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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Advanced Modeling and Simulation Methods for Evaluation of Thermal Neutron Scattering Materials

With the rise of interest in thermal neutron scattering data for advanced reactor, criticality safety, and shielding applications, new experimental data are required for evaluation of new materials or for re-evaluation (or validations) of previously evaluated materials. New experimental data are evaluated in a three-step process: (1) computing the phonon characteristics, (2) computing the dynamic structure factor (DSF) from the data, and (3) using the experimental setup to simulate the experimental data. All three steps have challenges, ranging from the need for a sufficiently general material simulation code—a processing code that can compute the corresponding DSF—to having a detailed layout of the instrument/beamline/facility where the data were measured. Whereas phonon characteristics of materials can be computed using various methods (molecular dynamics, density functional theory, etc.), a high-fidelity computation of the DSF and the simulation of the experiment based on the DSF is vital to the accuracy of the evaluation. The latter two steps can be achieved by using the two corresponding code systems developed by instrument scientists at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory: (1) OCLIMAX, a program that calculates the dynamic structure factor from DFT and MD simulation results, and (2) MCViNE, a Monte Carlo neutron ray-tracing program designed to simulate neutron scattering experiments. Recently, polyethylene and yttrium hydride were measured at the Wide Angular-Range Chopper (ARCS) and SEQUOIA instrument stations of the SNS. These experiments are simulated using the density functional theory code, the Cambridge Serial Total Energy Package (CASTEP), to compute its phonon characteristics (eigenvalues/vectors and PDOS), which is then processed using OCLIMAX to yield the DSF, and finally the data at each instrument station are simulated by the MCViNE for comparison to the measured data for evaluation. For comparison to conventional evaluation methods, the scattering data processed from OCLIMAX are compared against those processed from the LEAPR module of NJOY, and the results from MCViNE simulations are compared against previously used simplified beamline models implemented in the Monte Carlo N-Particle (MCNP) code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Thermal neutron scattering measurements and modeling of yttrium-hydrides for high temperature moderator applications

In this work, thermal neutron scattering measurements of yttrium hydride from 5 to 1,200 K were conducted to determine the change in inelastic scattering as a function of temperature and to probe for anharmonic effects. Additionally, measurements on samples of YH x from x = 1.62 to 1.90 were done to determine the effects of varying hydrogen concentration on the inelastic spectra. Changes in temperature affected the inelastic spectra in unanticipated ways, indicating that there are anharmonic effects, whereas hydrogen concentration did not significantly affect the inelastic spectra. These measurements were compared against the ENDF/B-VIII.0 thermal scattering files of YH 2 , as well as new thermal scattering files created by using the stochastic temperature-dependent effective potential (s-TDEP). Both libraries were found to be in good agreement with the experimental data at lower temperatures. At higher temperatures, the s-TDEP method is better at predicting the experimentally observed softening of phonon modes in acoustic and optical regions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Metastable antiphase boundary ordering in CaFe 2 O 4

CaFe 2 O 4 is an $\textit{S}$ = 5/2 antiferromagnet exhibiting two magnetic orders that shows regions of coexistence at some temperatures. Using a Green’s function formalism, we model neutron scattering data of the spin wave excitations in this material, elucidating the microscopic spin Hamiltonian. In doing so, we suggest that the low-temperature A phase order (↑↑↓↓) finds its origins in the freezing of antiphase boundaries created by thermal fluctuations in a parent B phase order (↑↓↑↓). In this work, the low-temperature magnetic order observed in CaFe 2 O 4 is thus the result of a competition between the exchange coupling along $\textit{c}$, which favors the B phase, and the single-ion anisotropy, which stabilizes thermally generated antiphase boundaries, leading to static metastable A phase order at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Molar-Mass-Dependent Partitioning of Polyethylene in Nanopores of Model Catalyst Supports from Small-Angle Neutron Scattering

Heterogeneous catalysis offers opportunities to enhance valorization of plastic waste via chemical recycling through control of the upcycled product distributions. Minimizing low-value light hydrocarbons is desired; however, fundamental insights into how to control selectivity are lacking. Here we use contrast variation with small-angle neutron scattering (SANS), model perdeuterated polyethylenes (dPEs), and a model liquid hydrocracking product (tetradecane) to quantify polymer partitioning within mesoporous silica (SBA-15). Polyethylene concentration within the mesopores is increased relative to the bulk solution, and this partitioning increases as the temperature increases. However, this polyethylene partitioning is maximized when the radius of gyration of the polymer chains is comparable to the SBA-15 pore size (10 nm). An increased partitioning at higher temperatures is attributed to entropically driven adsorption of PE within the mesopores. There is no observed preferential partitioning of hexatriacontane (a model oligomer) within the mesopores at the temperatures examined. Furthermore, these results suggest that pore size could promote the selective partitioning of polymer species into the mesopores by size. For plastic upcycling, pore-size-dependent partitioning should increase the probability for the reaction of long polymers over oligomeric and small-molecule polyolefin depolymerization products.

