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DOE OSTI2026

Polariton Control of Molecular Charge Transfer in Perylene Diimide Semiconductors

We report the modulation of molecular charge transfer in a bay-substituted perylene diimide derivative embedded in a planar distributed Bragg reflector microcavity. Angle-resolved reflectance spectra confirm the formation of upper and lower polaritons with clear Rabi splitting, indicating strong coupling between the cavity mode and molecular excitons. Using broadband transient absorption spectroscopy, we compare the ultrafast dynamics of cavity and non-cavity films. While excited-state absorption and stimulated emission pathways remain largely unchanged, kinetic modeling reveals a moderate increase in the charge transfer rate and yield under strong coupling. This enhancement is attributed to a reduction in the effective driving force via the formation of the lower polariton, placing the system deeper into the Marcus inverted regime. Our results demonstrate a promising non-chemical method leveraging cavity quantum electrodynamics to modulate charge separation processes in molecular semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

2nd and 3rd order spectral energy corrections with penumbral de-blurring methodology for opacity platform used on the National Ignition Facility

The Opacity Spectrometer (OpSpec) used in the National Ignition Facility’s opacity experiments measures x-ray spectra from 0.9 to 2.1 keV from the different experimental regions: the backlight source, emission source, and the absorption region with the transmission calculated from these regions. The OpSpec designs have gone through several iterations to help improve the signal-to-noise ratio, remove alternate crystal plane reflections, and improve spectral resolution, which helps to increase the validity of the opacity measurements. However, the source spans well outside the current working spectral range, and higher-order reflections are intrinsic to the crystal, which increases the overall signal seen in the data regions. The recorded data are the convolution of 1st order transmission, higher-order reflections, and the penumbra blurring. In conclusion, this work represents the details for deconvolving the 2nd and 3rd order spectral energy corrections with a penumbral de-blurring to correct the relative measurement of x-ray intensity of different spectral energies and further analysis of datasets relevant to the opacity experiments.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Simple, compact, high-resolution monochromatic x-ray source for characterization of x-ray calorimeter arrays

X-ray calorimeters routinely achieve very high spectral resolution, typically a few eV full width at half maximum (FWHM). Measurements of calorimeter line shapes are usually dominated by the natural linewidth of most laboratory calibration sources. This compounds the data acquisition time necessary to statistically sample the instrumental line broadening and can add systematic uncertainty if the intrinsic line shape of the source is not well known. To address these issues, we have built a simple, compact monochromatic x-ray source using channel cut crystals. A commercial x-ray tube illuminates a pair of channel cut crystals that are aligned in a dispersive configuration to select the Kα1 line of the x-ray tube anode material. The entire device, including the x-ray tube, can be easily hand-carried by one person and may be positioned manually or using a mechanical translation stage. The output monochromatic beam provides a collimated image of the anode spot with magnification of unity in the dispersion direction (typically 100 μm–200 μm for the x-ray tubes used here) and is unfocused in the cross-dispersion direction so that the source image in the detector plane appears as a line. We measured output count rates as high as 10 count/s/pixel for the Hitomi soft x-ray spectrometer, which had 819 μm square pixels. We implemented different monochromator designs for energies of 5.4 keV (one design) and 8.0 keV (two designs), which have effective theoretical FWHM energy resolution of 0.125 eV, 0.197 eV, and 0.086 eV, respectively; these are well-suited for optimal calibration measurements of state-of-the art x-ray calorimeters. We measured an upper limit for the energy resolution of our Cr Kα1 monochromator of 0.7 eV FWHM at 5.4 keV, consistent with the theoretical prediction of 0.125 eV.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Particle Dynamics in a Diblock-Copolymer-Based Dodecagonal Quasicrystal and Its Periodic Approximant by X-Ray Photon Correlation Spectroscopy

Temperature-dependent X-ray photon correlation spectroscopy (XPCS) measurements are reported for a binary diblock copolymer blend that self-assembles into an aperiodic dodecagonal quasicrystal (DDQC) and a periodic Frank-Kasper σ phase approximant. The measured structural relaxation times are Bragg scattering wavevector-independent and are five times faster in the DDQC than the σ phase, with minimal temperature dependence. Further, the underlying dynamical relaxations are ascribed to differences in particle motion at the grain boundaries within each of these tetrahedrally close-packed assemblies. These results identify unprecedented particle dynamics measurements of tetrahedrally-coordinated micellar block polymers, thus expanding the application of XPCS to ordered soft materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Dynamics of a fractal set of first-order magnetic phase transitions in frustrated Lu 2 CoMnO 6

