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DOE OSTI2024

All order factorization for virtual Compton scattering at next-to-leading power

We discuss all-order factorization for the virtual Compton process at next-to leading power (NLP) in the Λ QCD /Q and $\sqrt{-t}$/Q expansion (twist-3), both in the double deeply-virtual case and the single-deeply-virtual case. We use the soft-collinear efective theory (SCET) as the main theoretical tool. We conclude that collinear factorization holds in the double-deeply virtual case, where both photons are far of-shell. The agreement is found with the known results for the hard matching coefcients at leading order $α^0_s$, and we can therefore connect the traditional approach with SCET. In the single-deeply-virtual case, commonly called deeply virtual Compton scattering (DVCS), the contribution of non-target collinear regions complicates the factorization. These include momentum modes collinear to the real photon and (ultra)soft interactions between the photon-collinear and target-collinear modes. However, such contributions appear only for the transversely polarized virtual photon at the NLP accuracy and in fact it is the only NLP ~ (Λ QCD /Q) 1 ~ ( $\sqrt{-t}$/Q) 1 contribution in that case. We therefore conclude that the DVCS amplitude for a longitudinally polarized virtual photon, where the leading power ~ (Λ QCD /Q) 0 ~ ($\sqrt{-t}$/Q) 0 contribution vanishes, is free of non-target collinear contributions and the collinear factorization in terms of twist-3 GPDs holds in that case as well.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Desmearing two-dimensional small-angle neutron scattering data by central moment expansions

Resolution smearing is a critical challenge in the quantitative analysis of two-dimensional small-angle neutron scattering (SANS) data, particularly in studies of soft-matter flow and deformation using SANS. Here, we present a central moment expansion technique to address smearing in anisotropic scattering spectra, offering a model-free desmearing methodology. By accounting for directional variations in resolution smearing and enhancing computational efficiency, this approach reconstructs desmeared intensity distributions from smeared experimental data. Computational benchmarks using interacting hard-sphere fluids and Gaussian chain models validate the accuracy of the method, while simulated noise analyses confirm its robustness under experimental conditions. Experimental validation using rheological SANS data from shear-induced micellar structures demonstrates the practicality and effectiveness of the proposed algorithm. The desmearing technique provides a powerful tool for advancing the quantitative analysis of anisotropic scattering patterns, enabling precise insights into the interplay between material microstructure and macroscopic flow behavior.

anisotropic scattering spectra↗

DOE OSTI2025

Exploring the Nucleon Structure via Deep Electroproduction Processes

Understanding the internal structure of the nucleon is a fundamental goal of modern physics, which aims at a comprehensive framework describing the internal dynamics of quarks and gluons. Among other structure functions, Generalized Parton Distributions (GPDs) offer a powerful framework for describing the nucleon dynamics by correlating the longitudinal momentum and the transverse position of its internal partons. Such a correlation provides a three-dimensional picture of the nucleon and enables access to fundamental properties, including the internal pressure distributions and the parton’s angular momentum contribution to the nucleon's total spin, thereby playing a central role in resolving the nucleon spin puzzle. At the Thomas Jefferson National Facility (JLab), polarized electron beam experiments allow for probing GPDs through the measurement of hard exclusive processes. Among the cleanest experimental channels, we find the electro-production of a real photon through the Deeply Virtual Compton Scattering (DVCS) mechanism. The first data-taking period of the CLAS12 program, taking place in 2018, allowed for unique DVCS Beam Spin Asymmetry (BSA) measurements in the phase space covered by a 10.6 GeV polarized electron beam impinging on an unpolarized liquid hydrogen target. Although detecting all final-state particles ensures exclusivity of the process, conservation laws indicate that it is not mandatory. I adopt an approach omitting the direct detection of the recoil proton, providing a simplified yet effective event selection strategy that boosts statistics and gives access to a larger phase space sensitive to the underlying GPD dynamics through BSA and cross section measurements. The Double DVCS (DDVCS) process promises a dedicated mapping of GPDs. Contributing to the electro-production of a lepton pair cross-section, the DDVCS reaction extends DVCS by allowing the final-state photon to be virtual, enriching the kinematic phase space and providing unique access to the internal correlations encoded by GPDs. A feasibility study is conducted to assess the potential of future DDVCS measurements at Jefferson Lab and the future Electron-Ion Collider (EIC). While Jefferson Lab will provide DDVCS measurements in the valence region through the SoLID$\mu$ and $\mu$CLAS12 experimental projects, in the long term, the EIC will provide complementary measurements in the sea region, both accessing unprecedented information about GPDs in a phase space region otherwise inaccessible. Taken together, these investigations demonstrate both the current capabilities and future opportunities for probing GPDs through exclusive processes. The experimental analysis of DVCS at CLAS12 provides precise measurements within an established framework, while the phenomenological study of DDVCS opens the door to richer and more comprehensive explorations with future detectors and facilities.

