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DOE OSTI2021

Satellite solar-induced chlorophyll fluorescence and near-infrared reflectance capture complementary aspects of dryland vegetation productivity dynamics

Mounting evidence indicates dryland ecosystems play an important role in driving the interannual variability and trend of the terrestrial carbon sink. Nevertheless, our understanding of the seasonal dynamics of dryland ecosystem carbon uptake through photosynthesis [gross primary productivity (GPP)] remains relatively limited due in part to the limited availability of long-term data and unique challenges associated with satellite remote sensing across dryland ecosystems. Here, we comprehensively evaluated longstanding and emerging satellite vegetation proxies in their ability to capture seasonal dryland GPP dynamics. Specifically, we evaluated: 1) reflectance-based proxies normalized difference vegetation index (NDVI), soil adjusted vegetation index (SAVI), near infrared reflectance index (NIR v ), and kernel NDVI (kNDVI) from the MODerate resolution Imaging Spectroradiometer (MODIS); and 2) newly available physiologically-based proxy solar-induced chlorophyll fluorescence (SIF) from the TROPOspheric Monitoring Instrument (TROPOMI). As a performance benchmark, we used GPP estimates from a robust network of 21 western United States eddy covariance tower sites that span representative gradients in dryland ecosystem climate and functional composition. We found that NIR v and SIF were the best performing GPP proxies and captured complementary aspects of seasonal GPP dynamics across dryland ecosystem types. NIR v offered better performance than the other proxies across relatively low-productivity, sparsely non-evergreen vegetated sites (R 2 = 0.59 ± 0.13); whereas SIF best captured seasonal dynamics across relatively high-productivity sites, including evergreen-dominated sites (R 2 = 0.74 ± 0.07). Notably, across grass-dominated sites, all reflectance-based proxies (NDVI, SAVI, NIRv and kNDVI) showed significant seasonal bias (hysteresis) that strengthened with the total fraction of woody vegetation cover, likely due to seasonal patterns in woody vegetation reflectance that are unrelated to or decoupled from GPP. In conclusion, future efforts to fully integrate the complementary strengths of NIR v and SIF could significantly improve our understanding and representation of dryland GPP dynamics in satellite-based models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Rate-dependent strength and deformation heterogeneity of B4C-reinforced Al composite: Time-resolved imaging with synchrotron X-rays

Dynamic (up to 5500 s -1 ) and quasi-static compression tests are conducted on a 15 wt% B4C particle-reinforced Al (B 4 C/Al) composite. In situ, high-speed synchrotron X-ray phase contrast imaging and digital image correlation are employed to map mesoscale deformation fields at μm and μs scales. The bulk stress–strain curves show significant strain and strain-rate hardening under dynamic compression. The strain-rate sensitivity exponent is an order of magnitude higher at high strain rates (> 10 3 s -1 ) than that at low strain rates (< 10 -2 s -1 ). Strain field mapping demonstrates distinct compressive strain localizations for both quasi-static and dynamic loading. Nevertheless, compressive strain localizations appear denser in spacing under dynamic loading, owing to spontaneous dislocation nucleation in both weak and strong zones. This results in a higher density of geometrically necessary dislocations, which contributes to the higher strain and strain-rate hardening of B 4 C/Al under dynamic loading. Additionally, the ratio of the maximum local strain to the bulk average is 1.5, and the local strain-rate enhancement cannot explain the increased rate sensitivity of B 4 C/Al under dynamic loading. Therefore, the rate-dependent deformation heterogeneity dominates the strain-rate hardening of B 4 C/Al. Postmortem analyses help correlate deformation features to particle- and grain-scale microstructures, yielding consistent results with mesoscale strain fields.