Adsorption↗
DOE OSTI2026

6⁢𝐻-perovskite dimer lattice with antiferromagnetic interactions: Ba 3⁢ Zn 1−𝑥⁢ Ca 𝑥 ⁢Ru 2 ⁢O 9

Here, we investigate the magnetic behavior of the 6⁢𝐻-perovskite dimer lattice Ba 3 ⁢Zn 1−𝑥 ⁢Ca 𝑥 ⁢Ru 2 ⁢O 9 using analytical theory, density functional theory, inelastic neutron scattering, and modeling of historical magnetization and neutron-scattering data. A dimer mean-field theory built upon classical Luttinger–Tisza analysis generates a phase diagram revealing a transition from a nonmagnetic singlet to a finite-moment ground state as interdimer couplings increase. A (generalized) linear spin-wave theory captures multiplet mixing, excitation gap closing, and fluctuation-induced moment suppression. Density-functional-theory calculations on selected compounds, together with neutron spectroscopy of dilute Ba 3 ⁢Zn⁢(Ru 1−𝑥 ⁢Sb 𝑥 ) 2 ⁢O 9 , confirm the exchange hierarchy, enabling quantification of previously published experiments within this framework. Our results identify three mechanisms for magnetic moment suppression—quantum fluctuations, ligand hybridization, and nonmagnetic-singlet/magnetic-multiplet mixing.

Pajerowski, Daniel M. [Oak Ridge National Laborato↗
DOE OSTI2022

Towards understanding the magnetic properties of the breathing pyrochlore compound Ba3Yb2Zn5O11through single-crystal studies

Abstract Ba 3 Yb 2 Zn 5 O 11 is exceptional among breathing pyrochlore compounds for being in the nearly-decoupled limit where inter-tetrahedron interactions are weak, hosting isolated clusters or molecular magnet-like tetrahedra of magnetic ytterbium (Yb 3+ ) ions. In this work, we present the study carried out on single-crystal samples of the breathing pyrochlore Ba 3 Yb 2 Zn 5 O 11 , using a variety of magnetometry and neutron scattering techniques along with theoretical modeling. We employ inelastic neutron scattering to investigate the magnetic dynamics as a function of applied field (with respect to both magnitude and direction) down to a temperature of 70 mK, where inelastic scattering reveals dispersionless bands of excitations as found in earlier powder sample studies, in good agreement with a single-tetrahedron model. However, diffuse neutron scattering at zero field and dc-susceptibility at finite field exhibit features suggesting the presence of excitations at low-energy that are not captured by the single tetrahedron model. Analysis of the local structure down to 2 K via pair distribution function analysis finds no evidence of structural disorder. We conclude that effects beyond the single tetrahedron model are important in describing the low-energy, low-temperature physics of Ba 3 Yb 2 Zn 5 O 11 , but their nature remains undetermined.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Forward modeling approach to nuclear reaction cross sections: Applications in neutron inelastic scattering

