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DOE OSTI2026

Startup regime of high-efficiency tapering-enhanced FEL oscillator

In this paper, we present a design of a high-efficiency high-gain free-electron laser oscillator based on the use of a strongly tapered undulator for extracting energy from high-brightness electron beams. We provide an analytical model of the setup followed by numerical simulations for lasing at the wavelength of 13.5 nm. We discuss the optimization of the system in steady state and the conditions necessary for the pass-per-pass buildup of the power from shot noise level. We propose the use of fast phase shifters as a way to accelerate the buildup. Finally, we present time-dependent simulations of the oscillator and discuss the role of spectral filtering. The optimized working point yields a total energy conversion efficiency from the electron beam to output radiation above 1% at the wavelength of 13.5 nm.

Beam dynamics↗

DOE OSTI2025

Effect of interparticle fields and radiation reaction on beam dynamics

The dynamics of relativistic particles in an intense electromagnetic field can be described by the Landau-Lifshitz (LL) equation, where the radiation reaction (RR) is accounted for via a self-force, and interparticle fields are often neglected as an approximation. However, the inclusion of interparticle fields is necessary to ensure energy-momentum conservation, particularly during coherent emission. Here we present (i) an analytical proof showing that the energy-momentum conservation law of the Hamilton-Rohrlich-Dirac action, which is divergence free and describes a generic system of interacting charges, respects causality and provides physically sensible results; (ii) a simple generalization of the LL equation for many particles evaluated as a function of the total field, i.e., the sum of the external and interparticle fields. By performing first-principles numerical simulations of a neutral, relativistic bunch of electrons and positrons (e − /e + ) colliding with a laser pulse, this theory is shown to satisfy energy-momentum conservation when interparticle fields and RR are simultaneously taken into account; and (iii) the combined effect of interparticle fields and RR primarily affects the tail of the particle energy distribution. Additionally, our first-principles simulations show that the effect of interparticle fields on beam energy loss becomes smaller when most of the radiated energy is incoherent.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Framework for X-ray mirror surface shape fitting

For accurate characterization of grazing-incidence X-ray mirrors, we present a comprehensive framework to fit measured surface shapes (either slope or height) of X-ray mirrors used in synchrotron radiation and free-electron laser facilities. We summarize the closed-form expressions of some typical surface shapes of X-ray mirrors including elliptic cylinders, hyperbolic cylinders, ellipsoids, hyperboloids, and diaboloids. This framework is composed of four layers: definition of standard shapes with closed-form expressions, generation of theoretical surface with pose parameters (six degrees of freedom defining an object's position and orientation relative to a coordinate system), parameter optimization with the ability to select which parameters are fit and which are held constant, and the development of user-friendly fitting function wrappers for particular fitting tasks. A few practical fitting examples are demonstrated to verify the effectiveness of the proposed fitting framework. We discuss the physical meanings of the fitting parameters, and provide several examples using the elliptic cylinder and ellipsoid shapes to highlight some features of the framework. Moreover, we provide the presented framework as open-source codes (MATLAB and Python codes available at https://github.com/nsls2omf/xmf) to the community to encourage academic collaboration and further improvements.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Agentic artificial intelligence for multistage physics experiments at a large-scale user facility particle accelerator

We present a language-model-driven agentic artificial intelligence (AI) system to autonomously execute multistage physics experiments on a production synchrotron light source. Implemented at the Advanced Light Source particle accelerator, the system translates natural language user prompts into structured execution plans that combine archive data retrieval, control-system channel resolution, automated script generation, controlled machine interaction, and analysis. In a representative machine physics task, we show that preparation time was reduced by 2 orders of magnitude relative to manual scripting even for a system expert, while operator-standard safety constraints were strictly upheld. Core architectural features, plan-first orchestration, bounded tool access, and dynamic capability selection, enable transparent, auditable execution with fully reproducible artifacts. These results establish a blueprint for the safe integration of agentic AI into accelerator experiments and demanding machine physics studies, as well as routine operations, with direct portability across accelerators worldwide and, more broadly, to other large-scale scientific infrastructures.

