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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Theoretical tools for neutrino scattering: interplay between lattice QCD, EFTs, nuclear physics, phenomenology, and neutrino event generators

Maximizing the discovery potential of increasingly precise neutrino experiments will require an improved theoretical understanding of neutrino-nucleus cross sections over a wide range of energies. Low-energy interactions are needed to reconstruct the energies of astrophysical neutrinos from supernovae bursts and search for new physics using increasingly precise measurement of coherent elastic neutrino scattering. Higher-energy interactions involve a variety of reaction mechanisms including quasi-elastic scattering, resonance production, and deep inelastic scattering that must all be included to reliably predict cross sections for energies relevant to DUNE and other accelerator neutrino experiments. This white paper discusses the theoretical status, challenges, required resources, and path forward for achieving precise predictions of neutrino-nucleus scattering and emphasizes the need for a coordinated theoretical effort involved lattice QCD, nuclear effective theories, phenomenological models of the transition region, and event generators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Building a DFT+U machine learning interatomic potential for uranium dioxide

Despite uranium dioxide (UO 2 ) being a widely used nuclear fuel, fuel performance models rely extensively on empirical correlations of material behavior, leveraging the historical operating experience of UO 2 . Mechanistic models that consider an atomistic understanding of the processes governing fuel performance (such as fission gas release and creep) will enable a better description of fuel behavior under non-prototypical conditions such as in new reactor concepts or for modified UO 2 fuel compositions. To this end, molecular dynamics simulation is a powerful tool for rapidly predicting physical properties of proposed fuel candidates. However, the reliability of these simulations depends largely on the accuracy of the atomic forces. Traditionally, these forces are computed using either a classical force field (FF) or density functional theory (DFT). While DFT is relatively accurate, the computational cost is burdensome, especially for f-electron elements, such as actinides. By contrast, classical FFs are computationally efficient but are less accurate. For these reasons, we report a new accurate machine learning interatomic potential (MLIP) for UO 2 that provides high-fidelity reproduction of DFT forces at a similar low cost to classical FFs. We employ an active learning approach that autonomously augments the DFT training data set to iteratively refine the MLIP. To further improve the quality of our predictions, we utilize transfer learning to retrain our MLIP to higher-accuracy DFT+U data. We validate our MLIPs by comparing predicted physical properties (e.g., thermal expansion and elastic properties) with those from existing classical FFs and DFT/DFT+U calculations, as well as with experimental data when available.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Geometric compatibility measure m' for twin transmission: A predictor or descriptor?

In this work, the geometric compatibility factor m' is critically analyzed to assess whether it can be used to interpret/predict twin transmission (TT) across grain boundaries (GBs). This geometric measure is widely used to relate the likelihood of TT to the misalignment of both the shear and plane-normal directions within a twin set (i.e., incoming and outgoing twin). Here, using a large set of electron back scattering diffraction (EBSD) data, a detailed statistical analysis of twin-GB interactions is performed for {${1\bar{01}}2$} tensile twins in hexagonal close-packed (HCP) metals Mg, Zr, and Ti at different strain levels. In addition, a full-field crystal plasticity model is employed to quantify the role of local stresses and the applicability of m' as a criterion for the TT process. This combined study addresses the following three main questions: (i) What is the fidelity of m' in describing experimentally observed TTs? (ii) Can m' be used as a metric to predict/anticipate TT? (iii) Does m' naturally capture local stress effects? As a descriptor, m' cannot rationalize ~25% of TT events observed in Mg or more than 50% of TT events in Zr and Ti. As a predictor, the m'-measure does not predict TT events in over ~50% of twin-GB interactions analyzed. Further, the applicability of m' to describe and predict TT events decreases with an increase in elastic anisotropy, plastic anisotropy, and macroscopic strain levels. Finally, the twinning simulations reveal that m' does not capture the key effects of local stresses on variant selection upon twin transmission. The local stress induced by the twinning shear transformation plays a dominant role in driving the TT process compared to the geometric alignment of the constituting twins, i.e., m'.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Three-dimensional phase evolution and stress-induced non-uniform Li intercalation behavior in lithium iron phosphate

