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DOE OSTI2020

General approaches for shear-correcting coordinate transformations in Bragg coherent diffraction imaging. Part II

X-ray Bragg coherent diffraction imaging (BCDI) has been demonstrated as a powerful 3D microscopy approach for the investigation of sub-micrometre-scale crystalline particles. The approach is based on the measurement of a series of coherent Bragg diffraction intensity patterns that are numerically inverted to retrieve an image of the spatial distribution of the relative phase and amplitude of the Bragg structure factor of the diffracting sample. This 3D information, which is collected through an angular rotation of the sample, is necessarily obtained in a non-orthogonal frame in Fourier space that must be eventually reconciled. To deal with this, the approach currently favored by practitioners (detailed in Part I) is to perform the entire inversion in conjugate non-orthogonal real- and Fourier-space frames, and to transform the 3D sample image into an orthogonal frame as a post-processing step for result analysis. In this article, which is a direct follow-up of Part I, two different transformation strategies are demonstrated, which enable the entire inversion procedure of the measured data set to be performed in an orthogonal frame. The new approaches described here build mathematical and numerical frameworks that apply to the cases of evenly and non-evenly sampled data along the direction of sample rotation ( i.e. the rocking curve). The value of these methods is that they rely on the experimental geometry, and they incorporate significantly more information about that geometry into the design of the phase-retrieval Fourier transformation than the strategy presented in Part I. Finally, two important outcomes are (1) that the resulting sample image is correctly interpreted in a shear-free frame and (2) physically realistic constraints of BCDI phase retrieval that are difficult to implement with current methods are easily incorporated. Computing scripts are also given to aid readers in the implementation of the proposed formalisms.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Necklace-structured high-harmonic generation for low-divergence, soft x-ray harmonic combs with tunable line spacing

The extreme nonlinear optical process of high-harmonic generation (HHG) makes it possible to map the properties of a laser beam onto a radiating electron wave function and, in turn, onto the emitted x-ray light. Bright HHG beams typically emerge from a longitudinal phased distribution of atomic-scale quantum antennae. Here, we form a transverse necklace-shaped phased array of linearly polarized HHG emitters, where orbital angular momentum conservation allows us to tune the line spacing and divergence properties of extreme ultraviolet and soft x-ray high-harmonic combs. The on-axis HHG emission has extremely low divergence, well below that obtained when using Gaussian driving beams, which further decreases with harmonic order. This work provides a new degree of freedom for the design of harmonic combs—particularly in the soft x-ray regime, where very limited options are available. Such harmonic beams can enable more sensitive probes of the fastest correlated charge and spin dynamics in molecules, nanoparticles, and materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

The High Fraction of Thin Disk Galaxies Continues to Challenge ΛCDM Cosmology

Any viable cosmological framework has to match the observed proportion of early- and late-type galaxies. In this contribution, we focus on the distribution of galaxy morphological types in the standard model of cosmology (Lambda cold dark matter, ΛCDM). Using the latest state-of-the-art cosmological ΛCDM simulations known as Illustris, IllustrisTNG, and EAGLE, we calculate the intrinsic and sky-projected aspect ratio distribution of the stars in subhalos with stellar mass M * > 10 10 M ⊙ at redshift z = 0. There is a significant deficit of intrinsically thin disk galaxies, which however comprise most of the locally observed galaxy population. Consequently, the sky-projected aspect ratio distribution produced by these ΛCDM simulations disagrees with the Galaxy And Mass Assembly (GAMA) survey and Sloan Digital Sky Survey at ≥12.52σ (TNG50-1) and ≥14.82σ (EAGLE50) confidence. The deficit of intrinsically thin galaxies could be due to a much less hierarchical merger-driven build-up of observed galaxies than is given by the ΛCDM framework. It might also arise from the implemented sub-grid models, or from the limited resolution of the above-mentioned hydrodynamical simulations. We estimate that an 8 5 times better mass resolution realization than TNG50-1 would reduce the tension with GAMA to the 5.58σ level. Finally, we show that galaxies with fewer major mergers have a somewhat thinner aspect ratio distribution. Given also the high expected frequency of minor mergers in ΛCDM, the problem may be due to minor mergers. In this case, the angular momentum problem could be alleviated in Milgromian dynamics because of a reduced merger frequency arising from the absence of dynamical friction between extended dark matter halos.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Differential Measurements of Jet Substructure and Partonic Energy Loss in Au+Au Collisions at √ sNN = 200 GeV

