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DOE OSTI2025

Long-lived neutron-star remnants from asymmetric binary neutron star mergers: element formation, kilonova signals and gravitational waves

We present 3D general-relativistic neutrino-radiation hydrodynamics simulations of two asymmetric binary neutron star mergers producing long-lived neutron stars remnants and spanning a fraction of their cooling time scale. The mergers are characterized by significant tidal disruption with neutron rich material forming a massive disc around the remnant. The latter develops one-armed dynamics that is imprinted in the emitted kilo-Hertz gravitational waves. Angular momentum transport to the disc is initially driven by spiral-density waves and enhanced by turbulent viscosity and neutrino heating on longer timescales. The mass outflows are composed by neutron-rich dynamical ejecta of mass ∼10 −3 –10 −2 M ⊙ followed by a persistent spiral-wave/neutrino-driven wind of ≳ 10 −2 M ⊙ with material spanning a wide range of electron fractions, ∼0.1–0.55. Dynamical ejecta (winds) have fast velocity tails up to ∼0.8 (∼0.4) c. The outflows are further evolved to days timescale using 2D ray-by-ray radiation-hydrodynamics simulations that include an online nuclear network. We find complete r-process yields and identify the production of 56 Ni and the subsequent decay chain to 56 Co and 56 Fe. Synthetic kilonova light curves predict an extended (near-) infrared peak a few days postmerger originating from r-process in the neutron-rich/high-opacity ejecta and UV/optical peaks at a few hours (ten minutes) postmerger originating from weak r-process (free-neutron decay) in the faster ejecta components. Additionally, the fast tail of tidal origin generates kilonova afterglows potentially detectable in radio and X band on a few to ten years time scale. Quantitative effects originating from the tidal disruption merger dynamics are reflected in the multimessenger emissions.

abundances↗

DOE OSTI2025

In Situ MOF Pyrolysis Construction of Hierarchical Porous Co‐Nanoparticles/Carbon Cloth Composites for Enhanced Electromagnetic Wave Shielding and Absorption

The development of high-performance electromagnetic protection materials integrating broadband absorption and effective shielding capabilities is hindered by challenges in simultaneously optimizing multiple electromagnetic properties through conventional material designs. This study pioneers a hierarchical porous Co nanoparticle/carbon cloth (Co/CC) composite via controlled annealing of a Co-MOF precursor on carbon cloth. The Co-MOF served a dual role as both magnetic source and pore-forming agent, enabling in situ generation of uniformly dispersed Co nanoparticles and creation of abundant pores/interfaces on the CC fibers during pyrolysis. This unique architecture synergistically enhanced dielectric loss (via interfacial/dipolar polarization) and magnetic loss (via natural resonance, exchange interactions, and eddy currents), significantly improving impedance matching. The hierarchical pores further functioned as integrated “absorption–reflection” units for efficient electromagnetic energy attenuation. Consequently, the Co/CC composite annealed at 800°C (Co/CC-800) achieves minimum reflection loss (−40.69 dB) and 120% effective absorption bandwidth extension (6.16 GHz) as a filler, and exhibits superior electromagnetic interference shielding effectiveness (46.66 dB) as an integrated component. Significantly, Co/CC-800 demonstrated robust photothermal and electrothermal conversion capabilities, ensuring operational stability in ice-covered and humid harsh environments. This work pioneers a pore-structure-mediated strategy to harmonize dielectric–magnetic synergy, providing a new paradigm for designing advanced multifunctional electromagnetic protection materials.

dielectric‐magnetic synergy↗

DOE OSTI2024

Interframe-tunable ultrafast differential-displacement holography

Here we describe the details of a digital holographic microscopy diagnostic capable of quantifying both the topography and velocity of a km/s object with adjustable temporal sensitivity. This technique involves spatially multiplexing a double pulse reflected from a target with reference beams of precisely known temporal separation.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Toroidal injection angle dependence of EC assisted plasma initiation at DIII-D

An experimental scan of the electron cyclotron waves (EC) toroidal injection angle in plasma breakdown is performed at the DIII-D tokamak. The second harmonic, extraordinary mode EC is used for the study. The dependence of n e and T e on the EC injection angle cannot be conclusively drawn from this study due to the large error bars in the n e and T e measurements. On the other hand, high T e data points are observed in some discharges which can be explained by nonlinear heating. The D α emission measurement shows a clear relation between the breakdown time and the injection angle. An experimental investigation of the cause of the dependence of breakdown delay on the EC injection angle suggests that when the injection angle is oblique, the EC heating after the reflection at the inboard wall may become ineffective and cause the breakdown delay even when the EC heating before and directly upon injection remains effective. A preliminary run of the heat and transport balance code DYON indicates that the obtained dataset is suitable for a quantitative validation of EC absorption models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Regional and Temporal Variability of Atmospheric River Seasonality: Influences of Detection Algorithms and Moisture Transport Dynamics