A lithium iron phosphate (LiFePO 4 ) olivine cathode displays rich phase transition behavior during charging/discharging. Despite extensive studies, the evolution of the LiFePO 4 /FePO 4 two-phase coexistence structure and the underlying mechanism are still a point of debate due to the intricate and often disparate phase morphologies observed. Here we apply phase-field simulations to provide detailed insights into the three-dimensional phase evolution process in LiFePO 4 upon delithiation under a large driving force. The simulation reveals that the coherency stress arising from the LiFePO 4 /FePO 4 lattice mismatch destabilizes the initially flat delithiation front and induces filamentary growth of the FePO 4 phase along [010], which is in excellent agreement with a recent operando X-ray imaging study. The combined simulation and experimental results provide the first illustration of the phenomenon of stress-induced instability of the lithium (de)intercalation front in battery electrode compounds. We show that this phenomenon is facilitated by the surface mode of coherent spinodal decomposition in LiFePO 4 and influenced by the anisotropies of misfit strain, elasticity and lithium diffusion. It is detrimental to battery performance and life by causing stress concentration and reducing the lithium (de)intercalation kinetics and thus should be mitigated.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Optimizing energetic light dark matter searches in dark matter and neutrino experiments

Neutrino and dark matter experiments with large-volume ($ \underset{\sim }{>} $,2 1 ton) detectors can provide excellent sensitivity to signals induced by energetic light dark matter coming from the present universe. Taking boosted dark matter as a concrete example of energetic light dark matter, we scrutinize two representative search channels, electron scattering and proton scattering including deep inelastic scattering processes, in the context of elastic and inelastic boosted dark matter, in a completely detector-independent manner. In this work, a dark gauge boson is adopted as the particle to mediate the interactions between the Standard Model particles and boosted dark matter. We find that the signal sensitivity of the two channels highly depends on the (mass-)parameter region to probe, so search strategies and channels should be designed sensibly especially at the earlier stage of experiments. In particular, the contribution from the boosted-dark-matter-initiated deep inelastic scattering can be subleading (important) compared to the quasi-elastic proton scattering, if the mass of the mediator is below (above) $ \mathcal{O} $(GeV). We demonstrate how to practically perform searches and relevant analyses, employing example detectors such as DarkSide-20k, DUNE, Hyper-Kamiokande, and DeepCore, with their respective detector specifications taken into consideration. For other potential detectors we provide a summary table, collecting relevant information, from which similar studies can be fulfilled readily.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Mechanical response and microstructure evolution from multiaxial stress relaxation in textured zircaloy nuclear cladding

Modern energy markets provide motivation for nuclear reactors to increase operational flexibility and load following capacity of existing reactor designs. The operational power changes result in fuel pellet expansion and contraction resulting in pellet-cladding mechanical interaction (PCMI) and high cladding stresses that are strongly related to stressed corrosion cracking (SCC) which can lead to fuel rod failure. This work aims to quantify the stress fields in cladding with a focus on multiaxial stress relaxation response from an imposed strain and the resulting microstructure changes in textured zircaloy claddings. Stress relaxation tests resulting in multiaxial stress fields are performed to measure the material response of Zircaloy-4 nuclear cladding. Multiple experiments using samples from the same piece of cladding are performed so samples with the same processing history may be removed at strategic points throughout mechanical testing for microstructure characterization. The microstructure evolution is analyzed with mechanical response to evaluate the static recovery impact on crystallographic texture and grain morphology. Experiments are performed at Idaho National Laboratory using an experimental device capable of applying internal pressure and independent axial load to commercial nuclear cladding at elevated temperatures with stress- or strain-controlled experimental capability. X-ray diffraction and electron backscatter diffraction are used for microstructure analysis. Rheological models are used to visualize the multiaxial stress-strain relationships and isolate elastic, plastic, and viscoplastic material properties for analysis.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2008

Elastic Distribution of Microshutters, Measurements Obtainable on James Web Space Telescope

Spectrographic astronomy measurements in the near-infrared region will be done by functional two-dimensional microshutter arrays that are being fabricated at the NASA Goddard Space Flight Center for the James Webb Space Telescope (JWST). These micro-shutter arrays will represent the first mission-critical MEMS devices to be flown in space. JWST will use microshutter arrays to select focal plane object. 2-D programmable aperture masks of more than 200,000 elements select such space object. The use of silicon wafer material promises high efficiency and high contrast. Microshutter operation temperature is around 35K. Microshutter arrays are fabricated as close-packed silicon nitride membranes with a unit cell size of 105 x 204 micrometers. A layer of magnetic material is deposited onto each shutter. Individual shutters are equipped with a torsion flexure. Reactive ion etching (RIE) releases the shutters so they can open up to 90 degrees using the torsion flexure. Shutter rotation is initiated into a silicon support structure via an external magnetic field. Two electrically independent aluminum electrodes are deposited, one onto each shutter and another onto the support structure side-wall, permitting electrostatic latching and 2-D addressing to hold specific shutters open via external electronics.