Alvarado, Juan [Université Paris-Saclay: Gif-sur-Y↗

DOE OSTI2026

Probing the axion-electron coupling with NuSTAR observations of galaxies

We search for the existence of ultralight axions coupling to electrons and photons using data from the NuSTAR telescope directed toward the galaxies M82, M87, and M31. We focus on electron bremsstrahlung and Compton scattering for axion production in stars, summing over the stellar populations found in the target galaxies when computing the axion luminosity. We then compute the hard x-ray signal that arises from the conversion of these axions to photons in each galaxy’s magnetic fields, inferred from analog galaxies in cosmological magnetohydrodynamic simulations. Analyzing NuSTAR data toward these galaxies between roughly 20 to 70 keV, we find no evidence for axions and set leading constraints on the combined axion-electron and axion-photon coupling at the level of |𝑔 𝑎⁢𝑒⁢𝑒 ×𝑔 𝑎⁢𝛾⁢𝛾 | ≲ 8.3 ×10 −27 GeV −1 for 𝑚 𝑎 ≲ 10 −10 eV at 95% confidence, with M82 providing the most stringent constraints.

Axion-like particles↗

DOE OSTI2025

Super-resolution stimulated X-ray Raman spectroscopy

Propagation of intense X-ray pulses through dense media has led to the observation of phenomena such as atomic X-ray lasing, self-induced transparency and stimulated X-ray Raman scattering (SXRS)4. SXRS has been long predicted as a means to launch and probe valence-electron wavepackets and as a building block for nonlinear X-ray spectroscopies. However, experimental observations of SXRS to date have not provided spectroscopic information, and theoretical modelling has largely implemented hard-to-realize phase-coherent attosecond pulses. Here we demonstrate SXRS with spectroscopic precision, that is, detection of valence-excited states in neon with a near Fourier-limited joint energy–time resolution of 0.1 eV–40 fs. We used a new covariance analysis between statistically spiky broadband incident X-ray and scattered X-ray Raman pulses. Using 18,000 single shots, we beat not only the incident (about 8 eV) bandwidth but also the approximately 0.2 eV instrumental energy resolution, thus creating super-resolution conditions, in analogy to super-resolved fluorescence microscopy. Our experimental results, supported by ab initio propagation simulations, reveal the competition between lasing in the ion and stimulated Raman scattering in the neutral. We demonstrate enhanced signal collection efficiency and a broad excitation window, surpassing spontaneous Raman efficiencies by orders of magnitude. This stochastic SXRS approach represents a first step towards tracking elementary events that determine chemical outcomes.

nonlinear x-ray spectroscopy↗

DOE OSTI2025

Electronic and magnetic properties of hole-doped topological kagome Fe 1−𝑥 ⁢Mn 𝑥 ⁢Sn thin films