36 MATERIALS SCIENCE↗

DOE OSTI2023

The effect of microstructure on the dynamic shock response of 1045 steel

Herein, the effect of microstructure on the shock response of 1045 steel is investigated via plate impact experiments and postmortem characterization. Three unique microstructures are explored: ferrite-pearlite, martensite, and ferrite with spheroidal cementite (i.e. spheroidized). Two spall recovery experiments, at approximate peak pressures of 3.2 and 3.5 GPa, are conducted to assess the Hugoniot elastic limit (HEL), spall strength, and damage morphology of the various microstructures. The ferrite-pearlite and martensite microstructures exhibit continuous yielding at both quasi-static and dynamic rates, while the spheroidized condition displays discontinuous yielding. Discontinuous yielding of the spheroidized microstructure is attributed to a combined low initial dislocation density coupled with a low dislocation nucleation rate. The spall strength of ferrite-pearlite is consistently lower than the spheroidized microstructure, attributed to elongated cementite that is more susceptible to cracking than more spherical cementite precipitates. Despite a high density of boundaries, martensite exhibits the highest spall strength. A large percentage of the boundaries within the martensite microstructure are found to be low energy (i.e. Σ3 or low angle), and are thus less susceptible to spall damage. Overall, the high spall strength of martensite is likely linked to traditional strengthening mechanisms that limit dislocation motion.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Critical mineral substitutions in IN617: A combined computational and experimental approach to performance evaluation and feasibility

Addressing the escalating demand for critical minerals (CMs) driven by global climate change initiatives, this study explores compositional modifications to Inconel 617 (IN617) by substituting cobalt (Co) with manganese (Mn) across various atomic percentages. Here, we conducted a computational feasibility study employing Molecular Dynamics (MD) simulations to provide strategic guidance for experimental validation. The simulations analyzed tensile strength and corrosion resistance for five modified compositions (M1 to M5) to identify optimal properties. Tensile tests on cubic simulation cells were performed to generate stress-strain curves, revealing the impact of Co replacement with Mn on tensile strength—a metric correlated with hardness. Oxygen penetration simulations were conducted to evaluate corrosion resistance, indicating that reduced oxygen penetration depth corresponds to enhanced resistance. Promising compositions underwent phase diagram calculations for assessing phase stability. The optimal composition (M1), characterized by high tensile strength and minimal oxygen penetration, was chosen for experimental validation using induction melting and friction stir consolidation techniques. The materials were further characterized using SEM-EDS, XRD, and Vickers hardness testing. Our findings suggest that Mn substitution in IN617 can yield mechanical performance at par with high-Co alloys in energy-critical applications.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Role of α → ε → α phase transformation on the spall behavior of iron at atomic scales

Shock compression of iron microstructures above a threshold stress results in a α (BCC) → ε (HCP) transformation and the propagation of the release wave brings the metal back to the α phase following the ε→α transformation. Predicting failure behavior under shock loading conditions (spallation) relies on understanding the evolution of defects in the microstructure as it undergoes the α→ε→α phase transformation. This study uses molecular dynamics (MD) simulations to investigate the role of defect evolution during α→ε→α phase transformation on the spall strength values of single-crystal (sc) Fe microstructures. The MD simulations aim to characterize the ε phase fraction formed during shock compression and the defects during shock release for variations in loading orientations and shock stresses. The simulations are carried out for loading along the [100], [110], [111], and [112] orientations and for impact velocities ranging from 600 m/s to 1 km/s. The ε phase fractions during compression and defects (dislocations, twins) characterized during spall failure show an orientation dependence that affects the spall strength values. Here, the lowest value for spall strength is observed for the <110> loading orientation that shows a high density of twinning at the spall plane, whereas the highest value is observed for the <100> orientation and is associated with a α (BCC) → γ (FCC) transformation at the spall plane. The correlations of the spall strength values with the strain rates and with the ε phase fractions are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Polariton Dynamics in Two-Dimensional Ruddlesden–Popper Perovskites Strongly Coupled with Plasmonic Lattices

Strong coupling between light and matter can produce hybrid eigenstates known as exciton-polaritons. Although polariton dynamics are important photophysical properties, the relaxation pathways of polaritons in different coupling regimes have seen limited attention. This paper reports the dynamics of hybridized states from 2D Ruddlesden-Popper perovskites coupled to plasmonic nanoparticle lattices. The open cavity architecture of Al lattices enables the coupling strength to be modulated by varying either the lead halide perovskite film thickness or the superstrate refractive index. Both experiments and finite-difference time-domain simulations of the optical dispersion diagrams showed avoided crossings that are a signature of strong coupling. Furthermore, our analytical model also elucidated the correlation between the exciton/plasmon mixing ratio and polariton coupling strength. Using fs-transient absorption spectroscopy, we found that both the upper and lower polaritons have shorter lifetimes than the excitons and that polaritons can show faster excited state dynamics when they have access to additional energy transfer channels.