Kletetschka, Gunther↗
DOE OSTI2020

Using Deep Learning Techniques to Search for the MiniBooNE Low Energy Excess in MicroBooNE with > 3$\sigma$ Sensitivity

This thesis describes an analysis developed for the MicroBooNE experiment to investigate an anomalous excess of electron-like events observed in the MiniBooNE detector. The hypothesis investigated here is that the MiniBooNE anomaly represents appearance of electron neutrinos. Using an amalgam of novel Deep Learning and standard algorithmic techniques this analysis reconstructs and identifies a highly pure sample of charged current quasi-elastic muon neutrino and electron neutrino interactions. This thesis describes the steps in the analysis chain and provides data-to-simulation comparisons for each step that establish confidence in the final prediction. When interpreted in the context of a $\nu e$ appearance like model, this analysis predicts a 3.2$\sigma$ sensitivity to exclude a standard model fluctuation which would appear as a MiniBooNE like anomaly using $7\times10^{20}$ protons on target of MicroBooNE Data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1994

Estimating lithospheric properties at Atla Regio, Venus

Magellan spehrical harmonic gravity and topography models are used to estimate lithospheric properties at Alta Regio, Venus, a proposed hotspot with dynamic support from mantle plume(s). Global spherical harmonic and local representations of the gravity field share common properties in the Atla region interms of their spectral behavior over a wavelength band from approximately 2100 to approximately 700 km. The estimated free-air admittance spectrum displays a rather featureless long-wavelength portion followed by a sharp rise at wavelengths shorter than about 1000 km. This sharp rise requires significant flexural support of short-wavelength structures. The Bouguer coherence also displays a sharp drop in this wavelength band, indicating a finite flexural rigidity of the lithosphere. A simple model for lithospheric loading from above and below is introduced (D. W. Forsyth, 1985) with four parameters: f, the ratio of bottom loading to top loading; z(sub m), crustal thickness; z(sub l) depth to bottom loading source; and T(sub e) elastic lithosphere thickness. A dual-mode compensation model is introduced in which the shorter wavelengths (lambda approximately less than 1000 km) might be explained best by a predominance of top loading by the large shield volcanoes Maat Mons, Ozza Mons, and Sapas Mons, and the longer wavelengths (lambda approximately greater than 1500 km) might be explained best by a deep depth of compensation, possibly representing bottom loading by a dynamic source. A Monte Carlo inversion technique is introduced to thoroughly search out the four-space of the model parameters and to examine parameter correlation in the solutions. Venus either is a considerabe deficient in heat sources relative to Earth, or the thermal lithosphere is overthickened in response to an earlier episode of significant heat loss from the planet.

Phillips, Roger J.↗
DOE OSTI2024

Distinguishing Charged Lepton Flavor Violation Scenarios with Inelastic 𝜇 → 𝑒 Conversion

The Mu2e and COMET experiments are expected to improve existing limits on charged lepton flavor violation (CLFV) by roughly 4 orders of magnitude. 𝜇 → 𝑒 conversion experiments are typically optimized for electrons produced without nuclear excitation, as this maximizes the electron energy and minimizes backgrounds from the free decay of the muon. Here we argue that Mu2e and COMET will be able to extract additional constraints on CLFV from inelastic 𝜇 → 𝑒 conversion, given the 27 Al target they have chosen and backgrounds they anticipate. We describe CLFV scenarios in which inelastic CLFV can induce measurable distortions in the near-endpoint spectrum of conversion electrons, including cases where certain contributing operators cannot be probed in elastic 𝜇 → 𝑒 conversion. We extend the nonrelativistic EFT treatment of elastic 𝜇 → 𝑒 conversion to include the new nuclear operators needed for the inelastic process, evaluate the associated nuclear response functions, and describe several new-physics scenarios where the inelastic process can provide additional information on CLFV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Unavoidable multilevel biaxial symmetry breaking in chiral hybrid liquid crystals