Abstract Understanding the regional and temporal variability of atmospheric river (AR) seasonality is crucial for preparedness and mitigation of extreme events. While ARs were thought to peak in winter, recent research shows they exhibit region‐specific seasonality and are heavily influenced by the chosen detection algorithm. This study examines the link between the year‐to‐year consistency of peak‐AR activity to the presence of a dominant seasonal pattern, considering both location and algorithm choice. Regions are categorized by their temporal characteristics: consistent patterns (e.g., East Asia), patterns with occasional outliers (e.g., British Columbia coast), and regions lacking a clear dominant peak season (e.g., South Atlantic, parts of Australia). Hence, not all regions display a consistent seasonal cycle of AR activity. This study quantifies the extent to which a region experiences a dominant peak season of AR activity (or lacks one) and offers insights to enhance decision‐making in water management, natural hazard preparedness, and forecasting. Furthermore, given our finding that detection algorithms influence the peak season of AR activity, we also examine two diagnostic variables representative of moisture transport to corroborate our results. Integrated vapor transport, which captures meridional and zonal moisture transport, and Moist Wave Activity, representing moisture intrusions from lower to higher latitudes, are examined. Our analysis indicates that inconsistencies in the seasonal cycle of AR activity are not solely due to discrepancies in detection algorithms but also arise from changes in moisture transport. Plain Language Summary Atmospheric rivers (ARs) are critical weather phenomena that can cause extreme events like heavy rainfall and flooding. Understanding when and where ARs are most likely to occur throughout the year is essential for preparing and responding to these events. Traditionally, ARs were thought to peak in winter, but recent studies show this varies by region. Our study helps address the challenge decision‐makers face in anticipating and preparing for AR events by providing insights into the consistency of peak seasonal patterns across different areas. Some regions, like East Asia, and the British Columbia coast, show a consistent peak season, while others, like the South Atlantic and parts of Australia, have significant year‐to‐year variations, making it hard to identify a dominant season. To better understand these changes over time, the study also examines how moisture moves in the atmosphere, using Integrated Vapor Transport (which looks at moisture movement in various directions) and Moist Wave Activity (which tracks moisture shifts from lower to higher latitudes). The findings suggest that inconsistencies in AR patterns are due not only to detection methods but also due to changes in moisture transport. Key Points The peak season of atmospheric river activity can change depending on the year in some areas Interannual variations in the peak season can make identifying a dominant season challenging for some regions Frequent shifts in peak season across years reflect inconsistencies tied to detection algorithms and to underlying dynamics

Kamnani, Diya↗

DOE OSTI2025

Reducing heat load density with asymmetric and inclined double-crystal monochromators: principles and requirements revisited

Asymmetric double-crystal monochromators (aDCMs) and inclined DCMs (iDCMs) can significantly expand the X-ray beam footprint and consequently reduce the heat load density and gradient. Based on rigorous dynamical theory calculations, the major principles and properties of aDCMs and iDCMs are presented to guide their design and development, particularly for fourth-generation synchrotrons. In addition to the large beam footprint, aDCMs have very large bandwidths (up to ∼10 eV) and angular acceptance, but the narrow angular acceptance of the second crystal requires precise control of the relative orientations and strains. Based on Fourier coupled-wave diffraction theory calculations, it is rigorously proved that the iDCM has almost the same properties as the conventional symmetric DCM, including the efficiency, angular acceptance, bandwidth, tuning energy range and sensitivity to misalignment. The exception is that, for the extremely inclined geometry that can achieve very large footprint expansion, the iDCM has (beneficially) a larger bandwidth and wider angular acceptance. Inclined diffraction has the `rho-kick effect' that can be cancelled by the second reflection of the iDCM (even with misalignment), except that inhomogeneous strains may cause non-uniform rho-kick angles. At present, fabrication/mounting-induced strains pose low risk since they can be controlled to <0.5 µrad over large areas. The only uncertain challenge is the thermally induced strains, yet it is estimated that these strains are naturally lowered by the large footprint and may be further mitigated by optimized cryogenic cooling to the 1–2 µrad level. Overall, aDCMs and iDCMs have more stringent requirements than normal DCMs, but they are feasible schemes in practice.