2D perovskite↗

DOE OSTI2022

Long-lived period-doubled edge modes of interacting and disorder-free Floquet spin chains

Floquet spin chains have been a venue for understanding topological states of matter that are qualitatively different from their static counterparts by, for example, hosting π edge modes that show stable period-doubled dynamics. However the stability of these edge modes to interactions has traditionally required the system to be many-body localized in order to suppress heating. In contrast, here we show that even in the absence of disorder, and in the presence of bulk heating, π edge modes are long lived. Their lifetime is extracted from exact diagonalization and is found to be non-perturbative in the interaction strength. A tunneling estimate for the lifetime is obtained by mapping the stroboscopic time-evolution to dynamics of a single particle in Krylov subspace. In this subspace, the π edge mode manifests as the quasi-stable edge mode of an inhomogeneous Su-Schrieffer-Heeger model whose dimerization vanishes in the bulk of the Krylov chain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Attosecond X-Ray Core-Level Chronoscopy of Aromatic Molecules

Attosecond photoemission or photoionization delays are a unique probe of the structure and the electronic dynamics of matter. However, the spectral congestion of valence photoelectron spectra sets fundamental limits to the complexity of systems that can be studied, and the delocalization of valence electron wave functions blurs the spatial origin of the photoelectron wave packet. Using attosecond x-ray pulses from LCLS, we demonstrate the key advantages of measuring core-level delays: The photoelectron spectra remain atomlike, the measurements become element specific, and the observed scattering dynamics originate from a pointlike source when multicenter interference effects are negligible. We exploit these unique features to reveal the effects of changing functional groups (C-H vs N) and symmetry on attosecond scattering dynamics by measuring and calculating the photoionization delays between N−1⁢𝑠 and C−1⁢𝑠 core shells of a series of aromatic azabenzene molecules. Remarkably, the delays increase with the number of nitrogen atoms in the molecule and reveal multiple resonances. We identify two previously unknown mechanisms regulating the associated attosecond dynamics, namely the enhanced confinement of the trapped wave function with the replacement of C-H groups by N atoms and the decrease of the coupling strength among the photoemitted partial waves with increasing symmetry. This study demonstrates the unique opportunities opened by measurements of core-level photoionization delays for unraveling attosecond electron dynamics in complex matter.

Ji, Jia-Bao [Eidgenoessische Technische Hochschule↗

DOE OSTI2023

A gas dynamic perspective on particle lifting in electrostatic discharge-like devices using multiphase particle-in-cell approach

Although particle–laden electrostatic discharges are widely used in laboratories as well as in industrial applications, the mechanism of particle lifting for particles initially at rest in such highly unsteady systems is not well understood. A multiphase gas–particle solver is developed using the multiphase particle-in-cell (MP-PIC) approach to emulate the interaction of a compressible shock-dominated gas phase with the dense particle phase. First, the two-way coupled solver is initially used to study the interaction of a planar traveling shock with a vertical curtain of particulates. The gas and particle phase evolution was found to be in good agreement with a similar experimental study in Ling et al. [Phys. Fluids 24, 113301 (2012)]. Second, the MP-PIC code is used to study the interaction of an expanding blast wave with a thick bed of particles. The simulation considered forces such as quasi-steady drag, pressure-gradient, added-mass, Saffman, and Magnus forces. We observe that the vertical liftoff particles close to the shock impingement point in this configuration are associated with the quasi-steady drag, pressure gradient, and added-mass forces. Also, the Saffman lift and Magnus forces contribute to lifting particles located radially farther away from the shock impingement point. In addition, the study finds a decrease in particle lifting efficiency with decreasing plasma kernel length and shock strength.

42 ENGINEERING↗

DOE OSTI2025

Scale Invariance of Hot Spot Formation in TATB High Explosives

Shock-induced detonation of insensitive high explosives based on 1,3,5-triamino-2,4,6-trinitrobenzene starts with formation of hot spots at microstructural defects but has eluded atomistic modeling treatment at micron length scales. To this end, we performed multimicron scale all-atom molecular dynamics (MD) simulations of hot spots that form during the collapse of cylindrical pores with diameters between 10 and 300 nm. Our MD simulations show that hot spots formed at pores larger than 20 nm exhibit temperature fields with scale-invariant features for sizes up to at least 300 nm. Through a continuum-based grain-scale modeling framework, we span and extend beyond the size scales currently accessible to MD and find that hot spot scale invariance is a general feature that arises when the mechanical strength is insensitive to strain rate. Finally, our results demonstrate the applicability of all-atom MD to simulate the complicated dynamical evolution of micron-sized systems and bolster confidence in insights from MD simulations of materials that exhibit strength with negligible rate dependence over the relevant intervals.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Connecting particle interactions to agglomerate morphology and rheology of boehmite nanocrystal suspensions