Chiral nematic or cholesteric liquid crystals (LCs) are fluid mesophases with long-ranged orientational order featuring a quasilayered periodicity imparted by a helical director configuration but lacking long-range positional order. Doping molecular cholesteric LCs with strongly anisotropic uniaxial colloidal particles adds another level of complexity because of the interplay between weak surface-anchoring boundary conditions and bulk-based elastic distortions near the particle-LC interface. Using cylindrical colloidal disks and rods with different geometric shapes and surface conditions, we demonstrate that these colloidal inclusions generically exhibit biaxial orientational probability distributions which may impart anomalously strong local biaxiality onto the hybrid cholesteric LC structure. Unlike nonchiral hybrid molecular-colloidal LCs, where biaxial order emerges only at critical colloid volume fractions exceeding some uniaxial-biaxial transition value, the orientational probability of the colloidal inclusions immersed in chiral nematic hosts is unambiguously biaxial even at infinite dilution. We demonstrate that the colloids induce local biaxial perturbations within the molecular orientational order of the LC host medium which strongly enhances the weak but native biaxial order of chiral nematic LC induced by the chiral symmetry breaking of the director field. With the help of analytical modeling and computer simulations based on the Landau–de Gennes free energy of the host LC around the colloids, we rationalize the observed multilevel biaxial order and conclude that it is not only unavoidable but also strongly enhanced compared to both achiral hybrid LCs and purely molecular cholesteric LCs.

biaxial liquid crystals↗
NASA NTRS2001

Finite Element Methods for real-time Haptic Feedback of Soft-Tissue Models in Virtual Reality Simulators

We have applied the linear elastic finite element method to compute haptic force feedback and domain deformations of soft tissue models for use in virtual reality simulators. Our results show that, for virtual object models of high-resolution 3D data (>10,000 nodes), haptic real time computations (>500 Hz) are not currently possible using traditional methods. Current research efforts are focused in the following areas: 1) efficient implementation of fully adaptive multi-resolution methods and 2) multi-resolution methods with specialized basis functions to capture the singularity at the haptic interface (point loading). To achieve real time computations, we propose parallel processing of a Jacobi preconditioned conjugate gradient method applied to a reduced system of equations resulting from surface domain decomposition. This can effectively be achieved using reconfigurable computing systems such as field programmable gate arrays (FPGA), thereby providing a flexible solution that allows for new FPGA implementations as improved algorithms become available. The resulting soft tissue simulation system would meet NASA Virtual Glovebox requirements and, at the same time, provide a generalized simulation engine for any immersive environment application, such as biomedical/surgical procedures or interactive scientific applications.

Frank, Andreas O.↗
NASA NTRS2007

Models of Active Glacial Isostasy Roofing Warm Subduction: Case of the South Patagonian Ice Field

Modern geodetic techniques such as precise Global Positioning System (GPS) and high-resolution space gravity mapping (Gravity Recovery and Climate Experiment, GRACE) make it possible to measure the present-day rate of viscoelastic gravitational Earth response to present and past glacier mass changes. The Andes of Patagonia contain glacial environments of dramatic mass change. These mass load changes occur near a tectonically active boundary between the Antarctic and South American plates. The mechanical strength of the continental side of this boundary is influenced by Neogene ridge subduction and by the subduction of a youthful oceanic slab. A ridge of young volcanos parallels the Pacific coastline. Release of volatiles (such as water) at depth along this ridge creates a unique rheological environment. To assess the influence of this rheological ridge structure on the observational land uplift rate, we apply a two dimensional viscoelastic Earth model. A numerical study is presented which examines the sensitivity of the glacial loading-unloading response to the complex structure at depth related to the subducting slab, the viscous wedge between slab and continental lithosphere, and the increase of elastic thickness from oceanic to continental lithosphere. A key feature revealed by our numerical experiments is a continuum flow wherein the slab subdues the material transport toward oceanic mantle and crust. The restricted flow is sensitive to the details of slab mechanical strength and penetration into the upper mantle. The reduced viscosity within the mantle wedge, however, enhances the load-induced material transport everywhere within the asthenosphere.

crustal mass changes↗
DOE OSTI2020

Unified model of nucleon elastic form factors and implications for neutrino-oscillation experiments