The STAR collaboration presents jet substructure measurements related to both the momentum fraction and the opening angle within jets in p+p and Au+Au collisions at √sNN =200GeV. The substructure observables include SoftDrop groomed momentum fraction (zg), groomed jet radius (Rg), and subjet momentum fraction (zSJ) and opening angle (θSJ). The latter observable is introduced for the first time. Fully corrected subjet measurements are presented for p+p collisions and are compared to leading-order Monte Carlo models. The subjet θSJ distributions reflect the jets leading opening angle and are utilized as a proxy for the resolution scale of the medium in Au+Au collisions. We compare data from Au+Au collisions to those from p+p which are embedded in minimum-bias Au+Au events in order to include the effects of detector smearing and the heavy-ion collision underlying event. The subjet observables are shown to be more robust to the background than zg and Rg. We observe no significant modifications of the subjet observables within the two highest-energy, back-to-back jets, resulting in a distribution of opening angles and the splittings that are vacuumlike. We also report measurements of the differential dijet momentum imbalance (AJ) for jets of varying θSJ. We find no qualitative differences in energy loss signatures for varying angular scales in the range 0.1< θSJ<0.3, leading to the possible interpretation that energy loss in this population of high-momentum dijet pairs, is due to soft medium-induced gluon radiation from a single color charge as it traverses the medium.

Abdallah, M. S.↗

DOE OSTI2025

Influence of gradation on shear behavior and pore water response of sand

Here, this paper examines the influence of particle size distribution (PSD) on the shearing behavior of sand using axisymmetric triaxial compression (ATC) testing in conjunction with 3D imaging using synchrotron micro-computed tomography (SMT). Angular sand was sieved to obtain a narrow gradation (uniform) and a wide gradation (non-uniform) with uniformity coefficients (C u ) of 1.2 and 3.0, respectively. Experiments were conducted under drained conditions and a constant effective cell pressure (σ$^{'}_3$) of 50 kPa at low and high back pressures (BP). Results of paired ATC-SMT were analyzed in terms of global constitutive behavior, strain localization, and localized flow characteristics. A new particle tracking algorithm is developed to expose strain localization. Relative particle translation gradient (RPTG) results revealed that gradation affects how early the shear band develops and a tendency for narrow gradation to exhibit varying degrees of diffused shear band at high axial strain (ε 1 ) even though a clear single shear band was observed at the peak strength. Geometric tortuosity (τ) is used as a quantitative parameter to assess flow changes and the efficiency of the flow path. Representative elementary volumes (REVs) inside and outside the shear band were analyzed and the results showed a variation in flow path characteristics where wide gradation specimens had preferential flow paths.

Computed tomography↗

DOE OSTI2022

CLARION2-TRINITY: A Compton-suppressed HPGe and GAGG:Ce-Si-Si array for absolute cross-section measurements with heavy ions

The design and performance of a new Compton-suppressed HPGe and charged-particle array, CLARION2-TRINITY, are described. The TRINITY charged-particle array is comprised of 64 Cerium-doped Gadolinium Aluminum Gallium Garnet (GAGG:Ce) crystals configured into five rings spanning 7–54 degrees, and two annular silicon detectors that can shadow or extend the angular coverage to backward angles with minimal $\gamma$-ray attenuation. GAGG:Ce is a non-hygroscopic, bright, and relatively fast scintillator with a light distribution well matched to SiPMs. Count rates up to 40 kHz per crystal are sustainable. Fundamental characteristics of GAGG:Ce are measured and presented, including light- and heavy-ion particle identification (PID) capability, pulse-height defects, radiation hardness, and emission spectra. The CLARION2 array consists of up to 16 Compton-suppressed HPGe Clover detectors (efficiency at 1 MeV) configured into four rings (eight HPGe crystal rings) using a non-Archimedean geometry that suppresses back-to-back coincident 511-keV gamma rays. The entire array is instrumented with 100- and 500-MHz (14 bit) waveform digitizers which enable triggerless operation, pulse-shape discrimination, fast timing, and pileup correction. Lastly, two examples of experimental data taken during the commissioning of the CLARION2-TRINITY system are given: a PID spectrum from 16 O + 18 O fusion-evaporation, and PID and Doppler-corrected -ray spectra from 48 Ti + 12 C Coulomb excitation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Spatial imaging of proton via leading-twist nonskewed GPDs with basis light-front quantization

