violating operators

We present the second part of a systematic calculation of the two-loop anomalous dimensions for the low-energy effective field theory below the electroweak scale (LEFT): the baryon-number-violating sector at dimension six in the power counting. We obtain the results in two different schemes: in the algebraically consistent ’t Hooft-Veltman scheme for γ 5 , corrected for evanescent as well as chiral-symmetry-breaking effects through finite renormalizations; and in naive dimensional regularization, which in the considered sector of the theory does not lead to any ill-defined γ 5 -odd traces. Our results are of interest for a reanalysis of the constraints on physics beyond the Standard Model from proton-decay searches within an EFT framework at next-to-leading-logarithmic accuracy.

Baryon/Lepton Number Violation↗

A multiscale approach to analyze the effect of radial void fraction distributions on BWR neutronic lattice parameters

The goal of this study is to analyze the effect of radial void fraction distribution, considered at three degrees of fidelity, on lattice and 2-group homogenized cross sections. The novelty of this work lies in its use of experimentally-determined radial void fraction distributions which allows for fine-scale coolant density data with no predictive uncertainty and which could be prohibitively expensive to simulate over the range of operational parameters used in the experiments. The experimentally-determined radial void fraction distributions are also characterized using a statistical tool called a semi-variogram in order to determine the scale of continuity. Void fraction distributions are averaged at the lattice and subchannel level for comparison with the fine-scale model. Models averaged at the subchannel and lattice level show a difference in about 68% of the time. Also, by comparing 2-group homogenized cross-sections, the differences between the subchannel and homogeneous cases are measurable.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

SNAPRed: Reduction of multidimensional neutron time-of-flight diffraction data

SNAP is a neutron time-of-flight diffractometer at the Spallation Neutron Source operated by Oak Ridge National Laboratory. It generates large arrays of neutron detection events that encode the crystalline atomic structure of materials under study. SNAPRed is an application that makes these datasets accessible to end users by orchestrating the process of data reduction while automatically managing the variable neutron instrumentation configuration. It supports arbitrary grouping and masking of individual detector pixels and includes custom-developed data compression approaches to accommodate the large volumes of data generated by the SNAP instrument.

Diffraction↗

The local ordering of polar solvents around crystalline carbon nitride nanosheets in solution

The crystalline graphitic carbon nitride, poly-triazine imide (PTI) is highly unusual among layered materials since it is spontaneously soluble in aprotic, polar solvents including dimethylformamide (DMF). The PTI material consists of layers of carbon nitride intercalated with LiBr. When dissolved, the resulting solutions consist of dissolved, luminescent single to multilayer nanosheets of around 60–125 nm in diameter and Li+ and Br- ions originating from the intercalating salt. To understand this unique solubility, the structure of these solutions has been investigated by high-energy X-ray and neutron diffraction. Although the diffraction patterns are dominated by inter-solvent correlations there are clear differences between the X-ray diffraction data of the PTI solution and the solvent in the 4–6 Å -1 range, with real space differences persisting to at least 10 Å. Structural modelling using both neutron and X-ray datasets as a constraint reveal the formation of distinct, dense solvation shells surrounding the nanoparticles with a layer of Br - close to the PTI-solvent interface. This solvent ordering provides a configuration that is energetically favourable underpinning thermodynamically driven PTI dissolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Neutron sub-micrometre tomography from scattering data

Neutrons are valuable probes for various material samples across many areas of research. Neutron imaging typically has a spatial resolution of larger than 20 µm, whereas neutron scattering is sensitive to smaller features but does not provide a real-space image of the sample. A computed-tomography technique is demonstrated that uses neutron-scattering data to generate an image of a periodic sample with a spatial resolution of ∼300 nm. The achieved resolution is over an order of magnitude smaller than the resolution of other forms of neutron tomography. This method consists of measuring neutron diffraction using a double-crystal diffractometer as a function of sample rotation and then using a phase-retrieval algorithm followed by tomographic reconstruction to generate a map of the sample's scattering-length density. Topological features found in the reconstructions are confirmed with scanning electron micrographs. This technique should be applicable to any sample that generates clear neutron-diffraction patterns, including nanofabricated samples, biological membranes and magnetic materials, such as skyrmion lattices.

nanoscience↗

Dynamics and Transport in Strongly-Anisotropic Quantum Magnets (Final Report)

This DOE Award has evolved from a set of projects centered on the thermal transport phenomena in quantum magnets to the broader effort in the theory of dynamical properties of complex magnets, with the focus on their enigmatic ground states, disorder-induced phenomena, and novel spectroscopic and transport effects in them. Most recent emphasis of the research under the umbrella of this Award has been on the rare-earth- and transition-metal-based strongly-anisotropic magnets, the effort that has utilized a significant experience of our group in the studies of excitations, transport, and disorder in these new materials. The studies performed in our group have advanced basic understanding of fundamental physical properties of a diverse group of materials and yielded predictions of new phenomena in them. The research under this Award has targeted the problems that are at the forefront of the modern condensed matter physics and has also addressed the need for the theoretical understanding of experiments. Our work has influenced experiments conducted at the national and international facilities and provided an impact on the DOE basic energy science missions and areas of thrust in new electronic materials, energy transport, neutron- and X-ray scattering science, and in nanoscale science.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Proceedings for the Workshop on Applied Nuclear Data Activities 2024

The Workshop for Applied Nuclear Data Activities (WANDA) is designed to increase communication among nuclear data (ND) users in multidisciplinary federal programs, ND producers, ND funders, and other ND experts. It also presents an opportunity to cross-pollinate ideas as well as introduce ND gaps identified by federal programs to ND experts and ND capabilities to the various federal ND users. WANDA 2024 included five technical sessions, three of which focused on Fusion Energy Sciences (FES)—FES Fusion Neutronics, FES Tritium Production, and FES Material Damage—and two stand-alone sessions—Isotopes and Targetry for Nuclear Data and Uncertainty Quantification. The FES sessions successfully brought new voices to the WANDA discussions, expanding the application space in which nuclear data are critical. FES programs need accurate nuclear data with realistic uncertainty quantification to properly estimate, for example, shielding, activation, tritium production, helium production, structural material integrity, and superconducting magnet operation. This includes a variety of projectile (neutrons, photons, charged particles) and target atoms. One of the action items common to all the FES sessions was a need to perform sensitivity studies to identify the prioritization of nuclear data needs. The Isotopes and Targetry session highlighted the many capabilities available to produce high-quality targets for nuclear data measurements, including 3D printing with spherical powders, combustion synthesis coupled with spin coating & electrospraying, inkjet printing, and isotopic doping. These new methods open doors for more accurate measurement, but it was also stressed that sample characterization following any method of fabrication is of the highest importance to accurately interpret nuclear data measurement results that used that sample. The Uncertainty Quantification (UQ) session was broken into two categories: nuclear data uncertainty quantification and the use of that uncertainty quantification. Thematic to the UQ session was the loss of information when going from nuclear data measurement, to evaluation, to evaluated file, and finally to neutron transport calculations. Current evaluated ND libraries typically only contain covariances, which assume that the probability distributions are Gaussian. Beyond being a simplified assumption for many evaluations, this can lead to negative values on many observables when attempting to sample the covariance. The covariance format, however, is very efficient in that a simple set of linear equations can transform uncertainty from parameters or cross sections to the application of interest. Focused collaboration is needed between nuclear data evaluators and nuclear data users to ensure that needs are being met.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