asymmetric monochromator↗

DOE OSTI2024

Bayesian inference of fine features of the nuclear equation of state from future neutron star radius measurements to 0.1 km accuracy

To more precisely constrain the equation of state (EOS) of supradense neutron-rich nuclear matter, future high-precision x-ray and gravitational wave observatories are proposed to measure the radii of neutron stars (NSs) with an accuracy better than about 0.1 km. However, it remains unclear what particular aspects (other than the stiffness generally spoken of in the literature) of the EOS and to what precision they will be better constrained. In this work, within a Bayesian framework using a metamodel EOS for NSs, we infer the posterior probability distribution functions (PDFs) of incompressibility K 0 and skewness J 0 of symmetric nuclear matter (SNM) as well as the slope L, curvature K sym , and skewness J sym characterizing the density dependence of nuclear symmetry energy E sym ⁡(ρ), respectively, from mean values of NS radii consistent with existing observations and an expected accuracy Δ⁢R ranging from about 1.0 to 0.1 km. Here, we found that (1) the Δ⁢R has little effect on inferring the stiffness of SNM at suprasaturation densities, (2) smaller Δ⁢R reveals more accurately not only the PDFs but also pairwise correlations among parameters characterizing high-density E sym ⁡(ρ), (3) a double-peak feature of the PDF(K sym ) corresponding to the strong K sym – J sym and K sym – L anticorrelations is revealed when Δ⁢R is less than about 0.2 km, and the locations of the two peaks are sensitive to the maximum value of J sym reflecting the stiffness of E sym ⁡(ρ) above about 3 times the saturation density ρ 0 of SNM, and (4) the high-precision radius measurement for canonical NSs is more useful than that for massive ones for constraining the EOS of nucleonic matter around (2–3)⁢ρ 0 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

The Mystery of Baselevel Controls in the Incision History of the Central Colorado Plateau

Erosion can remain active and changing in landscapes long after tectonic drivers have ceased, potentially due to local-geologic controls, climate changes, or geodynamics. We present new fluvial incision-rate histories and terrain analyses of the Colorado River system through the central Colorado Plateau to understand what has caused the variable erosion across this post-orogenic landscape. Results from new cosmogenic and luminescence dating of fluvial terrace and upland gravel deposits in Glen and Meander Canyons establish incision-rate histories that are marked by an Early-Middle Pleistocene erosion hiatus, followed by ~200 m of rapid incision over the last ~350 kyr. Projection of fluvial topography from above knickzones of the Colorado River drainage system roughly agree with the observed magnitude of recent incision and reflect a common baselevel fall from Pliocene river integration through Grand Canyon, which is still propagating through the drainage. A response-time model indicates that baselevel fall from integration likely took 2–4 Myr to reach the central Colorado Plateau and 100s kyr to travel across the study area, potentially accounting for incision rate changes in the fluvial terrace records of Meander and Glen Canyons. The upstream-migrating incision has likely been partitioned into multiple waves across the landscape due to the local geologic controls of lava damming, salt tectonics, and heterogenous bedrock. As baselevel fall from Pliocene Colorado River integration diffuses upstream, it can only account for perhaps a quarter of the total ~2 km of exhumation in the central Colorado Plateau, demanding an unknown driver for significant erosion in the Pliocene.

58 GEOSCIENCES↗

DOE OSTI2025

Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition

Here, we introduce the Wannier function decomposition of excitons (WFDX) method to quantify exciton localization in solids within the ab initio Bethe-Salpeter equation framework. By decomposing each Bloch exciton wave function into products of single-particle electron and hole maximally localized Wannier functions, this real-space approach provides well-defined orbital- and spatial-resolved measures of both Frenkel and charge-transfer excitons at low computational cost. We apply WFDX to excitons in acene crystals, quantifying how the number of rings, the exciton spin state, and the center-of-mass momentum affect spatial localization. Additionally, we show how this real-space representation reflects structural nonsymmorphic symmetries that are hidden in standard reciprocal-space descriptions. We demonstrate how the WFDX framework can be used to efficiently interpolate exciton expansion coefficients in reciprocal-space and outline how it may facilitate evaluation of observables involving position operators, highlighting its potential as a general tool for both analyzing and computing excitonic properties in solids.