The axial next-nearest-neighbor Ising model predicts a fractal (infinite) set of phases with incommensurate wave vectors that are separated by first-order phase boundaries. This complexity results from a simple frustration condition between nearest- and next-nearest-neighbor interactions along a chain of Ising spins. Using x-ray photon correlation spectroscopy (XPCS), we investigate the surprising antiferromagnetic dynamics that emerge from such a complex phase diagram over a wide range of temperatures. In this work, we present XPCS measurements of the frustrated magnetic chain compound Lu 2 CoMnO 6 and Monte Carlo simulations. Incommensurate magnetic Bragg peaks slide towards commensurate “up-up-down-down” spin order with decreasing temperature and increasing time. Both simulation and experiment support a counterintuitive “upside-down” temperature dependence of the magnetic dynamics: at higher temperatures in the region of first-order phase boundaries, slower dynamics are observed where the speckle maintains its coherence. At the lowest temperatures, where part of the sample adopts commensurate order, the dynamics speed up and result in fast decoherence.

36 MATERIALS SCIENCE↗

DOE OSTI2025

DXRD : a user-friendly suite of two- and multiple-beam dynamical X-ray diffraction programs

The DXRD program suite consisting of a series of dynamical theory programs is introduced for computing dynamical X-ray diffraction from single crystals. Its interactive graphical user interfaces (GUIs) allow general users to make complicated calculations with minimal effort. It can calculate plane-wave Darwin curves of single crystals (or multiple crystals) for both the Bragg and Laue cases, including grazing-incidence diffraction and backward diffraction (with Bragg angles approaching 90°). It is also capable of simulating rocking curves for divergent incident X-ray beams with finite bandwidths. A unique feature of DXRD is that it provides a convenient GUI-based multiple-beam diffraction program that can accurately compute arbitrary N-beam diffraction of any geometry using a universal 4N × 4N matrix method. DXRD also provides a mapping program for plotting all the multiple-beam diffraction lines (monochromator glitches) in the azimuth–energy coordinate system. All these functions make DXRD a convenient and powerful software tool for designing crystal-based synchrotron/X-ray optics (monochromators, analyzers, polarizers, phase plates etc.) and for crystal characterization, X-ray spectroscopy and X-ray diffraction teaching.

Bragg reflection↗

NASA NTRS1991

Solar-A Prelaunch Mission Operation Report (MOR)

The Solar-A mission is a Japanese-led program with the participation of the United States and the United Kingdom. The Japanese Institute of Space and Astronautical Science (ISAS) is providing the Solar-A spacecraft, two of the four science instruments, the launch vehicle and launch support, and the principal ground station with Operational Control Center. NASA is providing a science instrument, the Soft X-ray Telescope (SXT)and tracking support using the Deep Space Network (DSN) ground stations. The United Kingdom s Science and Engineering Research Council (SERC) provides the Bragg Crystal Spectrometer. The Solar-A mission will study solar flares using a cluster of instruments on a satellite in a 600 km altitude, 31 degree inclination circular orbit. The emphasis of the mission is on imaging and spectroscopy of hard and soft X-rays. The principal instruments are a pair of X-ray imaging instruments, one for the hard X-ray range and one for the soft X-ray range. The Hard X-Ray Telescope (HXT), provided by ISAS, operates in the energy range of 10-100 keV and uses an array of modulation collimators to record Fourier transform images of the non-thermal and hot plasmas that are formed during the early phases of a flare. These images are thought to be intimately associated with the sites of primary energy release. The Soft X-Ray Telescope (SXT), jointly provided by NASA and ISAS, operates in the wavelength range of 3-50 Angstroms and uses a grazing incidence mirror to form direct images of the lower temperature (but still very hot) plasmas that form as the solar atmosphere responds to the injection of energy. The SXT instrument is a joint development effort between the Lockheed Palo Alto Research Laboratory and the National Astronomical Observatory of Japan. The U.S. effort also involves Stanford University, the University of California at Berkeley and the University of Hawaii, who provide support in the areas of theory, data analysis and interpretation, and ground-based observations. The hard and soft X-ray telescopes both have an alignment sensor, operating in the visual region of the spectrum, to provide co-alignment information.