The development of nuclear reaction models for the production of evaluated nuclear data has traditionally been performed by comparing measured cross sections with predictions from reaction model codes whose physical input parameters are adjusted to obtain the best agreement between measured and modeled results. To more directly probe reaction model inputs, this work introduces a forward modeling approach to experimental reaction cross-section determination, where the most important physical input parameters to reaction model calculations are obtained via 𝜒 2 minimization between measured and calculated observables. This was demonstrated using data collected by the Gamma Energy Neutron Energy Spectrometer for Inelastic Scattering (GENESIS) at the 88-inch cyclotron at Lawrence Berkeley National Laboratory, a detection array consisting of organic liquid scintillators and high-purity germanium (HPGe) detectors. Using a broad-spectrum neutron beam and a 99.98%-enriched 56 Fe target, GENESIS was used to perform a simultaneous measurement of 56 Fe 𝛾-ray production cross sections and secondary neutron energy and angle distributions. The results of the forward modeling approach to the determination of energy-differential 𝛾-ray production cross sections for the yrast 4 + → 2 + and 6 + → 4 + transitions, as well as eight other off-yrast transitions, were compared against those obtained using conventional techniques, and the results are in good agreement. In addition to discrete 𝛾-ray yield total scattered neutron energy-angular distributions as a function of incident neutron energy were also obtained using forward modeling and found to agree with evaluated data, with the exception of elastic scattering at small angles. The fitted reaction model parameters obtained through forward modeling were also used to calculate the cross section for the unobserved (𝑛, 2⁢𝑛) reaction; excellent agreement with the current evaluation was obtained, providing a validation of the predictive capabilities of the forward model approach. This work bridges the gap between nuclear data experiment and evaluation by providing a new means for extracting inelastic neutron-scattering cross sections and neutron-induced 𝛾-ray production data while directly probing reaction model physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Size and shape fluctuations of ultrasoft colloids

An ultrasoft colloidal particle fluctuates due to its flexibility. Such fluctuation is essential for colloidal structure and dynamics, but is challenging to quantify experimentally. We use dendrimers as a model system to study the fluctuation of ultrasoft colloids. By considering the dynamic polydispersity in the small-angle neutron scattering (SANS) model and introducing the fluctuation of invasive water into the contrast in SANS, we reveal the fluctuating amplitudes of the size and shape of the dendrimer of generation 6 at finite concentrations. The size fluctuation is suppressed while the shape fluctuation increases as the weight fraction of dendrimers passes 11%. With neutron spin echo data, we suggest that such a crossover originates from the competition between the inter- and intraparticle dynamics. Further investigation on lower-generation samples shows a contrary result, which suggests a structural basis for these dynamic phenomena.

42 ENGINEERING↗
DOE OSTI2021

Study of Anharmonicity in Zirconium Hydrides Using Inelastic Neutron Scattering and Ab-Initio Computer Modeling

The anharmonic phonon behavior in zirconium hydrides and deuterides, including ϵ-ZrH 2 , γ-ZrH, and γ-ZrD, has been investigated from aspects of inelastic neutron scattering (INS) and lattice dynamics calculations within the framework of density functional theory (DFT). The harmonic model failed to reproduce the spectral features observed in the experimental data, indicating the existence of anharmonicity in those materials and the necessity of further explanations. Here, we present a detailed study on the anharmonicity in zirconium hydrides/deuterides by exploring the 2D potential energy surface of hydrogen/deuterium atoms and solving the corresponding 2D single-particle Schrödinger equation to obtain the eigenfrequencies, which are then convoluted with the instrument resolution. The convoluted INS spectra qualitatively describe the anharmonic peaks in the experimental INS spectra and demonstrate that the anharmonicity originates from the deviations of hydrogen potentials from quadratic behavior in certain directions; the effects are apparent for the higher-order excited vibrational states, but small for the ground and first excited states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Three-dimensional structure of hybrid magnetic skyrmions determined by neutron scattering

Magnetic skyrmions are topologically protected chiral spin textures which present opportunities for next-generation magnetic data storage and logic information technologies. The topology of these structures originates in the geometric configuration of the magnetic spins, more generally described as the structure. While the skyrmion structure is most often depicted using a two-dimensional projection of the three-dimensional (3D) structure, recent works have emphasized the role of all three dimensions in determining the topology and their response to external stimuli. Here, grazing-incidence small-angle neutron scattering and polarized neutron reflectometry are used to determine the 3D structure of hybrid skyrmions. The structure of the hybrid skyrmions, which includes a combination of Néel-like and Bloch-like components along their length, is expected to significantly contribute to their notable stability, which includes ambient conditions. To interpret the neutron scattering data, micromagnetic simulations of the hybrid skyrmions were performed, and the corresponding diffraction patterns were determined using a Born approximation transformation. The converged magnetic profile reveals the magnetic structure along with the skyrmion depth profile, including the thickness of the Bloch and Néel segments and the diameter of the core.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Cooperative spin coupling in PrFeO3

A transition from crystal-field to spin wave excitations has been experimentally observed in PrFeO3 using inelastic neutron scattering. Theoretical modeling with density functional theory and the mean field random phase approximation successfully reproduces the experimental observations and allows extraction of the values for the various exchange interactions. The study reveals that the strong coupling between the two magnetic sublattices of Pr and Fe is the fundamental mechanism underlying the low-temperature Pr magnetism. This coupling, analogous to the Dicke cooperative interaction between atoms and photons, polarizes the Pr moments, enhances the Pr-Pr interactions, and contributes to the formation of a quasidoublet, leading to the transition from single-particle to collective excitations within the Pr sublattice. Furthermore, this coupling induces spin reorientation on the Fe sublattice. The manipulation of magnetic moments via spin waves is achievable through the coupling between different magnetic sublattices in a bulk material containing multiple magnetic ions.

