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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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All sources NASA NTRS DOE OSTI

DOE OSTI2020

Making sense of vacancy correlations with single-crystal diffuse scattering data

Local ordering of atoms within a crystalline structure is increasingly recognized as essential to understanding the properties of a variety of interesting materials. This is shown by the success of pair distribution function (PDF) analysis of scattering data from powder samples to investigate departures from perfectly crystalline order (Billinge & Kanatzidis, 2004; Egami & Billinge, 2012). Diffuse scattering from single crystals can also be a powerful probe of local order, potentially providing key information that would be difficult to obtain from PDF methods; however, difficulties in both measurement and interpretation of data have too often restricted their use by a larger community. In this issue of IUCrJ, Rothet al.(2020) demonstrate how simple concepts can be applied to better understand single-crystal diffuse scattering from half-Heusler systems.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Tailoring composition and deformation modes at the microstructural level for next generation low-cost high-strength austenitic stainless steels

The objective of this project is to enable deliberate development of cost-effective, hydrogen resistant alloys by establishing detailed relationships specific to the effects of alloy composition, short-range order (SRO), and microsegregation in the presence of hydrogen on the transition between homogeneous deformation and localized plasticity in shear bands. In collaboration with the International Institute for Carbon-Neutral Energy Research, I2CNER, at Kyushu University in Japan, we conceptualized, designed, and manufactured four austenitic alloys that maintain corrosion resistance and ensure lower cost relative to baseline commercial alloys. The mechanical properties and deformation modes of the novel alloys (KU alloys) were assessed in the presence of hydrogen (H). Correlations between composition and performance revealed that two of the KU alloys are suitable replacements for 316 steel, while another is a viable replacement for 304 steel at room temperature. We found that, in the presence of other austenite stabilizing elements namely Mn and N, replacing Ni with Cu does not lead to martensite formation as has been previously reported.1–3 Furthermore, we found that the addition of Cu leads to an earlier onset of multiple slip resulting in an relative earlier onset of a higher work hardening rate (WHR). Greater understanding of the relationships between alloy composition and SRO required the development of a novel advanced electron diffraction methodology to characterize SRO in complex FCC alloys. This innovative approach, which combines fluctuation and correlation analyses of diffuse-scattering signals, successfully differentiated between SRO and long-range ordering (LRO). Further investigations into annealed austenitic stainless steels could provide insights into manipulating SRO and its effects on material properties. Atomistic simulations provided understanding of SRO behavior that was difficult to capture experimentally. This project created the first spin cluster expansion model that is able to capture and describe SRO effects in Fe-Ni-Cr FCC alloys, accounting for the non-negligible effects of magnetism. An automated computational workflow was established to provide reliable predictions of SRO in Fe-Ni-Cr austenitic alloys, both with and without the presence of H atoms. Analysis of the propensity for SRO in Fe-Ni-Cr alloys revealed that H tends to cluster with specific, well-defined SRO domains. The computational framework is general purpose and can be extended to realistic stainless steels across diverse composition ranges. With confidence that SRO is possible in austenitic stainless steels, we developed a discrete dislocation finite element code to understand the interaction of dislocations with SRO in the presence of H. By incorporating H effects on the dislocation emission and SRO stress field we show that the critical stress for the dislocation pileup to breakthrough the SRO domain decreases in the presence of H, which directly contributes localized deformation at the macroscale. Through the simulation of a uniaxial tension test, we demonstrated that H-induced weakening of SRO stress field and H-enhanced dislocation emission can lead to the onset of shear localization at lower macroscopic strains. As a whole, this project identified three novel alloys that show improvements in performance and cost efficiency for H-facing applications by studying correlations between alloy chemistry and deformation behavior. We also made significant advancements to experimental and computational methodologies necessary to study the chemistry and distribution of SRO across a range of alloys, which in turn allowed us to demonstrate how deformation mechanisms change due to the contributions of SRO in austenitic alloys in the presence of H. The combined advancements in fundamental understanding with novel alloy development in this project has increased the viability of next generation H-technologies for the broader public through accessible low-cost alloys and accelerated development towards future H-infrastructure.