Accelerator/storage ring control systems↗

DOE OSTI2025

Beam dynamics in a storage ring with a free-electron laser

In this paper, we study the dynamics of the electron beam in a diffraction limited storage ring with a high-gain free-electron laser. We present in detail the design, including lattice, dynamic aperture, intrabeam scattering, and coherent synchrotron radiation. The simulation of the electron storage ring combined with the free-electron laser is carried out until the electron beam reaches its equilibrium. We find that the initial exponential radiation power is reduced approximately to linear with respect to the undulator length due to the large increase of the energy spread from the free-electron laser.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Attosecond inner-shell lasing at ångström wavelengths

Since the invention of the laser, nonlinear effects such as filamentation, Rabi cycling and collective emission have been explored in the optical regime, leading to a wide range of scientific and industrial applications. X-ray free-electron lasers (XFELs) have extended many optical techniques to X-rays for their advantages of ångström-scale spatial resolution and elemental specificity. An example is XFEL-driven inner-shell Kα 1 (2p 3/2 → 1s 1/2 ) X-ray lasing in elements ranging from neon to copper, which has been used for nonlinear spectroscopy and development of new X-ray laser sources. Here, in this study, we show that strong lasing effects similar to those in the optical regime can occur at 1.5–2.1 Å wavelengths during high-intensity (>10 19 W cm −2 ) XFEL-driven Kα 1 lasing of copper and manganese. Depending on the temporal XFEL pump pulse substructure, the resulting X-ray pulses (about 10 6 −10 8 photons) can exhibit strong spatial inhomogeneities and spectral splitting, inhomogeneities and broadening. Three-dimensional Maxwell–Bloch calculations show that the observed spatial inhomogeneities result from X-ray filamentation and that the broad spectral features are driven by sub-femtosecond Rabi cycling. Our simulations indicate that these X-ray pulses can have pulse lengths of less than 100 attoseconds and coherence properties that provide opportunities for quantum X-ray optics applications.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Emergence of pseudoresonance in high-intensity resonant inelastic x-ray scattering

We report resonant inelastic x-ray scattering (RIXS) spectra of neon atoms interacting with intense x-ray pulses generated using an x-ray free-electron laser (XFEL). We find that an unexpected peak emerges near the 𝐾⁢𝛼 line of Ne, which does not coincide with any physical resonances of neon ions. We perform theoretical calculations based on a quantum-state-resolved rate-equation approach with x-ray-induced processes including possible resonant excitations. Our dynamics simulations demonstrate that a sequence of multiple resonant photoabsorption events are involved and the interplay of those multiple resonances in combination with the relatively large spectral bandwidth of XFEL radiation leads to the emergent resonance-like structure at a position where no resonances exist. Our finding offers critical guidance for future applications of high-intensity RIXS at XFEL facilities.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

New perspectives on materials and device dynamics using time-resolved full-field diffraction X-ray imaging

Understanding how materials evolve during synthesis, processing, or device operation requires experimental access to structural dynamics across wide ranges of length and time scales, often in bulk samples or even within packaged devices. Time-resolved full-field diffraction X-ray microscopy has recently emerged as a powerful way to meet this need by combining the penetration and structural sensitivity of X-ray diffraction with objective-lens-based magnification, sensitive high-resolution X-ray imaging detectors, and pump-probe and real-time imaging strategies. Advances in full-field X-ray diffraction microscopy, often termed dark-field X-ray microscopy (DFXM), enable simultaneous imaging of extended fields of view while retaining crystallographic selectivity. Time-resolved DFXM promises to enable advances in materials processing and dynamics, electrochemical and photochemical processes, and the design of electronic devices. This Perspective summarizes the key instrumental concepts that define the performance of these methods, including the choice of imaging optics, detector considerations, and the impact of source time structure at synchrotron light sources and X-ray free-electron lasers (XFELs). We discuss the simultaneous use of complementary imaging modes that are increasingly used in practice. The early demonstrations of the potential of time-resolved DFXM include real-time defect and grain-boundary dynamics during metal annealing, stroboscopic imaging of functional devices with high strain sensitivity, and ultrafast pump-probe implementations at XFELs that directly visualize acoustic-wave propagation and energy dissipation in bulk crystals.

