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DOE OSTI2018

Dissecting reaction calculations using halo effective field theory and ab initio input

Here, we present a description of the breakup of halo nuclei in peripheral nuclear reactions by coupling a model of the projectile motivated by halo effective field theory with a fully dynamical treatment of the reaction using the dynamical eikonal approximation. Our description of the halo system reproduces its long-range properties, i.e., binding energy and asymptotic normalization coefficients of bound states and phase shifts of continuum states. As an application we consider the breakup of 11 Be in collisions on Pb and C targets. Taking the input for our halo-EFT-inspired description of 11 Be from a recent ab initio calculation of that system yields a good description of the Coulomb-dominated breakup on Pb at energies up to about 2 MeV, with the result essentially independent of the short-distance part of the halo wave function. However, the nuclear dominated breakup on C is more sensitive to short-range physics. The role of spectroscopic factors and possible extensions of our approach to include additional short-range mechanisms are also discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2013

Development and application of a hybrid transport methodology for active interrogation systems

A hybrid Monte Carlo and deterministic methodology has been developed for application to active interrogation systems. The methodology consists of four steps: i) neutron flux distribution due to neutron source transport and subcritical multiplication; ii) generation of gamma source distribution from (n, 7) interactions; iii) determination of gamma current at a detector window; iv) detection of gammas by the detector. This paper discusses the theory and results of the first three steps for the case of a cargo container with a sphere of HEU in third-density water cargo. To complete the first step, a response-function formulation has been developed to calculate the subcritical multiplication and neutron flux distribution. Response coefficients are pre-calculated using the MCNP5 Monte Carlo code. The second step uses the calculated neutron flux distribution and Bugle-96 (n, 7) cross sections to find the resulting gamma source distribution. In the third step the gamma source distribution is coupled with a pre-calculated adjoint function to determine the gamma current at a detector window. The AIMS (Active Interrogation for Monitoring Special-Nuclear-Materials) software has been written to output the gamma current for a source-detector assembly scanning across a cargo container using the pre-calculated values and taking significantly less time than a reference MCNP5 calculation. (authors)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Magnetic spin structure and magnetoelectric coupling in BiFeO{sub 3}-BaTiO{sub 3} multilayer

Magnetic spin structures in epitaxial BiFeO{sub 3} single layer and an epitaxial BaTiO{sub 3}/BiFeO{sub 3} multilayer thin film have been studied by means of nuclear resonant scattering of synchrotron radiation. We demonstrate a spin reorientation in the 15 × [BaTiO{sub 3}/BiFeO{sub 3}] multilayer compared to the single BiFeO{sub 3} thin film. Whereas in the BiFeO{sub 3} film, the net magnetic moment m{sup →} lies in the (1–10) plane, identical to the bulk, m{sup →} in the multilayer points to different polar and azimuthal directions. This spin reorientation indicates that strain and interfaces play a significant role in tuning the magnetic spin order. Furthermore, large difference in the magnetic field dependence of the magnetoelectric coefficient observed between the BiFeO{sub 3} single layer and multilayer can be associated with this magnetic spin reorientation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Patterns of Precipitation Change and Climatological Uncertainty among CMIP5 Models, with a Focus on the Midlatitude Pacific Storm Track

Projections of modeled precipitation ( P ) change in global warming scenarios demonstrate marked intermodel disagreement at regional scales. Empirical orthogonal functions (EOFs) and maximum covariance analysis (MCA) are used to diagnose spatial patterns of disagreement in the simulated climatology and end-of-century P changes in phase 5 of the Coupled Model Intercomparison Project (CMIP5) archive. The term principal uncertainty pattern (PUP) is used for any robust mode calculated when applying these techniques to a multimodel ensemble. For selected domains in the tropics, leading PUPs highlight features at the margins of convection zones and in the Pacific cold tongue. The midlatitude Pacific storm track is emphasized given its relevance to wintertime P projections over western North America. The first storm-track PUP identifies a sensitive region of disagreement in P increases over the eastern midlatitude Pacific where the storm track terminates, related to uncertainty in an eastward extension of the climatological jet. The second PUP portrays uncertainty in a zonally asymmetric meridional shift of storm-track P , related to uncertainty in the extent of a poleward jet shift in the western Pacific. Both of these modes appear to arise primarily from intermodel differences in the response to radiative forcing, distinct from sampling of internal variability. The leading storm-track PUPs for P and zonal wind change exhibit similarities to the leading uncertainty patterns for the historical climatology, indicating important and parallel sensitivities in the eastern Pacific storm-track terminus region. However, expansion coefficients for climatological uncertainties tend to be weakly correlated with those for end-of-century change.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