08 HYDROGEN↗

DOE OSTI2023

Final-state interactions and spin structure in E 1 breakup of Li 11 in halo effective field theory

In this work, we calculate the E1 breakup of the 2n halo nucleus 11 Li in halo effective field theory (Halo EFT) at leading order. In Halo EFT, 11 Li is treated as a three-body system of a 9 Li core and two neutrons. We present a detailed investigation of final-state interactions (FSIs) in the neutron-neutron (nn) and neutron-core (nc) channels. We employ Møller operators to formulate an expansion scheme that satisfies the non-energy-weighted cluster sum rule and successively includes higher-order terms in the multiple-scattering series for the FSI. Computing the E1 strength up to third order in this scheme, we observe apparent convergence and good agreement with experiment. The neutron-neutron FSI is by far the most important contribution and largely determines the maximum value of the E1 distribution. However, inclusion of nc FSI does shift the peak position to slightly lower energies. Moreover, we investigate the sensitivity of the E1 response to the spin structure of the neutron- 9 Li interaction. We contrast results for an interaction that is the same in the spin-1 and spin-2 channels with one that is only operative in the spin-2 channel, and find that good agreement with experimental data is only obtained if the interaction is present in both spin channels. The latter case is shown to be equivalent to a calculation in which the spin of 9 Li is neglected.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Indexed improvements for real-time trotter evolution of a (1 + 1) field theory using NISQ quantum computers

Today's quantum computers offer the possibility of performing real-time calculations for quantum field theory scattering processes motivated by high energy physics. In order to follow the successful roadmap which has been established for the calculation of static properties at Euclidean time, it is crucial to develop new algorithmic methods to deal with the limitations of current noisy intermediate-scale quantum (NISQ) devices and to establish quantitative measures of the progress made with different devices. In this paper, we report recent progress in these directions. We show that nonlinear aspects of the trotter errors allow us to take much larger step then suggested by low-order analysis. This is crucial to reach physically relevant time scales with today's NISQ technology. We propose to use an index averaging absolute values of the difference between the accurately calculated trotter evolution of site occupations and their actual measurements on NISQ machines (G index) as a measure to compare results that have been obtained from different hardware platforms. Using the transverse Ising model in one spatial dimension with four sites we apply this metric across several hardware platforms. We study the results including readout mitigation and Richardson extrapolations and show that the mitigated measurements are very effective based on the analysis of the trotter step size modifications. Furthermore, we discuss how this advance in the trotter step size procedures can improve quantum computing physics scattering results and how this technical advance can be applied to other machines and noise mitigation methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Sub Coulomb barrier d+ 208 Pb scattering in the time-dependent basis function approach

We employ the non-perturbative time-dependent basis function (tBF) approach to study the scattering of the deuteron on 208 Pb below the Coulomb barrier. We obtain the bound and discretized scattering states of the projectile, which form the basis representation of the tBF approach, by diagonalizing a realistic Hamiltonian in a large harmonic oscillator basis. We find that the higher-order inelastic scattering effects are noticeable for sub barrier scatterings with the tBF method. We have successfully reproduced experimental sub Coulomb barrier elastic cross section ratios with the tBF approach by considering only the electric dipole (E1) component of the Coulomb interaction between the projectile and the target during scatterings. Here, we find that the correction of the polarization potential to the Rutherford trajectory is dominant in reproducing the data at very low bombarding energies, whereas the role of internal transitions of the deuteron projectile induced by the E1 interaction during the scattering becomes increasingly significant at higher bombarding energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Magnetic and quadrupole coupling emerging in NdB 4 with geometrically frustrated orthogonal antiferromagnetic dimer

Unusual successive order in NdB 4 with the frustrated Shastry-Sutherland lattice was investigated by means of inelastic neutron scattering. Here, we found that the pseudoquartet with |±5/2⟩ and |±7/2⟩ in the paramagnetic state splits into four levels in the magnetically ordered states. The observed spectra are in good agreement with the 𝑓-electron states obtained from the on-site Hamiltonian with the magnetic interaction ⟨𝐽 𝑥 ⟩ ⁢𝐽 𝑥 , the coupling of 𝐽 𝑥 with quadrupole 𝑂 𝑧⁢𝑥 , and the crystalline electric field potential. The 𝑓-electron states reproduce the temperature dependences of the in-plane moment 𝑚 ⊥ = ⟨𝐽 𝑥 ⟩, which is the primary order parameter, and a weakly induced 𝑚 𝑐 = ⟨𝐽 𝑧 ⟩ as the secondary order parameter. The magnetic-quadrupole coupling emerges and plays an essential role under the geometrical frustration, where the Heisenberg interactions are canceled out.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Simulation and Development of the Radial Time Projection Chamber For the Bonus12 Experiment in CLAS12