The internal image of the proton is unveiled by examining the generalized parton distributions (GPDs) at zero skewness, within the basis light-front quantized environment. Several distributions emerge when a quark is sampled with different currents depending upon the helicity arrangements of the active quark and the proton target. We investigate six of the eight leading-twist proton GPDs of the valence quarks, the helicity conserving distributions ( H , E , H ˜ ) and the helicity nonconserving ( H T , E T , H ˜ T ) distributions at skewness set to zero ( ζ = 0 ). We consider purely transverse momentum transfer and, hence, obtain results describe only the proton’s two-dimensional structure in the transverse plane. We present the Mellin moments of these distribution functions, where the first moment produces a form factor and the second Mellin moments help extract the information on partonic contributions to the hadronic angular momentum. We compare our results for the Mellin moments with those from lattice QCD and other approaches where available. We also present the GPDs in transverse position space. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

DOE OSTI2024

Probing the Short-Distance Structure of the Quark-Gluon Plasma with Energy Correlators

Energy-energy correlators (EECs) are promising observables to study the dynamics of jet evolution in the quark-gluon plasma (QGP) through its imprint on angular scales in the energy flux of final-state particles. We carry out the first complete calculation of EECs using realistic simulations of high-energy heavy-ion collisions and dissect the different dynamics underlying the final distribution through analyses of jet propagation in a uniform medium. The EECs of γ -jets in heavy-ion collisions are found to be enhanced by the medium response from elastic scatterings instead of induced gluon radiation at large angles. In the meantime, EECs are suppressed at small angles due to energy loss and transverse momentum broadening of jet shower partons. These modifications are further shown to be sensitive to the angular scale of the in-medium interaction, as characterized by the Debye screening mass. Experimental verification and measurement of such modifications will shed light on this scale and the short-distance structure of the QGP in heavy-ion collisions. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Predicting mesoscale spectral thermal conductivity using advanced deterministic phonon transport techniques

We present a review, demonstration and simulation of phonon transport for the purposes of predicting materials performance at the mesoscale. We focus primarily on the development and implementation of a unified methodology to enable predictive heat transport. We report on the current state of the art as it pertains to deterministic phonon transport methodologies, discussing various topics concerning phonons. In application, we focus on the Self-Adjoint Angular Flux (SAAF) formulation of the Boltzmann transport equation for phonons, and develop the spatial, angular, and material property discretization required to accurately simulate the predictive physics of heat transport in dielectrics. We discuss thermal interfacial resistance and present our formulation of the diffuse mismatch model for simulating phonon interactions at internal boundaries. We have recently developed a deterministic, spectral phonon transport method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$), using Bose-Einstein source terms coupled through an average material temperature. In this method, we introduce a closure term to the phonon transport system which acts as a redistribution function for the total energy of the system, and serves as a guide for the amount of non-equilibrium behavior occurring in the system. This method predicts thermal conductivity and equilibrium temperature distributions in homogeneous and heterogeneous materials using data generated by ab initio density functional theory methods. We employ polarization, density of states and full dispersion spectra to resolve thermal conductivity with numerous angular and spatial discretizations. Our implementation utilizes a Richardson iteration on a modified version of the phonon scattering source. The equations associated with this method are solved via a modification of traditional source iteration. We compare the performance of source iteration applied to an existing uncoupled, traditional SAAF method to our new method and comment on the iterative performance of each. We observe ballistic and diffusive phonon scattering as acoustic thickness of the domain changes, and are able to make comparisons between the accuracy and efficiency of both methods.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Dark Energy Survey Year 3 results: A 2.7% measurement of baryon acoustic oscillation distance scale at redshift 0.835

We present angular diameter measurements obtained by measuring the position of baryon acoustic oscillations (BAO) in an optimized sample of galaxies from the first three years of Dark Energy Survey data (DES Y3). The sample consists of 7 million galaxies distributed over a footprint of 4100 deg 2 with 0.6 < z photo < 1.1 and a typical redshift uncertainty of 0.03 ( 1 + z ) . The sample selection is the same as in the BAO measurement with the first year of DES data, but the analysis presented here uses three times the area, extends to higher redshift, and makes a number of improvements, including a fully analytical BAO template, the use of covariances from both theory and simulations, and an extensive preunblinding protocol. We used two different statistics; angular correlation function and power spectrum, and validate our pipeline with an ensemble of over 1500 realistic simulations. Both statistics yield compatible results. We combine the likelihoods derived from angular correlations and spherical harmonics to constrain the ratio of comoving angular diameter distance D M at the effective redshift of our sample to the sound horizon scale at the drag epoch. We obtain D M ( z eff = 0.835 ) / r d = 18.92 ± 0.51 , which is consistent with, but smaller than, the Planck prediction assuming flat Λ CDM , at the level of 2.3 σ . The analysis was performed blind and is robust to changes in a number of analysis choices. It represents the most precise BAO distance measurement from imaging data to date, and is competitive with the latest transverse ones from spectroscopic samples at z > 0.75 . When combined with DES 3 x 2 pt + SNIa , they lead to improvements in H 0 and Ω m constraints by ∼ 20 % .