An extended numerical manifold method for unsaturated soil-water interaction analysis at micro-scale

To investigate unsaturated soil-water interaction at micro-scale, this work extends the numerical manifold method (NMM) by incorporating a soil-water coupling model considering specific capillary water distribution and capillary force calculation. The soil skeleton is constructed by a soil skeleton generation algorithm with random polygons. To more realistically capture the interaction between soil grains and capillary water, a capillary mechanics-based geometric algorithm is proposed to iteratively calculate the capillary water distribution. The capillary forces corresponding to the capillary water distribution are calculated based on the Young-Laplace equation. The proposed capillary water solving framework is first verified by reproducing the soil-water characteristic curve and the capillary water distribution of an ideal contact-disk model against analytical solutions. To further validate the ability of the capillary water solving framework to predict hydraulic behavior of the real soil, a laboratory test on the Toyoura sand is reproduced numerically. Then an ideal direct shear test is performed to further validate the two-way soil-water coupling procedure, in which a comparison between the numerical and analytical results regarding the shear strength and matric suction is presented. Finally, microscopic hydraulic and compression tests are conducted on two soil specimens with the same porosity and mean grain diameter but different uniformity coefficients. The results elucidate that the extended method is a potential tool to explore unsaturated soil behaviors at micro-scale.

58 GEOSCIENCES↗

DOE OSTI2025

Multi-objective surrogate-assisted calibration of CPFEM models using macroscopic response and in situ EBSD measurements of grain reorientation trajectories

Crystal plasticity finite element method (CPFEM) models are widely used to simulate the deformation behaviour of polycrystalline materials, but their calibration is often limited by their high computational cost and the non-convexity of the optimisation landscape. Here, this study develops a multi-objective surrogate-assisted calibration workflow that couples a multi-objective genetic algorithm (MOGA) with an adaptively trained deep neural network (DNN) surrogate model to efficiently identify CPFEM parameters from experimental data. The workflow is demonstrated on three crystal plasticity (CP) formulations of increasing complexity — Voce hardening (VH), two-coefficient latent hardening (LH2), and six-coefficient latent hardening (LH6) — using in situ electron backscatter diffraction (EBSD) measurements of Alloy 617 under uniaxial tensile loading. The CPFEM models are calibrated against the experimentally observed stress–strain response and reorientation trajectories of eight grains, then validated against eight additional trajectories and overall texture evolution. Across the CP formulations, the macroscopic response was reproduced reliably, while differences emerged in the robustness and accuracy of the grain-scale predictions. Including grain reorientation trajectories in the multi-objective calibration improved texture evolution predictions and filtered out physically inconsistent parameter sets that can arise from calibrating against only the stress–strain data. The workflow also demonstrates good transferability of calibrated parameters from a low- to a high-fidelity microstructural model. These results provide practical guidance for integrating in situ microstructural data into CPFEM through efficient, repeatable, and physically meaningful multi-objective calibration.

Crystal plasticity finite element method↗

DOE OSTI2015

Interacting He and Ar atoms: Revised theoretical interaction potential, dipole moment, and collision-induced absorption spectra

Coupled cluster quantum chemical calculations of the potential energy surface and the induced dipole surface are reported for the He–Ar van der Waals collisional complex. Spectroscopic parameters are derived from global analytical fits while an accurate value for the long-range dipole coefficient D{sub 7} is obtained by perturbation methods. Collision-induced absorption spectra are computed quantum mechanically and compared with existing measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Exact block encoding of imaginary time evolution with universal quantum neural networks

We develop a constructive approach to generate quantum neural networks capable of representing the exact thermal states of all many-body qubit Hamiltonians. The Trotter expansion of the imaginary time propagator is implemented through an exact block encoding by means of a unitary, restricted Boltzmann machine architecture. Marginalization over the hidden-layer neurons (auxiliary qubits) creates the nonunitary action on the visible layer. Then, we introduce a unitary deep Boltzmann machine architecture in which the hidden-layer qubits are allowed to couple laterally to other hidden qubits. We prove that this wave-function is closed under the action of the imaginary time propagator and, more generally, can represent the action of a universal set of quantum gate operations. We provide analytic expressions for the coefficients for both architectures, thus enabling exact network representations of thermal states without stochastic optimization of the network parameters. In the limit of large imaginary time, the yields the ground state of the system. The number of qubits grows linearly with the number of interactions and total imaginary time for a fixed interaction order. Both networks can be readily implemented on quantum hardware via midcircuit measurements of auxiliary qubits. If only one auxiliary qubit is measured and reset, the circuit depth scales linearly with imaginary time and number of interactions, while the width is constant. Alternatively, one can employ a number of auxiliary qubits linearly proportional to the number of interactions, and circuit depth grows linearly with imaginary time only. Every midcircuit measurement has a postselection success probability, and the overall success probability is equal to the product of the probabilities of the midcircuit measurements.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