Source record↗

DOE OSTI2020

Towards the spatial resolution of metalloprotein charge states by detailed modeling of XFEL crystallographic diffraction

Oxidation states of individual metal atoms within a metalloprotein can be assigned by examining X-ray absorption edges, which shift to higher energy for progressively more positive valence numbers. Indeed, X-ray crystallography is well suited for such a measurement, owing to its ability to spatially resolve the scattering contributions of individual metal atoms that have distinct electronic environments contributing to protein function. However, as the magnitude of the shift is quite small, about +2 eV per valence state for iron, it has only been possible to measure the effect when performed with monochromated X-ray sources at synchrotron facilities with energy resolutions in the range 2–3 × 10 −4 (Δ E / E ). This paper tests whether X-ray free-electron laser (XFEL) pulses, which have a broader bandpass (Δ E / E = 3 × 10 −3 ) when used without a monochromator, might also be useful for such studies. The program nanoBragg is used to simulate serial femtosecond crystallography (SFX) diffraction images with sufficient granularity to model the XFEL spectrum, the crystal mosaicity and the wavelength-dependent anomalous scattering factors contributed by two differently charged iron centers in the 110-amino-acid protein, ferredoxin. Bayesian methods are then used to deduce, from the simulated data, the most likely X-ray absorption curves for each metal atom in the protein, which agree well with the curves chosen for the simulation. The data analysis relies critically on the ability to measure the incident spectrum for each pulse, and also on the nanoBragg simulator to predict the size, shape and intensity profile of Bragg spots based on an underlying physical model that includes the absorption curves, which are then modified to produce the best agreement with the simulated data. This inference methodology potentially enables the use of SFX diffraction for the study of metalloenzyme mechanisms and, in general, offers a more detailed approach to Bragg spot data reduction.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

X-ray continuum spectroscopy of inertial confinement fusion implosions at the National Ignition Facility

A methodology for measuring x-ray continuum spectra of inertial confinement fusion (ICF) implosions is described. The method relies on the use of ConSpec, a high-throughput spectrometer using a highly annealed pyrolytic graphite crystal , which measures the spectra in the ≃20–30 keV range. Due to its conical shape, the crystal is sagittally focusing a Bragg-reflected x-ray spectrum into a line, which enhances the recorded x-ray emission signal above the high neutron-induced background accompanying ICF implosions at the National Ignition Facility. To improve the overall measurement accuracy, the sensitivity of the spectrometer measured in an off-line x-ray laboratory setting was revised. The error analysis was expanded to include the accuracy of the off-line measurements, the effect of the neutron-induced background, as well as the influence of possible errors in alignment of the instrument to the ICF target. Here we demonstrate how the improved methodology is applied in the analysis of ConSpec data with examples of a relatively low-neutron-yield implosion using a tritium–hydrogen–deuterium mix as a fuel and a high-yield deuterium–tritium (DT) implosion producing high level of the background. In both cases, the shape of the measured spectrum agrees with the exponentially decaying spectral shape of bremsstrahlung emission to within ±10%. In the case of the high-yield DT experiment, non-monotonic deviations slightly exceeding the measurement uncertainties are observed and discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Absolute calibration of the conical crystal configuration of the zinc spectrometer (ZSPEC) at the OMEGA laser facility

In this study, we present the absolute calibration of the conical crystal for the zinc spectrometer (ZSPEC), an x-ray spectrometer at the OMEGA laser facility at the Laboratory for Laser Energetics. The ZSPEC was originally designed to measure x-ray Thomson scattering using flat or cylindrically curved highly oriented pyrolytic graphite crystals centered around Zn He-alpha emission at 9 keV. To improve the useful spectral range and collection efficiency of the ZSPEC, a conical highly annealed pyrolytic graphite crystal was fabricated for the ZSPEC. The conically bent crystal in the Hall geometry produces a line focus perpendicular to the spectrometer axis, corresponding to the detector plane of electronic detectors at large scale laser facilities such as OMEGA, extending the useful range of the spectrometer to 7–11 keV. Further, using data collected using a microfocus Mo x-ray source, we determine important characteristics of ZSPEC such as the dispersion, spatial resolution, and absolute sensitivity of the instrument. A ray-trace model of ZSPEC provides another point of agreement in calculations of the ZSPEC dispersion and crystal response.