Tao, Zui [University of California, Berkeley, CA (↗

DOE OSTI2024

Quantification of the Crack Evolution Process by Extracting Relevant Signal Components from Wave Propagation and Diffusive Transport Front Measurements

Wave propagation and diffusive transport phenomena in a geological rock sample undergoing crack evolution process are expected to interact with the mechanical discontinuities in the medium. The measurements of the signals associated with these phenomena can be used to assess and monitor the crack-driven micromechanical alterations in the rock. Different wave/diffusion phenomena, such as sonic propagation, pressure diffusion, and acoustic emission (AE), are sensitive to different elements of the mechanical discontinuities generated during the evolution of the crack clusters from initiation to coalescence. Sonic propagation, AE, and pressure diffusion monitoring have the potential to map the crack evolution because the transmitter-receiver arrays can be designed, arranged and tuned to (1) achieve maximum recovery of the scattered waveforms and travel times, (2) capture the later arrivals and multiple reflections, and (3) illuminate large rock volume. However, the structural/topological complexities of the mechanical discontinuities, complex distribution of the stress fields, complex mechanical alterations in media, and fluid redistribution in the crack system pose serious challenges for the detection and modeling of the crack evolution process (from here on, we will use the term ‘crack evolution process’ to mean that the crack evolution occurred under shallow crustal conditions). For purposes of accurately accounting such complexities and heterogeneities in the absence of reliable physical laws, simulation methods, and signal processing techniques, my early-career research proposal will develop and apply novel data-driven machine learning methods to: (1) extract signal components relevant to the various phases of crack evolution and (2) generate a 2D visual map of the crack evolution process.

58 GEOSCIENCES↗

DOE OSTI2025

Altermagnetic Band Splitting in 10 nm Epitaxial CrSb Thin Films

Altermagnets are a newly identified family of collinear antiferromagnets with a momentum-dependent spin-split band structure of non-relativistic origin, derived from spin-group symmetry-protected crystal structures. Among candidate altermagnets, CrSb is attractive for potential applications because of a large spin-splitting near the Fermi level and a high Néel transition temperature of around 700 K. Molecular beam epitaxy is used to synthesize CrSb (0001) thin films with thicknesses ranging from 10 to 100 nm. Structural characterization, using reflection high energy electron diffraction, scanning transmission electron microscopy, and X-ray diffraction, demonstrates the growth of epitaxial films with good crystallinity. Polarized neutron reflectometry shows the absence of any net magnetization, consistent with antiferromagnetic order. In vacuo angle resolved photoemission spectroscopy (ARPES) measurements probe the band structure in a previously unexplored regime of film thickness, down to 10 nm. These ARPES measurements show a bulk-type, 3D momentum-dependent band splitting of up to 0.7 eV with g-wave symmetry, consistent with that seen in prior studies of bulk single crystals. The distinct altermagnetic band structure required for potential spin-transport applications survives down to the ∼10 nm thin film limit at room temperature.

Santhosh, Sandra↗

DOE OSTI2024

Exact wave solver for nonparaxial laser beam propagation

Simulations of inertial confinement fusion (ICF) experiments require high-fidelity models for laser beam propagation in a nonuniform plasma with varying index of refraction. We describe a new numerical wave solver that is applicable to centimeter-scale length plasmas encountered in indirect drive ICF applications. The one-way Helmholtz equation (OHE) generalizes the time-harmonic paraxial wave equation to large angles. Here, we present a methodology to numerically evaluate the exact solution to the OHE. This solution is computed by analytically advancing eigenfunctions of the one-way Helmholtz operator along a propagation direction and is applicable to any given index of a refraction profile. We compare our exact method with a commonly used approximate split-step technique for solving the OHE. As a test problem, we consider nonparaxial propagation of Gaussian and speckled beams in a plasma density channel with internal reflection. We find that the split-step approach incurs significant errors compared to the exact solution computed using the novel algorithm.