MO-E-17A-05: Individualized Patient Dosimetry in CT Using the Patient Dose (PATDOSE) Algorithm

Purpose: Radiation dose to the patient undergoing a CT examination has been the focus of many recent studies. While CTDIvol and SSDE-based methods are important tools for patient dose management, the CT image data provides important information with respect to CT dose and its distribution. Coupled with the known geometry and output factors (kV, mAs, pitch, etc.) of the CT scanner, the CT dataset can be used directly for computing absorbed dose. Methods: The HU numbers in a patient's CT data set can be converted to linear attenuation coefficients (LACs) with some assumptions. With this (PAT-DOSE) method, which is not Monte Carlo-based, the primary and scatter dose are computed separately. The primary dose is computed directly from the geometry of the scanner, x-ray spectrum, and the known patient LACs. Once the primary dose has been computed to all voxels in the patient, the scatter dose algorithm redistributes a fraction of the absorbed primary dose (based on the HU number of each source voxel), and the methods here invoke both tissue attenuation and absorption and solid angle geometry. The scatter dose algorithm can be run N times to include Nth-scatter redistribution. PAT-DOSE was deployed using simple PMMA phantoms, to validate its performance against Monte Carlo-derived dose distributions. Results: Comparison between PAT-DOSE and MCNPX primary dose distributions showed excellent agreement for several scan lengths. The 1st-scatter dose distributions showed relatively higher-amplitude, long-range scatter tails for the PAT-DOSE algorithm then for MCNPX simulations. Conclusion: The PAT-DOSE algorithm provides a fast, deterministic assessment of the 3-D dose distribution in CT, making use of scanner geometry and the patient image data set. The preliminary implementation of the algorithm produces accurate primary dose distributions however achieving scatter distribution agreement is more challenging. Addressing the polyenergetic x-ray spectrum and spatially dependent scatter fractions will improve algorithm accuracy. Funding Support: UC Davis Clinical and Translational Science Center (CTSC) Award; NIH IMSD Student Fellowship; Saxon Student Fellowship Disclosure: PATENT Royalties from Samsung for dosimetry algorithm.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

Spectroradiometric monitoring for open outdoor culturing of algae and cyanobacteria

We assess the measurement of hyperspectral reflectance for the outdoor monitoring of green algae and cyanobacteria cultures with a multi-channel, fiber-coupled spectroradiometer. Reflectance data acquired over a four-week period are interpreted via numerical inversion of a reflectance model, in which the above-water reflectance is expressed as a quadratic function of the single backscattering albedo, dependent on the absorption and backscatter coefficients. The absorption coefficient is treated as the sum of component spectra consisting of the cultured species (green algae or cyanobacteria), dissolved organic matter, and water (including the temperature dependence of the water absorption spectrum). The backscatter coefficient is approximated as the scaled Hilbert transform of the culture absorption spectrum with a wavelength-independent vertical offset. Additional terms in the reflectance model account for the pigment fluorescence features and the water surface reflection of sunlight and skylight. For both the green algae and cyanobacteria, the wavelength-independent vertical offset of the backscatter coefficient is found to scale linearly with daily dry weight measurements, providing the capability for a non-sampling measurement of biomass in outdoor ponds. Other fitting parameters in the reflectance model are compared to auxiliary measurements and physics-based calculations. The magnitudes of the sunlight and skylight water-surface contributions derived from the reflectance model compare favorably with Fresnel reflectance calculations, while the reflectance-derived quantum efficiency of Chl-a fluorescence is found to be in agreement with literature values. To conlclude, the water temperature derived from the reflectance model exhibits excellent agreement with thermocouple measurements during the morning hours and highlights significantly elevated temperatures in the afternoon hours.