Precise knowledge of the nucleon’s axial-current form factors is crucial for modeling GeV-scale neutrino-nucleus interactions. Unfortunately, the axial form factor remains insufficiently constrained to meet the precision requirements of upcoming long-baseline neutrino-oscillation experiments. This work studies the nucleon’s axial and vector form factors using the light-front approach to build a quark-diquark model of the nucleon with an explicit pion cloud. The light-front wave functions in both the quark and pion-baryon Fock spaces are first calibrated to existing experimental information on the nucleon’s electromagnetic form factors and then used to predict the axial form factor. The resulting squared charge radius of the axial pseudovector form factor is predicted to be $r$$^{2}_{A}$ = 0.29 ± 0.03 fm 2 , where the small error accounts for the model’s parametric uncertainty. We use our form factor results to explore the (quasi)elastic scattering of neutrinos by (nuclei)nucleons, with the result that the widely implemented dipole ansatz is an inadequate approximation of the full form factor for modeling both processes. Here, the approximation leads to a 5%–10% overestimation of the total cross section, depending on the (anti)neutrino energy. We project overestimations of similar size in the flux-averaged cross sections for the upcoming DUNE long-baseline neutrino-oscillation experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Non-Equilibrium relaxation, aging scaling, and critical depinning dynamics of skyrmions in disordered magnetic films. Final Report

Technical applications of type-II superconductors, especially high-Tc compounds, in external magnetic fields require an effective flux pinning mechanism to reduce Ohmic losses due to flux creep and flow. Naturally abundant point defects, dislocations, and twin boundaries as well as artificially introduced disorder may serve as effective pinning centers for magnetic vortices. The properties of interacting flux lines subject to strong thermal fluctuations and point-like or extended pinning centers have therefore been a major research focus in condensed matter physics, and considerable progress has been achieved in the characterization and mathematical description of the equilibrium phases and non-equilibrium steady states of vortex matter. Detailed studies of the rich phase diagrams that reveal novel glassy states as well as the associated complex dynamical phenomena have in turn enriched the theoretical understanding of condensed matter systems, elucidating specifically the kinetics of elastic objects driven through disordered media and the important role of topological defects such as vortices and dislocations in various materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Extended isogeometric analysis of multi-material and multi-physics problems using hierarchical B-splines

Here, this paper presents an immersed, isogeometric finite element framework to predict the response of multi-material, multi-physics problems with complex geometries using locally refined discretizations. To circumvent the need to generate conformal meshes, this work uses an extended finite element method (XFEM) to discretize the governing equations on non-conforming, embedding meshes. A flexible approach to create truncated hierarchical B-splines discretizations is presented. This approach enables the refinement of each state variable field individually to meet field-specific accuracy requirements. To obtain an immersed geometry representation that is consistent across all hierarchically refined B-spline discretizations, the geometry is immersed into a single mesh, the XFEM background mesh, which is constructed from the union of all hierarchical B-spline meshes. An extraction operator is introduced to represent the truncated hierarchical B-spline bases in terms of Lagrange shape functions on the XFEM background mesh without loss of accuracy. The truncated hierarchical B-spline bases are enriched using a generalized Heaviside enrichment strategy to accommodate small geometric features and multi-material problems. The governing equations are augmented by a formulation of the face-oriented ghost stabilization enhanced for locally refined B-spline bases. We present examples for two- and three-dimensional linear elastic and thermo-elastic problems. The numerical results validate the accuracy of our framework. The results also demonstrate the applicability of the proposed framework to large, geometrically complex problems.

42 ENGINEERING↗
DOE OSTI2023

Externally Heated Diamond ANvil Cell Experimentation (EH-DANCE) for studying materials and processes under extreme conditions

Externally heated diamond anvil cells provide a stable and uniform thermal environment, making them a versatile device to simultaneously generate high-pressure and high-temperature conditions in various fields of research, such as condensed matter physics, materials science, chemistry, and geosciences. The present study features the Externally Heated Diamond ANvil Cell Experimentation (EH-DANCE) system, a versatile configuration consisting of a diamond anvil cell with a customized microheater for stable resistive heating, bidirectional pressure control facilitated by compression and decompression membranes, and a water-cooled enclosure suitable for vacuum and controlled atmospheres. This integrated system excels with its precise control of both pressure and temperature for mineral and materials science research under extreme conditions. Here, we showcase the capabilities of the system through its successful application in the investigation of the melting temperature and thermal equation of state of high-pressure ice-VII at temperatures up to 1400 K. The system was also used to measure the elastic properties of solid ice-VII and liquid H 2 O using Brillouin scattering and Raman spectra of carbonates using Raman spectroscopy, highlighting the potential of the EH-DANCE system in high-pressure research.

Instruments & Instrumentation↗