Belyaev, Mikhail A. (ORCID:0000000224908887)↗

DOE OSTI2025

Design workflow of a symmetric traveling wave antenna for fast ion production on DD tokamaks

Initial computational plasma physics scoping and a finite element method antenna modeling design workflow for a symmetric center-fed high-field side high harmonic fast wave traveling wave array (TWA) antenna are reported here. The TWA is designed to generate a test population of fast deuterium ions in an existing D–D tokamak by heating neutral beam deuterium ions, accelerating them from 80 keV to several hundred keV. The resulting fast particles are tailored to mimic key reactor energetic particle parameters with regards to exciting Alfven eigenmode instabilities, allowing for a D–D tokamak like DIII-D or ASDEX-U to replicate reactor-relevant conditions experimentally. Initial scenario scoping for high single-pass absorption as well as good preferential fast ion damping relative to electron damping was completed using the ray-tracing/Fokker–Planck codes GENRAY and CQL3D. Python RF network analysis packages were used to create a custom TWA optimization tool to inform a COMSOL flat antenna design, and Petra-M was used to study cold plasma effects. The TWA produced by this workflow has several novel features when compared to previous TWA studies, including symmetric center feeding, and passive end straps for image current cancellation for reduced impurity production. We show here that the antenna design workflow can readily produce TWA antennas optimized for reflection coefficient, image current cancellation, and launched power spectrum shape; and that a population of fast ions can be generated in the correct region of parameter space, warranting future more detailed studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Applying Linear Optics from Closed Orbits Modulation for finding beam-based alignment of harmonic sextupoles

A fast and accurate beam-based alignment (BBA) method for harmonic sextupoles has been devel oped at NSLS-II using Linear Optics from Closed Orbit Modulation (LOCOM). The approach excites the beam with simultaneous sine-wave signals at two fast correctors, chosen with an appropriate phase advance to span the full betatron phase space. This strategy suppresses systematic errors from hysteresis, while additional errors from orbit drift and power-supply calibration are minimized by the short measurement time (a few minutes) and reliance solely on beam-based current-to-field conver sion of the sextupoles, with hysteresis explicitly included. Simulations indicate that Linear Optics from Closed Orbits (LOCO) combined with 0.5 mm local orbit bumps can resolve relative sextupole field offsets (∆k₂) with precision better than 10% of k₂, reflecting to beam-based alignment (BBA) accuracy finer than 50 µm. Moreover, employing machine-learning-optimized local orbit bumps en hances sextupole-induced quadrupole signals in a deterministic manner and maintains orbit stability under large sextupole strength variations (±40%). The proposed method is experimentally validated through proof-of-principle measurements at NSLS-II, demonstrating its potential as a fast, precise, and robust tool for harmonic sextupole alignment.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Frequency‐Locked Wireless Multifunctional Surface Acoustic Wave Sensors

Abstract Surface acoustic waves (SAWs) have shown great potential for developing sensors for structural health monitoring (SHM) and lab‐on‐a‐chip (LOC) applications. Existing SAW sensors mainly rely on measuring the frequency shifts of high‐frequency (e.g., >0.1 GHz) resonance peaks. This study presents frequency‐locked wireless multifunctional SAW sensors that enable multiple wireless sensing functions, including strain sensing, temperature measurement, water presence detection, and vibration sensing. These sensors leverage SAW resonators on piezoelectric chips, inductive coupling‐based wireless power transmission, and, particularly, a frequency‐locked wireless sensing mechanism that works at low frequencies (e.g., <0.1 GHz). This mechanism locks the input frequency on the slope of a sensor's reflection spectrum and monitors the reflection signal's amplitude change induced by the changes of sensing parameters. The proof‐of‐concept experiments show that these wireless sensors can operate in a low‐power active mode for on‐demand wireless strain measurement, temperature sensing, and water presence detection. Moreover, these sensors can operate in a power‐free passive mode for vibration sensing, with results that agree well with laser vibrometer measurements. It is anticipated that the designs and mechanisms of the frequency‐locked wireless SAW sensors will inspire researchers to develop future wireless multifunctional sensors for SHM and LOC applications.

Bo, Luyu↗

DOE OSTI2024

Anomaly inflow, dualities, and quantum simulation of Abelian lattice gauge theories induced by measurements

Previous work [] has demonstrated that quantum simulation of Abelian lattice gauge theories (Wegner models including the toric code in a limit) in general dimensions can be achieved by local adaptive measurements on symmetry-protected topological (SPT) states with higher-form generalized global symmetries. The entanglement structure of the resource SPT state reflects the geometric structure of the gauge theory. In this work we explicitly demonstrate the anomaly inflow mechanism between the deconfining phase of the simulated gauge theory on the boundary and the SPT state in the bulk by showing that the anomalous gauge variation of the boundary state obtained by bulk measurement matches that of the bulk theory. Moreover, we construct the resource state and the measurement pattern for the measurement-based quantum simulation of a lattice gauge theory with a matter field (Fradkin-Shenker model), where a simple scheme to protect gauge invariance of the simulated state against errors is proposed. We further consider taking an overlap between the wave function of the resource state for lattice gauge theories and that of a parameterized product state, and we derive precise dualities between partition functions with insertion of defects corresponding to gauging higher-form global symmetries, as well as measurement-induced phases where states induced by a partial overlap possess different (symmetry-protected) topological orders. Measurement-assisted operators to dualize quantum Hamiltonians of lattice gauge theories and their noninvertibility are also presented. Published by the American Physical Society 2024