Rheology imposes significant challenges on processing of complex suspensions such as nuclear waste slurries at the Hanford and Savannah River sites. Understanding rheology connecting to microstructures and underlying particle interactions in complex slurries is therefore important for both fundamental knowledge and practical applications. Here, we use suspensions of aluminum oxyhydroxide minerals in the form of boehmite as an analog of the radioactive waste slurry to gain physical insights on the correlation between particle interactions, microstructures, and slurry rheology. Specifically, we use a combination of Couette rheometry and small-angle scattering techniques (independently and simultaneously) to understand how the slurry microstructure changes under flow and how these structural changes manifest themselves in the bulk rheology of the suspensions. Our experiments show that the boehmite slurries are thixotropic, with the rheology and structure of the suspensions changing with increasing exposure to flow. In the slurries, particle aggregates begin as loose, system-spanning clusters, but exposure to moderate shear rates causes the aggregates to irreversibly consolidate into denser clusters of finite size. The microstructural changes directly influence the rheological properties of the slurries such as viscosity and viscoelasticity. More importantly, our study shows that solution pH affects the amount of structural rearrangement and the kinetics of the rearrangement process, with an increase in pH leading to faster and more dramatic changes in the bulk rheology. Such dynamic microstructural changes and resultant rheology are understood via correlations between particle interactions and strength of particle network, coupled with surface chemistry and anisotropic nature of particle interactions. Nearly identical structural changes are also observed in Poiseuille flow geometries, implying that the observed changes are relevant in the pipe flow conditions present during waste processing.

Weston, Javen S.↗

DOE OSTI2024

Connecting radiation-driven changes in structural, thermal, and mechanical properties in several medical device polymers

Stemming from security threats and shortages in supply, a recent push has emerged to develop alternatives to radioisotope Cobalt-60 gamma radiation for sterilization of polymeric medical products, including electron beam (e-beam) and X-ray machine-based sources. However, before large-scale implementation, the effects of these non-isotope-based methods must be thoroughly investigated from several perspectives, involving their potential detrimental effects on the structural, thermal, and mechanical properties of polymers in medical devices. This paper investigates such effects in commonly used medical device polymers, including polypropylene homopolymer (PPH), polyolefin elastomer (POE), low-density polyethylene (LDPE), acrylonitrile butadiene styrene (ABS), and chlorobutyl rubber (CIIR). To connect radiation-driven changes in polymer structural and thermal properties and corresponding changes in mechanical properties, several characterization techniques were utilized, including gel permeation chromatography (GPC), Fourier transform infrared spectroscopy (FTIR), dynamic mechanical analysis (DMA) and differential scanning calorimetry (DSC). We found that the tensile strength of X-ray irradiated PPH, as well as X-ray, e-beam, and gamma irradiated CIIR decreases due to chain scission, which is corroborated by GPC and DMA. The GPC results of LDPE suggest chain scission, but interestingly without a corresponding decline in tensile strength. By comparison, POE and ABS appear to undergo further crosslinking with increasing irradiation dose, which generally strengthens them. Importantly, in the vast majority of the cases, there were small to no changes in properties upon changing radiation technologies (at a given dose), i.e., no radiation source dependence. However, in a few specific cases, radiation method dependencies did arise, for instance, in terms of the molecular weight of PPH being significantly increased upon X-ray irradiation, while the melting temperature, glass transition temperature, and elongation at break reduced compared to gamma. Overall, this study provides valuable insight into radiation-driven chemical and structural changes in polymers that produce changes in physical and functional properties.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Microscopic and Macroscopic Characterization of Grain Boundary Energy and Strength in Silicon Carbide via Machine-Learning Techniques