Knowledge of the structure of nucleons (i.e. protons and neutrons) is a central topic of interest to nuclear/particle physicists. Much more is known about the structure of the proton than the neutron due to the lack of high-density free neutron targets. The Barely Off-shell Nucleon Structure experiment (BONuS12) at Jefferson Lab (JLab) is a second generation experiment upgraded/optimized to advance our knowledge of the neutron's structure using the deep-inelastic scattering of electrons off deuterium. Typically, since deuterium is a nuclear target, corrections for off-shell and nuclear binding effects must be taken into account in order to extract results on the neutron. These corrections are model-dependent and therefore have limited our success in extracting neutron information using deuterium targets. In the BONuS12 experiment, 10.6 GeV electrons are scattered off of a deuterium target. By detecting the low momentum spectator proton at backward angles, the uncertainty due to final state interactions is minimized. The goal of the experiment is to measure the ratio of the neutron to proton structure functions ($F^n_2/F^p_2$) as the Bjroken scaling variable x approaches 1. The newly designed Radial Time Projection Chamber (RTPC) for BONuS12 detects the spectator proton in coincidence with the scattered electron, which is detected in the CEBAF Large Acceptance Spectrometer (CLAS12). This work presents the simulation and development of the new BONuS12 RTPC. The design, construction, and testing of the Drift-gas Monitoring Sysytem (DMS) for the BONuS12 experiment is also described. The results of the DMS operation as well as the first preliminary data from the BONuS12 experimental run are given. Because the BONuS12 data analysis depends on CLAS12 working effectively, an effort to verify the CLAS12 operation with the extraction of the inclusive deep inelastic cross section from the first experiment in CLAS12 (Run Group A) will be presented.

Dzbenski, Nathan↗

DOE OSTI2023

Development of an advanced ultrasonic phased array for the characterization of thick, reinforced concrete components (Final Scientific/Technical Report)

There are no nondestructive evaluation (NDE) tools capable of characterizing microscale damage throughout the thickness of concrete components, due to the multiphase, heterogeneous and multiscale nature of concrete. Ultrasound is only scattered by features at the same length scale, or smaller, than the wavelength of a wave’s dominant frequency. Successful imaging of microscale damage using ultrasound requires that the ultrasonic wavelength be on the order of a few millimeters (or smaller), yet the heterogeneous microstructure of concrete, with its fine and coarse aggregates, is on this same (and higher) micrometer/millimeter length scale, causing excessive ultrasonic wave scattering even in “good” concrete. The proposed solution applies non-collinear wave mixing to spatially image microscale damage, while still maintaining penetration through thick concrete components. This microscale imaging is possible by combining nonlinear wave mixing, with advanced phased array hardware and software to develop a breakthrough tool that will bring revolutionary changes in NDE of concrete infrastructure in terms of image resolution and depth of penetration. This work uses non-collinear wave mixing which exploits the physics that material nonlinearities such as microscale damage, cause interactions between two intersecting ultrasonic waves due to cross-mixing, which can lead to the generation of a third wave with a frequency and wave number of the sum or difference of the incident waves. The concrete material volume at this mixing point is characterized/imaged. This project delivered a single-sided nonlinear ultrasonic phased array imaging device, that can image microscale damage (microcracks of 100 micrometers) through a 0.5 m thick concrete component and assessed the commercial feasibility of such arrays for improved crack detection.

42 ENGINEERING↗

DOE OSTI2025

Femtosecond x-ray photon correlation spectroscopy enables direct observations of atomic-scale relaxations of glass forming liquids

Glass-forming liquids exhibit structural relaxation behaviors, reflecting underlying atomic rearrangements on a wide range of timescales and playing a crucial role in determining material properties. However, the relaxation processes on the atomic scale are not well-understood due to the experimental difficulties in directly characterizing the evolving correlations of atomic-scale order in disordered systems. Here, in this study, we harness the coherence and ultrashort pulse characteristics of an x-ray free electron laser to directly probe atomic-scale ultrafast relaxation dynamics in the model system Ge 15 Te 85 . We demonstrate an analysis strategy for determining the intermediate scattering function by extracting the contrast decay of summed scattering patterns from two rapidly successive, nearly identical femtosecond x-ray pulses generated by a split-delay system. The result indicates a full decorrelation of atomic-scale order on the sub-picosecond timescale, supporting the argument for a high-fluidity fragile state of liquid Ge 15 Te 85 above its dynamic crossover temperature. The demonstrated strategy opens an avenue for experimental studies of relaxation dynamics in liquids, glasses, and other highly disordered systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Nonmonotonic-potential description of polarization effects, fusion, and nuclear rainbows in elastic scattering of 6 Li + 12 C at 4.5–600 MeV