47 OTHER INSTRUMENTATION↗

DOE OSTI2026

Diffusion and Solvation Dynamics of Ions in Water: Beyond the Brownian Approximation

The coupled dynamics of ions and water molecules in their first hydration shell impact a variety of processes including ion diffusion, selective ion transport in water-filled nanopores, and the kinetics of ion-pairing, ion adsorption, and metal-ligand binding reactions. In this work, we study these coupled dynamics for alkali metals (Li, Na, K, Rb, Cs), alkaline Earth metals (Mg, Ca, Sr, Ba), and chloride through the lens of their dependence on ion isotopic mass. Results are validated against previous measurements of the isotopic mass-dependence of ion diffusion coefficients in water and previous ab initio calculations of ion high-frequency dynamics in water. We find that the vibrational power spectra of ions in water consistently exhibit either two or three peaks, i.e., ions have several rattling frequencies within their solvations shells as previously reported for a subset of the species examined here. These frequencies have different sensititivies to isotopic mass that may serve as signatures of ion solvation processes (such as the tendency of ions to orient their first-shell water molecules) and that also may relate to Hofmeister-like effects including the relative affinity of different metals for ribonucleic acid (RNA).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Analytical benchmark solution for 1-D neutron transport coupled with thermal conduction and material expansion

In this work we present fully analytical solutions for a class of finite, homogeneous, 1-D slab benchmark problems with nonlinear temperature feedback effects. The proposed class of benchmarks include multiplicative 1-D neutron transport (limited to quasistatic S{sub 2} with μ = ±1) coupled with thermal conduction, convection, Doppler broadening, and expansion effects along the length of the slab. This class of benchmark models, along with the corresponding analytical solutions, are valuable for validating multiphysics analysis frameworks that support coupled neutronics/thermal/structural calculations. Analytical solutions for the benchmarks are obtained by introducing an ansatz that the equilibrium flux and temperature distributions in the slab have the same shape. Specific values for the total microscopic cross section, σ{sub t,0}, and conductive heat transfer coefficient, h, that satisfy the assumed ansatz are then determined. A discussion of the procedure for generating benchmark models and analytical solutions is provided, along with numerical results for an example set of model parameters and thoughts on practical applications of the benchmarks for multiphysics code validation. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2018

Tribological Behavior of a Cr{sub 2}O{sub 3} Ceramic Coating/Steel Couple Under Dry Sliding and Heavy Loading Conditions

This work evaluates the effects of heavy loadings on a Cr{sub 2}O{sub 3} ceramic coating/steel couple under dry sliding and in conditions similar to those occurring in heavy-duty diesel engines. Two types of wear tests were performed by a standard pin-on-disc tribometer under high constant and variable loads. Before wear tests, microstructure and mechanical properties of coating and steel were determined by optical emission spectrometry, optical microscopy, roughness, microhardness and x-ray diffractometry (XRD). The friction coefficient was directly calculated by the tribometer. The wear rate of Cr{sub 2}O{sub 3} ceramic coating was evaluated by the wear volume and that of pins by weighing them before and after tests. The wear tracks on pins and coating surfaces were analyzed by XRD and by scanning electron microscopy with energy-dispersive spectroscopy. For all loads except the lowest constant one, the results indicated high friction and wear involving material removal from the coating surface, through a severe-oxidational wear associated with extensive cracking of the surface of the coating, softening of the carburizing steel and removal of the carburized layer of pins. The wear mechanism was mild-oxidational under the lowest constant load, which was therefore suggested as the limit for acceptable performance of the sliding couple under study.

36 MATERIALS SCIENCE↗

DOE OSTI2013

The influence of the secondary electron induced asymmetry on the electrical asymmetry effect in capacitively coupled plasmas

In geometrically symmetric capacitive radio-frequency plasmas driven by two consecutive harmonics, a dc self-bias can be generated as a function of the phase shift between the driving frequencies via the Electrical Asymmetry Effect (EAE). Recently, the Secondary Electron Asymmetry Effect (SEAE) was discovered (Lafleur et al., J. Phys. D: Appl. Phys. 46, 135201 (2013)): unequal secondary electron emission coefficients at both electrodes were found to induce an asymmetry in single-frequency capacitive plasmas. Here, we investigate the simultaneous presence of both effects, i.e., a dual-frequency plasma driven by two consecutive harmonics with different electrode materials. We find that the superposition of the EAE and the SEAE is generally non-linear, i.e., the asymmetries generated by each individual effect do not simply add up at all phases. The control ranges of the dc self-bias and the mean ion energy can be enlarged, if both effects are combined.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Higher-order corrections to quantum observables in h → WW*

A bstract The Higgs boson decay h → WW * → $$ {\ell}^{+}{\nu}_{\ell }{\ell}^{\prime -}{\overline{\nu}}_{\ell^{\prime }} $$ ℓ + ν ℓ ℓ ′ − ν ¯ ℓ ′ provides a unique window into the structure of the Higgs couplings to electroweak gauge bosons and has recently gained attention for its potential to unveil quantum properties such as quantum entanglement between the intermediate gauge bosons. In this work, we present a systematic study of next-to-leading order electroweak corrections to the angular coefficients characterizing this decay. While these coefficients are highly constrained at leading order, radiative corrections induce shifts of up to 5% to the existing terms and generate novel structures that vanish at leading order, breaking previous relations among coefficients. While higher-order effects influence the results, the two-qutrit quantum structure in the h → WW ∗ channel exhibits greater stability under such corrections than in the previously studied h → ZZ ∗ decay.