We have investigated the electronic and magnetic structures of topological kagome Fe 1−𝑥 ⁢Mn 𝑥 ⁢Sn (0 ≤ 𝑥 ≤ 0.3) thin films via neutron diffraction, electronic transport measurements, and ab initio density functional theory (DFT) to understand the interplay between hole doping, magnetism, and the electronic structures. Temperature-dependent neutron diffraction measurements on parent FeSn reveal the Néel temperature to be 𝑇 N ∼ 355 K and the underlying A-type antiferromagnetic ordering is associated with a wave vector 𝒒 = (001/2). Upon Mn doping to 𝑥 = 0.15, 𝑇 N decreases slightly while the magnetic ordering vector remains the same. Resistivity measurements show metallic characteristics and in-plane anisotropy down to 10 K for all the investigated samples. The effects of hole doping are mapped in terms of electronic ground state calculations via DFT which show that the Dirac point is moved closer to the Fermi level (𝐸 F ) and the flat bands get pushed away from 𝐸 F upon hole doping. However, a comparison between hole-doped Fe 1−𝑥⁢ Mn 𝑥⁢ Sn and electron-doped Fe 1−𝑥 ⁢Co 𝑥 ⁢Sn indicates that the Néel temperature does not scale with the position of 𝐸 F relative to the flat band. Furthermore, our results establish the antiferromagnetic state of FeSn and Fe 1−𝑥 ⁢Mn 𝑥⁢ Sn films at room temperature, laying the groundwork for future studies of magnetism in kagome heterostructures.

36 MATERIALS SCIENCE↗

DOE OSTI2025

QCD–Gravity Double Copy in Regge Asymptotics: From $2\rightarrow n$ Amplitudes to Radiation in Shockwave Collisions

This paper discusses multi-particle production in QCD and in gravity at ultrarelativistic energies, their double-copy relations, and strong parallels in emergent shockwave dynamics. Dispersive techniques are applied to derive the BFKL equation for multi-gluon production in Regge asymptotics. Identical methods apply in gravity and are captured by a gravitational Lipatov equation. The building blocks in both cases are Lipatov vertices and reggeized propagators satisfying double-copy relations; in gravity, Weinberg’s soft theorem is recovered as a limit of the Lipatov framework. BFKL evolution in QCD generates wee parton states of maximal occupancy characterized by an emergent semi-hard saturation scale. Renormalization group equations in the Color Glass Condensate (CGC) EFT describe wee parton correlations and their rapidity evolution. A shockwave picture of deeply inelastic scattering and hadron–hadron collisions follows, with multi-particle production described by Cutkosky’s rules in strong time-dependent fields. Gluon radiation in the CGC EFT has a double copy in gravitational shockwave collisions, with a similar correspondence applicable between gluon and graviton shockwave propagators. Possible extensions of this semi-classical double copy are outlined for computing multi-particle production in gravitational shockwave collisions, self-force and tidal contributions, and classical and quantum noise in the focusing of geodesics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Evidence of short chains in liquid sulfur

High energy x-ray pair distribution function measurements show the average coordination number of the first shell in liquid sulfur is 1.86 ± 0.04 across the λ-transition, not precisely 2.0 as widely accepted. This indicates that upon melting, liquid sulfur does not comprise solely of S 8 rings but also possesses a significant number of short chains. Intensities of the pre-peak and first diffraction peak of the x-ray structure factor and third peak height of the pair distribution function all show deviations at the λ-transition temperature T λ , associated with the break-up of S 8 rings and the start of oligomer polymerization. A significant number of non-bonded or loosely bonded “interstitial atoms,” with an average coordination number of 0.20 ± 0.005, are also observed in the so-called “forbidden zone” between the first and second shells upon melting. The number of interstitial atoms is found to decrease to a minimum at the λ-transition, but the majority persist into the high temperature polymerized liquid. Furthermore, the existence of short chains and nearby interstitial atoms represent the two main factors required to initiate the S 8 -ring to chain transition, as proposed by recent molecular dynamics simulations.