The experimental differential cross-section (CS) and analyzing power (AP) data of the 6 Li + 12 C elastic scattering over a wide laboratory energy scale (4.5MeV≤𝐸 lab ≤600MeV) are analyzed within the framework of the optical model (OPM) using nonmonotonic (NM) nucleus–nucleus potentials. The real part of the NM potentials is derived from the Pauli-embodied energy density-functional (EDF) formalism with the sudden approximation. The real part of the noncentral spin-orbit and tensor terms, as well as the imaginary parts, are treated phenomenologically. The effect of the radius of sensitivity on the CS and AP data is found to be more important at lower energies. The diffractive and refractive scattering with Airy structures in the whole angular region of the elastic scattering across the studied energy range is successfully described within the OPM using the NM 6 Li + 12 C potential. The near- and far-side (N and F) decomposition of the total elastic-scattering amplitudes has also been studied using our NM potentials. The evolution of the Airy minima in the angular distributions, coupled with the fitting of the AP data, provides an accurate description of Airy minima of different orders. The OPM calculations with the NM potentials describe exceptionally well the CS, vector analyzing power (VAP), and tensor analyzing power data at 𝐸 lab =9.0,19.24,20,30, and 50MeV. In agreement with our past successful descriptions of CS and the opposite signs of the VAP data for the 6 Li and 7 Li elastic scattering using NM potentials in OPM, the present results appear to provide a better fit, so far, than those obtained from the coupled-channels method. The fusion cross sections of 6 Li + 12 C have been predicted in the energy range (4.5MeV≤𝐸 lab ≤20MeV), fitting the experimental data well in the range 𝐸 lab =2.97–11.77MeV. The EDF potential without any energy dependence and renormalization is also found to describe satisfactorily the experimental CS and AP data at energies up to several hundreds of MeV.

6 ≤ A ≤ 19↗

DOE OSTI2020

Raman scattering from one and two magnons in magnetoelectric LiNiPO 4

Polarized Raman scattering in magnetoelectric LiNiPO 4 shows a sharp resonant peak at 37 cm -1 in the magnetically ordered phase, originating from a one-magnon excitation of Ni 2+ S = 1 localized moments at the zone center. Also, a broad component with maximum intensity at ~ 65 cm -1 is observed and successfully modeled in terms of light scattering from two-magnon excitations within the framework of the Fleury-Loudon theory using five relevant exchange parameters, providing an independent experimental confirmation of their values previously obtained with inelastic neutron scattering data in this material. An additional peak at 58 cm -1 , already reported in previous works, shows no detectable Zeeman splitting for magnetic fields up to 6 T along the crystallographic a and c directions, excluding one-magnon scattering as a possible assignment for this peak. The possible nature of this excitation is discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Perturbation theory and thermal transport in mass-disordered alloys: Insights from Green's function methods

Lowest-order quantum perturbation theory (Fermi's golden rule) for phonon-disorder scattering has been used to predict thermal conductivities in several semiconducting alloys with surprising success given its underlying hypothesis of weak and dilute disorder. In this paper, we explain how this is possible by focusing on the case of maximally mass-disordered Mg 2 Si 1-x Sn x . In this work, we use a Chebyshev polynomials Green's function method, which allows a full treatment of disorder on very large systems (tens of millions of atoms) to probe individual phonon linewidths and frequency-resolved thermal transport. We demonstrate that the success of perturbation theory originates from the specific form of mass disorder terms in the phonon Green's function and from the interplay between anharmonic and disorder scattering.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Lepton-Nucleus Scattering Measurements for Neutrino Interactions and Oscillations

Currently running and forthcoming precision neutrino oscillation experiments aim to unambiguously determine the neutrino mass ordering, the charge-parity violating phase in the lepton sector and the possible existence of physics Beyond the Standard Model. To have an understanding of all the effects necessary for the success of these experiments, lepton-nucleus interactions must be modeled in unprecedented detail. With this thesis, expertise in both neutrino and electron cross-section modeling and analysis was leveraged in order to make fundamental and critical improvements to our understanding of these interactions. The outlined work takes a significant step towards this high-precision measurement era with three complementary approaches. Cross sections are reported using neutrino data sets from the MicroBooNE liquid argon time projection chamber detector at Fermi National Laboratory, as well as electron scattering data from the CLAS detector at Thomas Jefferson National Laboratory. Furthermore, the modeling development of the commonly used GENIE event generator is presented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Lepton-Nucleus Scattering Measurements for Neutrino Interactions and Oscillations

Papadopoulou, Afroditi↗

DOE OSTI2024

Multimodal Approach Reveals the Symmetry-Breaking Pathway to the Broken Helix in EuIn 2 ⁢As 2