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Power of halometry

Astrometric weak gravitational lensing is a powerful probe of the distribution of matter on sub-Galactic scales, which harbor important information about the fundamental nature of dark matter. Here we propose a novel method that utilizes angular power spectra to search for the correlated pattern of apparent motions of celestial objects induced from time-dependent lensing by a population of Galactic subhalos. Application of this method to upcoming astrometric datasets will allow for the direct measurement of the properties of Galactic substructure, with implications for the underlying particle physics. We show that, with near-future astrometric observations, it may be possible to statistically detect populations of cold dark matter subhalos, compact objects, as well as density fluctuations sourced by scalar field dark matter. Currently unconstrained parameter space will already be accessible using upcoming data from the ongoing Gaia mission.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

A Dynamically Distinct Stellar Population in the Leading Arm of the Sagittarius Stream

We present a chemical and dynamical analysis of the leading arm (LA) and trailing arm (TA) of the Sagittarius (Sgr) stream, as well as for the Sgr dwarf galaxy core (SC), using red giant branch, main-sequence, and RR Lyrae stars from large spectroscopic survey data. The different chemical properties among the LA, TA, and SC generally agree with recent studies and can be understood by a radial metallicity gradient established in the progenitor of the Sgr dwarf, followed by preferential stellar stripping from the outer part of the Sgr progenitor. One striking finding is a relatively larger fraction of low-eccentricity stars (e < 0.4) in the LA than in the TA and SC. The TA and SC exhibit very similar distributions. Considering that a tidal tail stripped off from a dwarf galaxy maintains the orbital properties of its progenitor, we expect that the e-distribution of the LA should be similar to that of the TA and SC. Thus, the disparate behavior of the e-distribution of the LA is of particular interest. Following the analysis of Vasiliev et al., we attempt to explain the different e-distribution by introducing a time-dependent perturbation of the Milky Way by the Large Magellanic Cloud's (LMC) gravitational pull, resulting in substantial evolution of the angular momentum of the LA stars to produce the low-e stars. In addition, we confirm from RR Lyrae stars with high eccentricity (e > 0.6) that the TA stars farther away from the SC are also affected by disturbances from the LMC.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Total X-ray scattering and big-box modeling of pressure-induced local disorder and partial amorphization in CsPbBr 3

The mechanisms governing pressure-induced amorphization and its reversibility in halide perovskites are not yet fully understood, particularly the contribution of local disorder. We performed high-pressure synchrotron total X-ray scattering and reverse Monte Carlo (RMC) big-box modeling using CsPbBr 3 as a model system to investigate short-range structural evolution in both the ordered and partially amorphous phases. While diffraction data indicate that long-range order persists up to 2 GPa, pair distribution function (PDF) analysis reveals significant local distortions, including PbBr 6 octahedral tilting and Cs displacement, which influence the bandgap through a complex interplay between bond compression and angular tilting. Beyond 2 GPa, CsPbBr 3 undergoes partial amorphization, with significant disordering of Cs and Br, while the Pb sublattice remains preserved, allowing for structural recovery upon decompression. Our work, accounting for both short- and long-range structural evolution through RMC modeling, successfully captures how disorder shapes the structural response of halide perovskites under pressure.