Garlea, Vasile [ORNL] (ORCID:0000000253227271)↗
DOE OSTI2025

Remarks on the thesis of Aitor Bengoechea Fernández: Generalization of Doppler effect processing using S(α,β) thermal diffusion laws

The thesis titled “Generalization of Doppler effect processing using S(α,β) thermal diffusion laws” addresses a critical gap in the modeling of neutron scattering phenomena in nuclear materials, particularly where crystal lattice effects intersect with low-energy resonances. Conducted within the Doctoral School ED 352 at Aix-Marseille Université and hosted at CEA Cadarache, the research presents a theoretical and numerical framework for extending the applicability of Thermal Scattering Laws (TSLs) using higher-order correlation functions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

The Terahertz Dynamics of an Aqueous Nanoparticle Suspension: An Inelastic X-ray Scattering Study

We used the high-resolution Inelastic X-ray Scattering beamline of the Advanced Photon Source at Argonne National Laboratory to measure the terahertz spectrum of pure water and a dilute aqueous suspension of 15 nm diameter spherical Au nanoparticles (Au-NPs). We observe that, despite their sparse volume concentration of about 0.5%, the immersed NPs strongly influence the collective molecular dynamics of the hosting liquid. We investigate this effect through a Bayesian inference analysis of the spectral lineshape, which elucidates how terahertz transport properties of water change upon Au-NP immersion. In particular, we observe a nearly complete disappearance of the longitudinal acoustic mode and a mildly decreased ability to support shear wave propagation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Biomembrane Structure and Material Properties Studied With Neutron Scattering

Cell membranes and their associated structures are dynamical supramolecular structures where different physiological processes take place. Detailed knowledge of their static and dynamic structures is therefore needed, to better understand membrane biology. The structure–function relationship is a basic tenet in biology and has been pursued using a range of different experimental approaches. In this review, we will discuss one approach, namely the use of neutron scattering techniques as applied, primarily, to model membrane systems composed of lipid bilayers. An advantage of neutron scattering, compared to other scattering techniques, is the differential sensitivity of neutrons to isotopes of hydrogen and, as a result, the relative ease of altering sample contrast by substituting protium for deuterium. This property makes neutrons an ideal probe for the study of hydrogen-rich materials, such as biomembranes. In this review article, we describe isotopic labeling studies of model and viable membranes, and discuss novel applications of neutron contrast variation in order to gain unique insights into the structure, dynamics, and molecular interactions of biological membranes. We specifically focus on how small-angle neutron scattering data is modeled using different contrast data and molecular dynamics simulations. We also briefly discuss neutron reflectometry and present a few recent advances that have taken place in neutron spin echo spectroscopy studies and the unique membrane mechanical data that can be derived from them, primarily due to new models used to fit the data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Determination of Molecular Structure and Dynamics of Molten Salts by Advanced Neutron and X-ray Scattering Measurements and Computer Modeling