Understanding and manipulating emergent phases, which are themes at the forefront of quantum-materials research, rely on identifying their underlying symmetries. This general principle has been particularly prominent in materials with coupled electronic and magnetic degrees of freedom, in which magnetic order influences the electronic band structure and can lead to exotic topological effects. However, identifying symmetry of a magnetically ordered phase can pose a challenge, particularly in the presence of small domains. Here we introduce a multimodal approach for determining magnetic structures, which combines symmetry-sensitive optical probes, scattering, and group-theoretical analysis. We apply it to EuIn 2 ⁢As 2 , a material that has received attention as a candidate axion insulator. While first-principles calculations predict this state on the assumption of a simple collinear antiferromagnetic structure, subsequent neutron-scattering measurements reveal a much more intricate magnetic ground state characterized by two coexisting magnetic wave vectors reached by successive thermal phase transitions. The proposed high- and low-temperature phases are a spin helix and a state with interpenetrating helical and Néel antiferromagnetic order termed a “broken helix,” respectively. Employing a multimodal approach, we identify the magnetic structure associated with these two phases of EuIn 2 ⁢As 2 . We find that the higher-temperature phase is characterized by a variation of the magnetic moment amplitude from layer to layer, with the moment vanishing entirely in every third Eu layer. The lower-temperature structure is similar to the broken helix, with one important difference: Because of local strain, the relative orientation of the magnetic structure and the lattice is not fixed. Consequently, the symmetry required to protect the axion phase is not generically protected in EuIn 2 ⁢As 2 , but we show that it can be restored if the magnetic structure is tuned with uniaxial strain. Finally, we present a spin Hamiltonian that identifies the spin interactions that account for the complex magnetic order in EuIn 2 ⁢As 2 . Our work highlights the importance of a multimodal approach in determining the symmetry of complex order parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Identifying Topological Defects in Lamellar Phases through Contour Analysis of Complex Wave Fields

Lamellar phases frequently contain structural imperfections that significantly affect their behaviors and properties. Our previous research successfully reconstructed real-space configurations of defective lamellar phases from diffuse scattering patterns, indicating the presence of phase vortices as a potential method for identifying topological defects disrupting the smectic ordering. Here, this report presents a mathematical framework using regularized wave fields to represent defective lamellar structures in real space. Phase singularities, resulting from the interference of random waves and indicating lamellar order disruption, are identified through a contour integral. These wave fields, derived from coherent scattering in reciprocal space, were validated via computational benchmarks analyzing small-angle neutron scattering data from AOT surfactant solutions, facilitating further statistical analysis of the defects. Our study highlights the potential to extract meaningful information about topological defects in lyotropic phases by inversely analyzing experimentally measured two-point static correlations. Our method allows for detailed structural analysis of various lyotropic phases, both particulate and nonparticulate, in their quiescent states and facilitates quantitative investigation of defects’ role in phase transitions. By integrating small-angle scattering, deep learning, and vortex tangle analysis, our comprehensive approach shows promise in addressing complex challenges in the structural analysis of soft matter systems.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Fast and accurate machine learning prediction of phonon scattering rates and lattice thermal conductivity

Abstract Lattice thermal conductivity is important for many applications, but experimental measurements or first principles calculations including three-phonon and four-phonon scattering are expensive or even unaffordable. Machine learning approaches that can achieve similar accuracy have been a long-standing open question. Despite recent progress, machine learning models using structural information as descriptors fall short of experimental or first principles accuracy. This study presents a machine learning approach that predicts phonon scattering rates and thermal conductivity with experimental and first principles accuracy. The success of our approach is enabled by mitigating computational challenges associated with the high skewness of phonon scattering rates and their complex contributions to the total thermal resistance. Transfer learning between different orders of phonon scattering can further improve the model performance. Our surrogates offer up to two orders of magnitude acceleration compared to first principles calculations and would enable large-scale thermal transport informatics.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Improved constraints on hematite refractive index for estimating climatic effects of dust aerosols

Abstract Uncertainty in desert dust composition poses a big challenge to understanding Earth’s climate across different epochs. Of particular concern is hematite, an iron-oxide mineral dominating the solar absorption by dust particles, for which current estimates of absorption capacity vary by over two orders of magnitude. Here, we show that laboratory measurements of dust composition, absorption, and scattering provide valuable constraints on the absorption potential of hematite, substantially narrowing its range of plausible values. The success of this constraint is supported by results from an atmospheric transport model compared with station-based measurements. Additionally, we identify substantial bias in simulating hematite abundance in dust aerosols with current soil mineralogy descriptions, underscoring the necessity for improved data sources. Encouragingly, the next-generation imaging spectroscopy remote sensing data hold promise for capturing the spatial variability of hematite. These insights have implications for enhancing dust modeling, thus contributing to efforts in climate change mitigation and adaptation.

Environmental Sciences & Ecology↗