Gonçalves, Dorival [Oklahoma State University] (OR↗

DOE OSTI2013

Magnetic reconnection in a weakly ionized plasma

Magnetic reconnection in partially ionized plasmas is a ubiquitous phenomenon spanning the range from laboratory to intergalactic scales, yet it remains poorly understood and relatively little studied. Here, we present results from a self-consistent multi-fluid simulation of magnetic reconnection in a weakly ionized reacting plasma with a particular focus on the parameter regime of the solar chromosphere. The numerical model includes collisional transport, interaction and reactions between the species, and optically thin radiative losses. This model improves upon our previous work in Leake et al.[“Multi-fluid simulations of chromospheric magnetic reconnection in a weakly ionized reacting plasma,” Astrophys. J. 760, 109 (2012)] by considering realistic chromospheric transport coefficients, and by solving a generalized Ohm's law that accounts for finite ion-inertia and electron-neutral drag. We find that during the two dimensional reconnection of a Harris current sheet with an initial width larger than the neutral-ion collisional coupling scale, the current sheet thins until its width becomes less than this coupling scale, and the neutral and ion fluids decouple upstream from the reconnection site. During this process of decoupling, we observe reconnection faster than the single-fluid Sweet-Parker prediction, with recombination and plasma outflow both playing a role in determining the reconnection rate. As the current sheet thins further and elongates, it becomes unstable to the secondary tearing instability, and plasmoids are seen. The reconnection rate, outflows, and plasmoids observed in this simulation provide evidence that magnetic reconnection in the chromosphere could be responsible for jet-like transient phenomena such as spicules and chromospheric jets.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Theory of the charge density wave in A V 3 Sb 5 kagome metals

The family of metallic kagome compounds AV 3 Sb 5 (A = K, Rb, Cs) was recently discovered to exhibit both superconductivity and charge order. The nature of the charge density wave (CDW) phase is presently unsettled, which complicates the interpretation of the superconducting ground state. In this paper, we use group theory and density functional theory (DFT) to derive and solve a phenomenological Landau model for this CDW state. The DFT results reveal three unstable phonon modes with the same in-plane momentum but different out-of-plane momenta, whose frequencies depend strongly on the electronic temperature. This is indicative of an electronically driven CDW, stabilized by features of the in-plane electronic dispersion. Motivated by the DFT analysis, we construct a Landau free-energy expansion for coupled CDW order parameters with wave vectors at the M and L points of the hexagonal Brillouin zone. We find an unusual trilinear term coupling these different order parameters, which can promote the simultaneous condensation of both CDWs even if the two modes are not nearly degenerate. We classify the different types of coupled multi-Q CDW orders, focusing on those that break the sixfold rotational symmetry and lead to a unit-cell doubling along all three crystallographic directions, as suggested by experiments. Here, we determine a region in parameter space, characterized by large nonlinear Landau coefficients, where these phases—dubbed staggered trihexagonal and staggered Star of David—are the leading instabilities of the system. Finally, we discuss the implications of our results for the kagome metals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Transport properties of C and O in UN fuels

Uranium nitride fuel is considered for fast reactors (GEN-IV generation and space reactors) and for light water reactors as a high-density fuel option. Despite this large interest, there is a lack of information about its behavior for in-pile and out-of-pile conditions. From the present literature, it is known that C and O impurities have significant influence on the fuel performance. Here we perform a systematic study of these impurities in the UN matrix using electronic-structure calculations of solute-defect interactions and microscopic jump frequencies. These quantities were calculated in the DFT + U approximation combined with the occupation matrix control scheme, to avoid convergence to metastable states for the 5f levels. The transport coefficients of the system were evaluated with the self-consistent mean-field theory. It is demonstrated that carbon and oxygen impurities have different diffusion properties in the UN matrix, with O atoms having a higher mobility, and C atoms showing a strong flux coupling anisotropy. The kinetic interplay between solutes and vacancies is expected to be the main cause for surface segregation, as incorporation energies show no strong thermodynamic segregation preference for (001) surfaces compared with the bulk.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