The design and development of fully functional Molten-Salt Reactors (MSR) require detailed knowledge of the molten salt properties in order to understand and predict the salt’s behavior. Fundamental properties of interest include molecular structure, speciation, and dynamics (such as diffusion coefficients) of salt components and dissolved corrosion and fission products. Computer modeling is necessary to predict changes in physical and chemical properties due to irradiation, burning of dissolved fuel, and corrosion. The modeling requires experimental data, and advanced neutron and x-ray scattering and spectroscopy provide the most reliable and direct determination of the structure (Pair-Distribution Functions, PDF), and dynamics of ions in the melt. This project dealt with both fluoride and chloride salts. The PDFs have been measured by a combination of neutron and x-ray diffraction. We utilized the techniques of isotope substitutions, a very powerful tool available for neutron-scattering, to extract the details of the liquid structure. Although similar measurements have been done before, modern advanced neutron and x-ray-scattering techniques allow collecting the data at much higher resolution and in a wider range of temperatures. Importantly, we were among the first to study fluoride salts by neutron scattering. The importance of impurities and their effects on salt properties have become apparent recently and so new methods of salt purification were developed. We took advantage of these developments to produce reliable data, which have been used for computer simulations of both clean salts and those with added fission and corrosion products most relevant for MSRs. Ab initio molecular dynamics simulations have been performed to understand the multi-component liquid solution, in particular solubility of impurities and thermodynamic interactions in relation to the ionic-cluster structure of the fluid. We applied machine learning to regress from the simulation and experimental data in order to develop a fast-acting model that can handle molten salt with an arbitrary (≥ 10) number of chemical elements and be able to predict chemical potential as a function of composition and temperature. This project resulted in a number of experimental and computer-simulation publications, a patent application, and numerous conference presentations (American Physical Society, American Chemical Society, and The Electrochemical Society among others). Multiple students and postdocs participated and collaborated on aspects of this project. This project seeded new collaborations between MIT and other institutions, such as the University of Massachusetts Lowell, the University of Illinois Urbana-Champaign, the University of California Berkeley, and Oak Ridge and Los Alamos National Labs. As such, this project has had a broad and lasting impact beyond its original scientific scope.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Building Neutron Scattering Infrastructure in Louisiana for Advanced Materials (Final Report)

The main objective of the Louisiana Consortium for Neutron Scattering (LaCNS) is to build a major neutron scattering infrastructure capable of treating both soft and hard materials. The goal is to create a sustainable effort having the quality, breadth, and depth necessary to produce competitive proposals including collaborative and center type proposals. Our scientific aim is to understand the role of coupling in emergent complex materials and its impact on the structure/property relationship and to explore how to tune the key couplings to guide the design of materials with the desired properties. This naturally includes building a base of users of the Spallation Neutron Source (SNS) and the High Flux Isotope Reactor (HFIR) in Louisiana; to train highly talented graduate and post-doctoral students in synthesis, neutron scattering, and simulation and modeling techniques, thereby helping to produce the next generation of scientist who use neutron scattering techniques as a crucial part of their research. The goal of our hard matter program is to understand the interplay between spin, charge, orbital, and lattice degrees of freedom in carefully selected complex materials. We have made considerable progress on number of complex systems including the oxide Sr3(Ru1-xMnx)2O7 where short-range magnetic ordering with anisotropic spin texture is initiated at the metal-insulator transition that clearly indicates a strong spin-charge coupling. Another critical area is in quantum materials. For example, in the topological semimetal BaMnSb2, we found a 3D canted antiferromagnetic Weyl semimetal with a 2D electronic structure and a nontrivial Berry phase. In addition, in the hexagonal chiral Mn1/3NbS2 system, we found soliton/soliton and soliton/antisoliton domain walls where the application of small fields or small currents can be used to control nanoscopic magnetic domains where the control of domain walls is crucially important for information storage. In addition, chemical transformation investigations were performed on the VISION instrument at Spallation Neutron Source (SNS). The soft matter effort was focused on understanding the role of non-covalent interactions on the structure and dynamics of fluid-based soft matter. One key focus was on sequence-defined (SD) amphiphilic peptoid polymers that allow encoding of molecular interactions and thereby systematic investigations of how charge directs the solution self-assembly of amphiphilic polymers in water. Another important area was on the dynamics of lipids self-assembled into membranes for exploring the permeability and mechanical using both neutron spin echo (NSE) spectroscopy and quasielastic neutron scattering (QENS) to distinguished between viscoelasticity and permeability at the molecular scale. Overall, the LaCNS project was quite successful, generating 145 publications and 245 presentations. Our graduate and post-doctoral students were well trained resulting in positions in national laboratories (Oak Ridge National Laboratory (ORNL), Argonne National Laboratory and Los Alamos National Laboratory), major research universities, and industry. We also developed a uniaxial pressure cell along with ORNL for SNS. A critical goal of this project was to establish a foundation for competing nationally in federally funded research programs. To this end, we were quite successful in generating over twenty-two federally and non-federally funded grants including awards from NSF, DOE, and DOD, and two early career awards. Equally important, we were able to secure a key major piece of instrumentation via a large ARO grant for a state-of-the-art electron microscope.

36 MATERIALS SCIENCE↗