Chemical bonding↗

DOE OSTI2025

Stimulating β -Series Precipitation in Mg–Nd Alloys Via Microalloying: A Comparison of Electron Microscopy and Small-Angle Scattering Techniques

The Mg–Nd alloy system is of particular interest in the development of high-strength, lightweight structural alloys due to the formation of strengthening metastable Mg–Nd β-series precipitates during heat treatment. The strengthening is primarily provided by a combination of the β''' and β 1 precipitation. It is therefore important to understand how the precipitation behavior can be enhanced by other common alloying elements. In this work, the effects of 0.2 wt pct Zn and Ca on β-series precipitation were studied. Small-angle/ultra-small-angle X-ray scattering (SAXS/USAXS) techniques in combination with scanning transmission electron microscopy (STEM) were used to study the evolution of precipitation microstructure. Here, it is found that the Zn additions refine the precipitates, leading to an increase in hardness with aging at 200 °C. On the other hand, the Ca additions result in an acceleration in the formation of larger β 1 precipitates and chains which provides less strengthening. The β 1 chains are surrounded by precipitate-free zones (PFZs) that further contribute to the decreases in hardness observed in the over-aged condition. This paper demonstrated that SAXS/USAXS provides a powerful tool for an in situ study of the early stages of precipitation in the Mg–Nd-based alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2026

pyDiSCaMB : enabling the use of multipolar scattering factors in Phenix

Multipolar scattering models, such as the transferable aspherical atom model, account for atomic chemical interactions and provide a more accurate representation of experimental data. However, the simpler independent atom model (IAM), which assumes non-interacting atoms, is the only model available in the most widely used macromolecular refinement programs. This is primarily because IAM offers a hard-to-beat combination of computational efficiency and modelling power at typical macromolecular resolutions. By contrast, more accurate multipolar modelling has historically been limited due to its computational cost and the absence of an interface between software capable of calculating structure factors and gradients based on multipolar models and software designed for macromolecular refinement. This work introduces pyDiSCaMB , a Python software package designed to integrate between the computational crystallography toolbox ( cctbx ) and the quantum crystallography library DiSCaMB ( Densities in Structural Chemistry and Molecular Biology ), thus enabling multipolar scattering models in Phenix 's toolkit. The implementation, features and capabilities of pyDiSCaMB are presented, the runtimes for the calculation of structure factor and target gradients with respect to atomic parameters are explored, and Fourier images of electrostatic potential, electron density and deformation maps are computed as illustrative examples. The pyDiSCaMB library will make multipolar modelling widely available to the structural biology community, potentially transforming refinement and model-building for both crystallography and cryogenic electron microscopy (cryoEM).

MATTS data bank↗

DOE OSTI2025

Controlled Shifts of X-ray Emission Lines Measured with Transition Edge Sensors at the Advanced Photon Source

The measurement of shifts in the energy of X-ray emission lines is important for understanding the electronic structure and physical properties of materials. In this study, we demonstrate a method using a synchrotron source to introduce controlled eV-scale shifts of a narrow line in between fixed-energy fluorescence lines. We use this to characterize the ability of a hard X-ray superconducting Transition Edge Sensor (TES) array to measure line shifts. Fixed fluorescence lines excited by higher harmonics of the monochromatic X-ray beam are used for online energy calibration, while elastic scattering from the primary harmonic acts as the variable energy emission line under study. We use this method to demonstrate the ability to track shifts in the energy of the elastic scattering line of magnitude smaller than the TES energy resolution, and find we are ultimately limited by our calibration procedure. The method can be applied over a wide X-ray energy range and provides a robust approach for the characterization of the ability of high-resolution detectors to detect X-ray emission line shifts, and the quantitative comparison of energy calibration procedures.