47 OTHER INSTRUMENTATION↗

NASA NTRS1976

Crystals for astronomical X-ray spectroscopy

Crystal spectrometric properties and the factors that affect their measurement are discussed. Theoretical and experimental results on KAP are summarized and theoretical results based on the dynamical theory of X-ray diffraction are given for the acid phthalates as well as for the commonly used planes of ADP, PET and EDDT. Anomalous dispersion is found to be important for understanding the details of crystal Bragg reflection properties at long X-ray wavelengths and some important effects are pointed out. The theory of anomalous dispersion is applied to explain the anomalous reflectivity exhibited by KAP at 23.3 A.

Burek, A.↗

DOE OSTI2020

Structural features of solid-solid phase transitions and lattice dynamics in U 3 O 8

Triuranium octoxide (U 3 O 8 ) undergoes an orthorhombic to hexagonal structural phase transition near Ts=305°C, and a separate nonstructural phase transition at Tc=210°C. The later transition has previously been associated with temperature-induced fluctuations in the uranium oxidation state. A discontinuity in the slope of electrical conductivity versus temperature measurement at 210°C has supported this idea. The orthorhombic phase has three crystallographic sites in two distinct oxidation configurations [2 U(V) and 1 U(VI)], whereas the hexagonal phase has one distinct uranium site. High-resolution x-ray diffraction measurements eliminate the possibility of superlattice Bragg reflections to less than 0.2 e - scattering power and U 3 O 8 is not metallic; consequently, the presence of oxidation fluctuations is required for charge balancing. Interestingly, the order-to-disorder transition occurs at a much lower temperature than the structural transition. Using temperature-dependent x-ray diffraction and Raman spectroscopy, we show anisotropic lattice expansion in the in-plane b and c lattice constants. A specific discontinuity in the temperature derivatives of the b and c lattice constants are the first reported structural signatures of the order-to-disorder transition, suggestive of a change in local U–O coordination. Phonon frequencies of U 3 O 8 measured by Raman spectroscopy show significant temperature-dependent dynamics. Redshifting of several modes between 40 and 300°C cannot be explained by unit cell expansion alone because the unit cell volume decreases in this region. Instead, we show that phonon frequencies are highly correlated with the anisotropic lattice expansion/contraction along specific crystallographic directions.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Antiferromagnetic real-space configuration probed by dichroism in scattered x-ray beams with orbital angular momentum

X-ray beams with orbital angular momentum (OAM) are a promising tool for x-ray characterization techniques. Beams with OAM have a helicity - an azimuthally varying phase - which leads to a gradient of the light field. New material properties can be probed by utilizing the helicity of an OAM beam. Here, we demonstrate a dichroic effect in resonant diffraction from an artificial antiferromagnet with a topological defect. We found that the scattered OAM beam has circular dichroism at the antiferromagnetic Bragg peak whose sign is coupled to its helicity, which reveals the real-space configuration of the antiferromagnetic ground state. Thermal cycling of the artificial antiferromagnet can change the ground state, as indicated by reversal of the sign of circular dichroism. This result is one of the first demonstrations of a soft x-ray spectroscopy characterization technique utilizing the OAM of x rays. In conclusion, this helicity-dependent circular dichroism exemplifies the potential to utilize OAM beams to probe matter in a way that is inaccessible using currently available x-ray techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

X-ray-induced piezoresponse during X-ray photon correlation spectroscopy of PbMg 1/3 Nb 2/3 O 3

X-ray photon correlation spectroscopy (XPCS) holds strong promise for observing atomic-scale dynamics in materials, both at equilibrium and during non-equilibrium transitions. Here an in situ XPCS study of the relaxor ferroelectric PbMg 1/3 Nb 2/3 O 3 (PMN) is reported. A weak applied AC electric field generates strong response in the speckle of the diffuse scattering from the polar nanodomains, which is captured using the two-time correlation function. Correlated motions of the Bragg peak are also observed, which indicate dynamic tilting of the illuminated volume. This tilting quantitatively accounts for the observed two-time speckle correlations. The magnitude of the tilting would not be expected solely from the modest applied field, since PMN is an electrostrictive material with no linear strain response to the field. A model is developed based on non-uniform static charging of the illuminated surface spot by the incident micrometre-scale X-ray beam and the electrostrictive material response to the combination of static and dynamic fields. The model qualitatively explains the direction and magnitude of the observed tilting, and predicts that X-ray-induced piezoresponse could be an important factor in correctly interpreting results from XPCS and nanodiffraction studies of other insulating materials under applied AC field or varying X-ray illumination.