Dark-field X-ray microscopy↗

DOE OSTI2026

Detector alignment for X-ray crystallography using Millepede-II

I describe a method for accurately refining the geometrical parameters of segmented X-ray area detectors on the basis of serial crystallography data, using 'Millepede' – an algorithm created for a very similar problem in high-energy physics. The Millepede method for serial crystallography builds on the approach of Brewster et al. [Acta Cryst. (2018), D74, 877–894], in which the detector parameters are refined simultaneously with the parameters for each individual crystal. This accounts for the mutual dependency between the parameters and thereby avoids the bias and slow convergence problems that have afflicted older approaches in which the deviations between observed and calculated Bragg peak positions were taken directly as the updates for the detector panel positions. The Millepede method uses the special structure of the least-squares normal equations to reduce them to a much smaller form that can be solved very quickly, even compared with the sparse matrix methods used previously. This makes it practical to refine the detector geometry frequently and thereby maintain accurate calibration without specialized alignment campaigns. Tilts of detector panels out of the plane can be reliably refined, as can the overall distance of the detector in the beam direction. With a simulated test case, the new method produced panel shifts within 7% of the correct values with only one iteration, and produced almost exactly correct shifts after a second iteration. A simulated out-of-plane panel rotation was correctly determined to within 0.001°. Applied to experimental data from an X-ray free-electron laser, the method increased the indexable fraction of frames from 30% to 91% in a single iteration, and to 96% after two further iterations. Computing the geometry updates on the basis of 2060 crystals took only 0.819 s on desktop computing hardware, including the time taken to read the required data from disk. The scaling was found to be very close to linear for up to 100 980 sets of crystal parameters, which took only 78.2 s to process under the same conditions. The method has been applied as part of a real-time feedback system at a synchrotron radiation beamline, in which an out-of-plane detector tilt of 0.04° was detected and corrected. Possible further applications are also described here.

Millepede-II↗

DOE OSTI2025

Advancing X-ray quantum imaging through Monte-Carlo simulations

Imaging with X-rays poses fundamental limits due to radiation damage of the highly energetic photons. This becomes problematic for sensitive biological systems such as subcellular structures. Lowering the radiation dose, without sacrificing the signal-to-noise ratio, would be desirable for any kind of imaging modalities involving X-rays. To achieve this goal, quantum imaging with entangled X-ray photons constitutes a promising route. Production of biphotons have been demonstrated in the X-ray regime by the process of Spontaneous Parametric Down-Conversion (SPDC). However, compared to SPDC in the regime of visible light, the production rate for X-ray biphotons is extremely low. With the introduction of new high average brightness X-ray sources, such as 4th generation synchrotrons and high repetition rate Free-Electron X-ray Lasers (XFEL), quantum imaging may become practical. We introduce a ray tracing approach using Monte-Carlo sampling, specifically designed for quantum imaging with entangled X-ray photons generated by SPDC. By simulation, the superior image quality of quantum over classical imaging methods is demonstrated using realistic experimental conditions available at high repetition rate XFELs. With these simulations, we can efficiently assist the design of future experiments at beam lines, which can substantially accelerate the advancement of X-ray quantum imaging and reduce costs.

Entangled Photons↗

DOE OSTI2025

Observation of early events in the photoactivation of Myxobacterial phytochrome using time-resolved serial femtosecond crystallography

Myxobacteria are non-photosynthetic, soil-dwelling bacteria distinguished by a multicellular stage in their life cycle known as fruiting bodies that are stimulated by light. Myxobacterial phytochromes are candidates for the perception of red-light. The mechanism how light is perceived and converted to a physiological response is unknown. Here, time-resolved serial femtosecond crystallographic (TR-SFX) experiments were conducted on microcrystals of the photosensory core module of the Stigmatella aurantiaca bacteriophytochrome 2 (SaBphP2). Initial events of the Z to E isomerization reaction of the covalently bound, open-chain tetrapyrrole biliverdin (BV) chromophore were determined. At 3 ps after light activation, the BV ring-D assumes a configuration needed for the isomerization. At 100 ps, a mixture of BV in the Z or E configuration is observed in subunit A, while in the other subunit the chromophore remains in the Z configuration. In conjunction with prior results, these structures reveal the molecular mechanism of phytochrome activation in the photomorphogenesis of the myxobacteria and provide the molecular foundation for physiological responses to red light in other bacteria.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Imaging Three-Dimensional Molecular Structure and Dynamics with Multiparticle Covariance and Cumulant Coulomb Explosion Analysis