Guruswamy, Tejas (ORCID:0000000241656765)↗

DOE OSTI2025

Non-Equilibrium Effects in Quantum Magnets

While most often the state of a material will tend toward an equilibrium determined by its environment, there are many cases of scientific and technological interest where materials are manipulated to be or are found in non-equilibrium configurations. For example, data can be stored in hard drives by deliberately altering the magnetic orientation in a material to store information in non-equilibrium pattern. In this project, the main goals were studies of non-equilibrium properties of quantum magnets using neutron scattering as the primary experimental method. Neutron scattering allows characterization of magnetic correlation lengths sensitive to the presence of defects. It can also be used to distinguish equilibrium from non-equilibrium states via energy transfer rates. Typical bulk state magnetization relaxation times are too short to perform many neutron scattering measurements of interest. To enable the study of non-equilibrium conditions, materials with longer magnetic relaxation times were targeted. CoNb 2 O 6 was used in two experiments related to non-equilibrium physics. In the first, evidence for defects created via the Kibble-Zurek mechanism (KZM) was sought by quenching across a magnetic field-dependent phase transition. Somewhat unexpectedly, clear evidence for KZM-induced defects was absent. Additional measurements of CoNb 2 O 6 were made to better characterize its crystal field and other properties to provide a better theoretical understanding to enable more effective non-equilibrium physics measurements. In another project, LiHo 0.45 Y 0.55 F 4 was used to compare a quantum annealing protocol to a thermal annealing one since magnetic fields can be used to control the thermal fluctuations in LiHo 0.45 Y 0.55 F 4 . In addition, a new pulsed magnet power supply and new techniques were developed suitable for neutron scattering experimental environments to enable faster magnetic field changes for producing non-equilibrium conditions. The power supply developed for this project has wider technological applications in addition to faster magnetic field ramps.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Exciton thermalization dynamics in monolayer MoS2: A first-principles Boltzmann equation study

Understanding exciton thermalization is critical for optimizing optoelectronic and photocatalytic processes in many materials. However, it is hard to access the dynamics of such processes experimentally, especially on systems such as monolayer transition metal dichalcogenides, where various low-energy excitations pathways can compete for exciton thermalization. Here, we study exciton dynamics due to exciton-phonon scattering in monolayer MoS2 from a first-principles, interacting Green's function approach, to obtain the relaxation and thermalization of low-energy excitons following different initial excitations at different temperatures. We find that the thermalization occurs on a picosecond time scale at 300 K but can increase by an order of magnitude at 100 K. The long total thermalization time, owing to the nature of its excitonic band structure, is dominated by slow spin-flip scattering processes in monolayer MoS2. In contrast, thermalization of excitons in individual spin-aligned and spin-anti-aligned channels can be achieved within a few hundred fs when exciting higher-energy excitons. We further simulate the intensity spectrum of time-resolved angle-resolved photoemission spectroscopy experiments and anticipate that such calculations may serve as a map to correlate spectroscopic signatures with microscopic exciton dynamics.

Chan, Yang-hao↗

DOE OSTI2024

Enhanced Machine-Learning Flow for Microwave-Sensing Systems for Contaminant Detection in Food

The presence of foreign bodies in packaged food is a serious concern for both fnal consumers (allergies, injuries, choking) and food manufacturers (reputation and economic losses). In particular, low-density plastics, glass and wood splinters are hard to detect even by the most advanced X-ray imagers. One solution is Machine-Learning-based Microwave Sensing (MLMWS): a non-invasive, contactless, and real-time method which uses a machine-learning (ML) classifer to analyze the scattered microwaves from the irradiated target object. In this paper, we want to extend our previous work about contaminant detection in cocoa-hazelnut spread jars by proposing an enhanced ML flow to increase the accuracy of the ML classifier. For the first time in this case study, we use a multi-class classifier, we train it with scattering parameters measured at multiple microwave frequencies, with a new pre-processing scaler, data augmentation, quantization-aware training and a pruning schedule. The results show a contaminant detection multi-class accuracy of 94.167% with a latency of 26 µs when targeting an AMD/Xilinx Kria K26 FPGA. Finally, we released our datasets publicly to OpenML.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Transverse energy-energy correlators in the color-glass condensate at the electron-ion collider

We investigate the transverse energy-energy correlators (TEEC) in the small- x regime at the upcoming Electron-Ion Collider (EIC). Focusing on the back-to-back production of electron-hadron pairs in both e p and e A collisions, we establish a factorization formula given in terms of the hard function, quark distributions, soft functions, and TEEC jet functions, where the gluon saturation effect is incorporated. Numerical results for TEEC in both e p and e A collisions are presented, together with the nuclear modification factor R A . Our analysis reveals that TEEC observables in deep inelastic scattering provide a valuable approach for probing gluon saturation phenomena. Our findings underscore the significance of measuring TEEC at the EIC, emphasizing its efficacy in advancing our understanding of gluon saturation and nuclear modifications in high-energy collisions. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