critical phenomena↗

DOE OSTI2021

Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Σ+) by H2

Abstract The Born–Oppenheimer approximation, assuming separable nuclear and electronic motion, is widely adopted for characterizing chemical reactions in a single electronic state. However, the breakdown of the Born–Oppenheimer approximation is omnipresent in chemistry, and a detailed understanding of the non-adiabatic dynamics is still incomplete. Here we investigate the non-adiabatic quenching of electronically excited OH(A 2 Σ + ) molecules by H 2 molecules using full-dimensional quantum dynamics calculations for zero total nuclear angular momentum using a high-quality diabatic-potential-energy matrix. Good agreement with experimental observations is found for the OH(X 2 Π) ro-vibrational distribution, and the non-adiabatic dynamics are shown to be controlled by stereodynamics, namely the relative orientation of the two reactants. The uncovering of a major (in)elastic channel, neglected in a previous analysis but confirmed by a recent experiment, resolves a long-standing experiment–theory disagreement concerning the branching ratio of the two electronic quenching channels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Transverse orbital angular momentum in the proton

Using the equations of motion of QCD and Lorentz invariance relations, we show a new, more direct way of obtaining the decomposition of the proton's quark transverse angular momentum into its spin and orbital components. The new decomposition can be understood as a twist-three relation, with the quark transverse spin described by the parton distribution g T . We find that the orbital component can be expressed in terms of a moment in the quark transverse momentum, k T , of the generalized transverse momentum-dependent distribution F 12 , or alternatively in terms of the twist-three generalized parton distributions H 2T and $\tilde{E}$ 2T .

Lorentz invariance relations↗

DOE OSTI2025

Bayesian model mixing with multireference energy density functional

Reliably predicting nuclear properties across the entire chart of isotopes is important for applications ranging from nuclear astrophysics to superheavy science to nuclear technology. To this day, however, all the theoretical models that can scale at the level of the chart of isotopes remain semiphenomenological. Because they are fitted locally, their predictive power can vary significantly; different versions of the same theory provide different predictions. Bayesian model mixing takes advantage of such imperfect models to build a local mixture of a set of models to make improved predictions. Earlier attempts to use Bayesian model mixing for mass table calculations relied on models treated at single-reference energy density functional level, which fail to capture some of the correlations caused by configuration mixing or the restoration of broken symmetries. In this study we have applied Bayesian model mixing techniques within a multireference energy density functional (MR-EDF) framework. We considered predictions of two-particle separation energies from particle number projection or angular momentum projection with four different energy density functionals—a total of eight different MR-EDF models. We used a hierarchical Bayesian stacking framework with a Dirichlet prior distribution over weights together with an inverse log-ratio transform to enable positive correlations between different models. We found that Bayesian model mixing provides significantly improved predictions compared to the participating models. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Two-electron interference in two-photon attosecond double ionization of neon

The pump-probe experiments enabled by x-ray free-electron lasers (XFEL) will allow us to directly observe correlated electronic motion with attosecond time resolution by detecting photoelectron pairs in coincidence. In helium, the transition between the nonsequential and sequential regime in two-photon double ionization (TPDI) is well explained by a virtual-sequential model. Much less is known, however, about the TPDI process in more complex atoms. Recently, we extended the virtual-sequential model to arbitrary light pulses [Chattopadhyay Phys. Rev. A 108, 013114 (2023)]. This extension employs multichannel scattering states for the single ionization of both the neutral and the ionized target, which we initially applied to helium. In the present study, we show that our extended virtual-sequential model reproduces the qualitative features of the angularly integrated observables with available experimental results for neon, a considerably more complex target. We observe an intriguing feature of inverted two-particle interference in the joint-energy distribution of Ne compared to He. Finally, this phenomenon, attributable to the presence of a final doubly ionized state with triplet symmetry coupled to the two photoelectrons, should be observable with current experimental technologies.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

Applying Noether's theorem to matter in the Milky Way: evidence for external perturbations and non-steady-state effects from Gaia Data Release 2

We apply Noether's theorem to observations of main-sequence stars from the Gaia Data Release 2 archive to probe the matter distribution function of the Galaxy. That is, we examine the axial symmetry of stars at vertical heights $z$, $0.2 \le |z| \le 3$ kpc, to probe the quality of the angular momentum $L_z$ as an integral of motion. The failure of this symmetry test would speak to a Milky Way, in both its visible and dark matter, that is not isolated and/or not in steady state. The left-right symmetry-breaking pattern we have observed, north and south, reveals both effects, with a measured deviation from symmetry of typically 0.5%. We show that a prolate form of the gravitational distortion of the Milky Way by the Large Magellanic Cloud, determined from fits to the Orphan stream by Erkal et al., 2019, is compatible with the size and sign of the axial-symmetry-breaking effects we have discovered in our sample of up to 14.4 million main-sequence stars, speaking to a distortion of an emergent, rather than static, nature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