Okuda, Takuya↗

DOE OSTI2026

Evolution of charge density wave soft phonon modes in Pd 𝑥 ⁢ErTe 3

Here, we investigated the lattice dynamics of quasi-two-dimensional Pd-intercalated ErTe 3 in relation to its charge-density-wave (CDW) transitions by means of x-ray diffuse and meV-resolution inelastic x-ray scattering. In pristine ErTe 3 , CDW order develops at orthogonal in-plane wave vectors q$^𝑐_1$ =(0,0,0.29) (the 𝑐−CDW ) and q$^𝑎_2 $= (0.31,0,0) (the 𝑎−CDW ), with transition temperatures $𝑇^𝑐_1$ = 270K and $𝑇^𝑎_2$ = 160K, respectively. Remarkably, we observe diffuse x-ray scattering already near the higher transition temperature $𝑇^𝑐_1$ along 𝑎−CDW but at a slightly different wave vector q$^𝑎_1$ = (0.29,0,0). Inelastic x-ray scattering for Pd 0.01 ⁢ErTe 3 shows that a partial phonon softening at q$^𝑎_1$, underscoring the strong competition between ordering tendencies along the nearly equivalent in-plane axes of the orthorhombic lattice. For intercalation levels 𝑥 ≥ 0.02, the 𝑎−CDW state is suppressed. Nevertheless, a similar correlation between phonon softening and diffuse scattering persists along the [100] direction, again observed at q$^𝑎_1$ = (0.29,0,0) and $𝑇^𝑐_1$. These findings suggest that the 𝑎−CDW is fully suppressed for 𝑥 ≥ 0.02, and that the residual diffuse scattering at originates from the partial phonon softening associated with the 𝑐−CDW, reflected by the near equality of the absolute size of q$^𝑐_1$ and q$^𝑎_1$.

Maity, Avishek [Technische Univ. München, Garching↗

DOE OSTI2024

Structural Studies of Alloyed and Nanoparticle Transition Metal Dichalcogenides by Selenium-77 Solid-State Nuclear Magnetic Resonance Spectroscopy

Layered transition metal dichalcogenides (TMDCs) such as MoS 2 , MoSe 2 , and WSe 2 are under intense investigation because they are atomically thin semiconductors with photophysical properties that can be tuned by changing their composition or morphology. Mechanochemical processing has been proposed as a method to obtain alloyed TMDCs in the series Mo 1–x W x S y Se 2–y (x = 0–1; y = 0–2). However, elucidating the chemical transformations occurring at the atomic scale following mechanochemical processing can be challenging because the products are often amorphous or microcrystalline. To address this challenge, we probe TMDC mixing and alloying by using a combination of powder X-ray diffraction, Raman spectroscopy, diffuse reflectance spectroscopy, 77 Se solid-state nuclear magnetic resonance (SSNMR) spectroscopy, and planewave density functional theory (DFT) calculations. The nature of the milling material and reaction atmosphere are shown to be essential factors in limiting the formation of undesired oxide byproducts. We demonstrate acquisition of 77 Se SSNMR spectra using different combinations of Carr-Purcell Meiboom-Gill acquisition (CPMG) pulse sequences, magic angle spinning (MAS), and MAS dynamic nuclear polarization. Further, the combination of SSNMR with the other characterization methods clearly demonstrates that high energy impact ball milling induces molecular level alloying of Mo, W and chalcogen atoms in the family Mo 1–x W x S y Se 2–y . Gauge including projector augmented wave DFT calculations yield accurate 77 Se chemical shift (CS) tensor components. 77 Se SSNMR spectroscopy was also applied to study the structure of WSe 2 nanocrystals intercalated with ethylenediamine. The intercalated WSe 2 nanocrystals exhibit a more positive isotropic 77 Se CS as compared to bulk WSe 2 , however, the 77 Se CS anisotropy is the same, confirming the WSe 2 layers have a similar structure as in their bulk counterparts.

36 MATERIALS SCIENCE↗