DOE OSTI2025

Effective field theory factorization for diffraction

We derive a factorization formula for coherent and incoherent ep diffraction using the soft collinear effective theory, utilizing multiple power expansion parameters to handle different kinematic regions. This goes beyond the known hard-collinear diffractive factorization to address the small-x Regge dynamics and Pomeron exchange from first principles. The effective field theory analysis also uncovers and factorizes an important irreducible incoherent background generated by color-nonsinglet exchange, dubbed “quasi-diffraction”, for which we calculate the associated Sudakov suppression. For unpolarized scattering we show that there are four diffractive structure functions at leading power, and point out the importance of studying ${F}_{3,4}^D$ through asymmetries, in addition to ${F}_{2,L}^D$. For the quasi-diffractive background, we make model independent predictions for ratios of the corresponding structure functions in a perturbative kinematic region. Our analysis also makes predictions for six leading-power spin-dependent structure functions. Finally, we provide connections to diffractive parton distributions, and assess the Ingelman-Schlein model. Our work lays a path for further QCD-based studies of diffraction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Nanoscale ultrafast lattice modulation with a free-electron laser

Ultrafast optical laser-based techniques have enabled the probing of atomistic processes at their intrinsic temporal scales with femto- and attosecond resolution. However, the long wavelengths of optical lasers have prevented their interrogation and manipulation with nanoscale spatial specificity. Advances in hard X-ray free-electron lasers have enabled progress in developing X-ray transient-grating spectroscopy, a technique that aims to coherently control elementary excitations with nanoscale X-ray standing waves. Thus far, the realization of this technique at the nanoscale has been a challenge. Here we demonstrate X-ray transient-grating spectroscopy with spatial periods of the order of 10 nm via the subfemtosecond synchronization of two hard X-ray pump pulses at a precisely controlled crossing angle. This creates a thermal grating and preferentially excites coherent longitudinal acoustic phonon modes with the transient-grating wavevector. On probing with a third, variably delayed, X-ray pulse with the same photon energy, time-and-wavevector-resolved measurements of the modulation of the induced scattering intensity provide evidence of ballistic thermal transport at nanometre scales. Finally, these results highlight the potential of X-ray transient gratings as a powerful platform for studying nanoscale transport in condensed matter and the coherent control of nanoscale dynamics.

nonlinear optics↗

DOE OSTI2026

Ultrafast x-ray imaging of coherently controlled molecular dynamics in real space and time

Coherent control aims to manipulate chemical processes on the latent length and timescales of atoms and bonds, scales that are intrinsic to molecular dynamics but not directly resolved by most experimental probes. As a result, existing coherent-control experiments, which overwhelmingly rely on spectroscopic observables, leave a crucial blind spot: the direct, real-space recovery of all atomic and molecular rearrangements in response to coherently controlled excitations. Here, we overcome this limitation by integrating a Tannor-Kosloff-Rice pump-control-probe scheme with ultrafast X-ray scattering to capture snapshots of the wavepacket motion in a benchmark molecular system. We demonstrate this by photoexciting diatomic iodine vapor with a visible pump pulse, selectively steering the wavepacket toward ground-state recombination or dissociative pathways with a time-delayed near-IR control pulse, and recording the dynamics with angstrom and femtosecond precision with an ultrashort hard X-ray probe pulse. By comparing these structural observations with numerical solutions of the time-dependent Schrödinger equation, we reveal how coherent control actively reshapes the molecular charge density distribution. Our results pave the way for leveraging structural feedback as a control handle and provide a fundamental microscopic visualization of quantum decoherence and energy redistribution at the atomic level.

Hopper, Thomas R. [SLAC National Accelerator Labor↗