Coulomb explosion imaging (CEI) provides a direct means of imaging molecular geometry by correlating fragment ion momenta following the fragmentation of a molecular polycation. Here, we demonstrate the use of three-body covariance and four-body cumulant analysis to extract three-dimensional (3D) structural information from the X-ray-induced Coulomb explosion of tert-butyl iodide (C4H9I). Site-selective ionization at the iodine 4d edge with intense femtosecond soft X-ray pulses from an X-ray free-electron laser (XFEL) enables rapid charge buildup and molecular breakup. By correlating ionic fragments in the molecular frame, we isolate complete dissociation channels and reveal subtle structural changes, such as umbrella-type motion of the branched alkyl chain, during the ionization process. Comparison with point-charge simulations of the Coulomb explosion shows close agreement, validating the approach. Furthermore, these results establish covariance/cumulant mapping as a powerful strategy for imaging complex three-dimensional molecular structures and point the way toward time-resolved CEI using both XFEL and tabletop sources for capturing ultrafast structural dynamics.

Imaging↗

DOE OSTI2026

Redirection and reshaping of intense extreme-ultraviolet radiation

The goal to control short-wavelength radiation for the investigation and manipulation of ultrafast dynamics in quantum systems coevolves with the growing availability of extreme-ultraviolet (XUV) and x-ray sources from high-harmonic generation and free-electron lasers. Here, we present an XUV spatio-spectral phase modulator based on an intense XUV laser beam propagating through an optically thick resonant target, introducing dispersion profile variations around the resonance both perpendicular to and along the laser propagation direction. The resulting dipole radiation gets spectrally reshaped and becomes more divergent as compared to the original beam in the far field. As an experimental demonstration, the intense-XUV–induced double-peak off-axis structure in the far-field spectrum obtained at the Free-Electron Laser in Hamburg (FLASH) shows indications of the underlying XUV-driven Rabi dynamics and resonant pulse propagation effects. The presented work highlights a ubiquitous phenomenon occurring when an intense laser beam passes through a resonant medium.

He, Yu [Max-Planck-Institut für Kernphysik, Heidel↗

DOE OSTI2026

Over 8 hours of continuous operation of a free-electron laser driven by a laser-plasma accelerator

Since the emergence of laser-plasma accelerators (LPAs), substantial work has been dedicated to using LPAs to drive free-electron lasers (FELs) for a broad range of applications. Despite recent breakthroughs, which have proven the fundamental feasibility of operating FELs with an LPA source, stable FEL operation over multiple hours without operator input had yet to be achieved. In this work, we report significant improvements to the stability of a hundred terawatt laser system, resulting in successful demonstration of reliable, long-term operation of an LPA-driven FEL in the self-amplified spontaneous emission (SASE) regime at 420 nm. The LPA source delivered 100 MeV electron beams at 1 Hz with high stability over more than 10 h, enabling over 8 h of continuous FEL operation without operator input. The acquired data were subsequently used to investigate correlations between the measured undulator radiation and parameters of the drive laser, plasma source, and electron beam. The revealed connections between LPA and FEL performance gave important additional insights into ways to further improve and stabilize the system, thus demonstrating the capability of our setup to serve as a powerful platform for future studies of LPA-driven FEL operation. The one-of-a-kind integration of multiple stabilization concepts onto the LPA facility discussed in this manuscript yielded significant accelerator and light source improvements (with residual correlations suggesting even more is possible), which will positively impact LPA applications at large.

Kohrell, Finn [Lawrence Berkeley National Laborato↗

DOE OSTI2026

Compression rate effects on the Bi-III stability field in dynamic diamond anvil cell XFEL studies of bismuth

This study aims to resolve conflicting observations of bismuth’s high-pressure phase transitions across static, intermediate, and shock compression regimes. We probed its high-pressure structural sequence using the dynamic diamond anvil cell with and time-resolved X-ray diffraction with microsecond resolution at an X-ray free-electron laser. At room temperature and pressures up to 20 gigapascals, bismuth evolves through the same structural sequence previously identified under static compression. However, the transformation behavior differs in important ways under dynamic loading. In particular, the transition from the incommensurate intermediate-pressure phase to the high symmetry high pressure phase begins at pressures about 2 to 4 gigapascals lower than in static experiments, and the onset of this transformation depends on the compression rate. As a result, the stability field of the intermediate-pressure phase is reduced under rapid compression. Our results suggest that at sufficiently fast loading rates the intermediate phase may be bypassed entirely, consistent with previous shock-compression observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Femtosecond temperature measurements of laser-shocked copper deduced from the intensity of the x-ray thermal diffuse scattering