36 MATERIALS SCIENCE↗

NASA NTRS1973

HEAO-B X-ray experiments. Non-dispersive spectroscopy

The scientific objectives of HEAO-B are presented. They include four X-ray and gamma ray experiments in addition to two charged cosmic ray experiments. The first X-ray experiment is one using standard proportional counters, mechanically collimated, and covers the region from 0.2 to 60 keV. It is being designed for the purpose of detecting small changes in the surface brightness of the X-ray sky over a very broad spectral range. The second X-ray experiment involves Bragg crystal spectrometers for the range 0.5 to 10 keV. In the low energy gamma ray experiment, which also extends into the X-ray region, a cooled germanium (lithium drifted) gamma-ray spectrometer was used.

Boldt, E. A.↗

DOE OSTI2025

X-ray Diffraction Studies of Single-Crystal Materials for Broad Battery Applications

Single-crystal materials have attracted growing interest in battery research due to their well-defined crystallographic orientation, absence of grain boundaries, and enhanced mechanical and electrochemical stability. This Review provides a comprehensive overview of recent advances in the synthesis, structural evolution, and performance optimization of single-crystal electrodes and solid electrolytes. Particular focus is placed on the application of advanced X-ray diffraction (XRD) techniques, including operando synchrotron diffraction, reciprocal space mapping, and Bragg coherent diffraction imaging, which have enabled in-depth investigations of lattice strain, cation disorder, phase transitions, and defect formation. Representative case studies across Ni-rich layered oxides, spinel-type cathodes, and garnet-based electrolytes are examined to highlight the structural features unique to single crystals. Additionally, the synergistic integration of XRD with machine learning, tomography, and spectroscopy is discussed as a powerful direction for real-time analysis and predictive modeling. Furthermore, these insights provide critical guidance for the rational design of high-performance single-crystal materials in lithium, sodium, and solid-state battery systems.

25 ENERGY STORAGE↗

DOE OSTI2024

Single-crystal growth and characterization of antiferromagnetically ordered EuIn 2

Here, we report the single crystal growth and characterization of EuIn 2 , a magnetic topological semimetal candidate according to our density functional theory (DFT) calculations. We present results from electrical resistance, magnetization, Mössbauer spectroscopy, and X-ray resonant magnetic scattering (XRMS) measurements. We observe three magnetic transitions at T N1 ~ 14.2 K, T N2 ~ 12.8 K and T N3 ~ 11 K, signatures of which are consistently seen in anisotropic temperature dependent magnetic susceptibility and electrical resistance data. Mössbauer spectroscopy measurements on ground crystals suggest an incommensurate sinusoidally modulated magnetic structure below the transition at T N1 ~ 14 K, followed by the appearance of higher harmonics in the modulation on further cooling roughly below T N2 ~ 13 K, before the moment distribution squaring up below the lowest transition around T N3 ~ 11 K. XRMS measurements showed the appearance of magnetic Bragg peaks below T N1 ~ 14 K, with a propagation vector of $τ$ = ($τ_h$, $\overline{τ}_h$, 0), with $τ_h$ varying with temperature, and showing a jump at T N3 ~ 11 K. The temperature dependence of $τ_h$ between ~ 11 K and 14 K shows incommensurate values consistent with the Mössbauer data. XRMS data indicate that $τ_h$ remains incommensurate at low temperatures and locks into $τ_h$ = 0.3443(1).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Octupolar versus Néel Order in Cubic 5d 2 Double Perovskites

We report time-of-flight neutron spectroscopy and neutron and x-ray diffraction studies of the 5 d 2 double perovskite magnets, Ba 2 M OsO 6 ( M = Zn , Mg , Ca ). We find that these materials host antiferromagnetically coupled 5 d 2 Os 6 + ions decorating a face-centered cubic (fcc) lattice and are found to remain cubic down to the lowest temperatures. They all exhibit thermodynamic anomalies consistent with a single phase transition at a temperature T * , and a gapped magnetic excitation spectrum with spectral weight concentrated at wave vectors typical of type-I antiferromagnetic orders. However, while muon spin resonance experiments show clear evidence for time-reversal symmetry breaking below T * , we observe no corresponding magnetic Bragg scattering signal. These results are shown to be consistent with ferro-octupolar symmetry breaking below T * , and are discussed in the context of other 5 d double perovskite magnets and theories of exotic orders driven by multipolar interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