We present 50-fs, single-shot measurements of the x-ray thermal diffuse scattering (TDS) from copper foils that have been shocked via nanosecond laser ablation up to pressures above ∼135 GPa. We hence deduce the x-ray Debye–Waller factor, providing a temperature measurement. The targets were laser-shocked with the DiPOLE 100-X laser at the High Energy Density endstation of the European X-ray Free-Electron Laser. Single x-ray pulses, with a photon energy of 18 keV, were scattered from the samples and recorded on Varex detectors. Despite the targets being highly textured (as evinced by large variations in the elastic scattering) and with such texture changing upon compression, the absolute intensity of the azimuthally averaged inelastic TDS between the Bragg peaks is largely insensitive to these changes, and allowing for both Compton scattering and the low-level scattering from a sacrificial ablator layer provides a reliable measurement of $T/Θ^2_D$, where Θ D is the Debye temperature. We compare our results with the predictions of the SESAME 3336 and LEOS 290 equations of state for copper and find good agreement within experimental errors. We, thus, demonstrate that single-shot temperature measurements of dynamically compressed materials can be made via thermal diffuse scattering of XFEL radiation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Multiplet lines in seeded stimulated Mn 𝐾⁢𝛼 1 x-ray emission

We report the successful resolution of the multiplet structure of 𝐾⁢𝛼 1 x-ray emission in manganese (Mn) complexes through seeded stimulated x-ray emission spectroscopy (seeded S-XES). Using a femtosecond pump pulse above the Mn 𝐾 edge to generate simultaneous 1⁢𝑠 core holes, and a second-color tunable seed pulse to initiate the stimulated emission process, we were able to enhance individual lines within the 𝐾⁢𝛼 1 emission. This approach allows to resolve the fine multiplet features that are obscured by lifetime broadening in conventional (spontaneous) Mn 𝐾⁢𝛼 XES. The work builds on our previous observation that S-XES from Mn(II) and Mn(VII) complexes pumped at high intensities can exhibit stimulated emission without sacrificing the chemical sensitivity to oxidation states. Furthermore, this technique opens the door to controlled high-resolution electronic structure spectroscopy in transition-metal complexes beyond the core-hole lifetime, with potential applications in catalysis, inorganic chemistry, and materials science.

Chemical Physics & Physical Chemistry↗

DOE OSTI2026

Towards time-resolved MicroED grid preparation using mix-and-inject gas dynamic virtual nozzles

Recent progress in gas dynamic virtual nozzle (GDVN) technologies in combination with high-brilliance synchrotron and X-ray free-electron lasers (XFELs) has allowed the visualization of protein dynamics in crystallo by mixing macromolecular protein crystals with a substrate using tunable mixing times on the order of milliseconds to seconds prior to serial X-ray diffraction data collection. This has become the method of choice for high-resolution structure determination of intermediate states. However, such experiments require large counts of crystals of proper sizes for high-resolution data collection, and premium beam times for screening efforts. Cryogenic microcrystal electron diffraction (MicroED) represents a complementary technique that may be a more accessible avenue for time-resolved nanocrystallography compared with serial X-ray diffraction experiments. MicroED can produce full diffraction datasets from just a few submicrometre-thick crystals, and the approach is more readily accessible, requiring standard cryogenic transmission electron microscopy (TEM) equipment available at many universities and institutes. Cryogenic MicroED, like other forms of cryo-EM, begins with rapidly freezing biological material on electron microscopy grids. In the case of MicroED, micro- to nano-crystals (<500 nm thick) are deposited onto electron microscopy grids and plunge-frozen for subsequent electron diffraction data collection. Here, we have incorporated GDVN technology developed originally for XFEL experiments into the freezing process as a first step towards time-resolved studies. We describe the limited deposition efficiency of the model MicroED protein proteinase K on TEM grids using GDVNs, preceding sample vitrification and successful MicroED data collection. We discuss both the initial results from such experiments and the methodological challenges in developing this approach into a reliable workflow for millisecond-to-second time-resolved structural studies of macromolecules. Our results promise a strategy to deposit crystals on grids using GDVNs and determine high-resolution structures by MicroED, constituting a first step towards development of time-resolved MicroED experiments.

MicroED↗