Predicting the properties of grain boundaries poses a challenge because of the complex relationships between structural and chemical attributes both at the atomic and continuum scales. Grain boundary systems are typically characterized by parameters used to classify local atomic arrangements in order to extract features such as grain boundary energy or grain boundary strength. The present work utilizes a combination of high-throughput atomistic simulations, macroscopic and microscopic descriptors, and machine-learning techniques to characterize the energy and strength of silicon carbide grain boundaries. Additionally, a diverse data set of symmetric tilt and twist grain boundaries are described using macroscopic metrics such as misorientation, the alignment of critical low-index planes, and the Schmid factor, but also in terms of microscopic metrics, by quantifying the local atomic structure and chemistry at the interface. These descriptors are used to create random-forest regression models, allowing for their relative importance to the grain boundary energy and decohesion stress to be better understood. Results show that while the energetics of the grain boundary were best described using the microscopic descriptors, the ability of the macroscopic descriptors to reasonably predict grain boundaries with low energy suggests a link between the crystallographic orientation and the resultant atomic structure that forms at the grain boundary within this regime. For grain boundary strength, neither microscopic nor macroscopic descriptors were able to fully capture the response individually. However, when both descriptor sets were utilized, the decohesion stress of the grain boundary could be accurately predicted. These results highlight the importance of considering both macroscopic and microscopic factors when constructing constitutive models for grain boundary systems, which has significant implications for both understanding the fundamental mechanisms at work and the ability to bridge length scales.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Observations on the deformation of metal microspheres in shock-driven polymer flows

We report that solid particles can be fragmented by a fast-moving fluid if their velocity difference is great enough, such as during the atmospheric entry of meteoroids or the shock compression of engineered particulate composites. The extent of particle deformation and breakup in such systems is poorly understood because the necessary extreme conditions make observation difficult and data scarce. To meet this need, experiments combining ultrafast synchrotron-based radiography with plate impact loading were performed at the dynamic compression sector at the advanced photon source. Metal microspheres of several densities and strengths (Au, Ta, and W) were placed inside a polymer matrix. A planar shock wave was then produced in the polymer by the impact of a gun-launched flyer plate. X-ray images of the resulting flow were collected at ~150ns intervals. These images document the progression of particle deformation across a range of flow conditions and particle materials. They show that the extent of deformation is sensitive to the ratio of drag stress to particle strength. The deforming particle's shape is determined by the initial shock–particle interaction, fluid stagnation pressure, and vorticity, each acting on its own timescale. A set of scaling relationships is presented to capture these observations and enable comparison with prior hydrodynamic data. The result is a framework for predicting the conditions under which strong particles are severely deformed by a shock-driven flow.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Observation of a Goldstone mode in the broken helix by time-resolved optical polarimetry

Magnets with isotropic easy-plane symmetry host Goldstone modes that can be leveraged for efficient spin transport. Here, we present a time-resolved optical polarimetry technique that allows us to detect and characterize such low-frequency modes, and use it to observe the Goldstone mode in the multi-Q broken helix phase of EuIn2As2. The strength of our technique comes from the ability to distinguish between nematic and magnetization dynamics in order to yield information about the mode structure, in addition to its frequency. We find that the nearly uniform spin precession characteristic of a Goldstone mode is realized only when a small magnetic field is used to unpin the broken helix from local strain generated during crystal growth. In this regime, the mode frequency scales linearly with the applied field due to the ground state C2z symmetry of the broken helix. Our work shows how optical polarimetry can be used to study the Goldstone modes of complex magnets.

Liebman-Peláez, A↗

DOE OSTI2025

Elastic cross section is entanglement entropy

We present universal relations between entanglement entropy, which quantifies the quantum correlation between subsystems, and the cross section, which is the primary observable for high-energy particle scattering, by employing a careful formulation of wave packets for the incoming particles. For 2-to-2 elastic scattering with no initial entanglement and subdividing the system along particle labels, we show that both the Rényi and Tsallis entropies in the final states are directly proportional to the elastic cross section in units of the transverse size for the initial wave packets, which is then interpreted as the elastic scattering probability. The relations do not depend on the underlying dynamics of the quantum field theory and are valid to all orders in coupling strengths. Furthermore, computing quantum correlations between momentum and nonkinematic data leads to entanglement entropies expressed as various semi-inclusive elastic cross sections. Our result gives rise to a novel “area law” for entanglement entropy in a two-body system. Published by the American Physical Society 2025

Low, Ian (ORCID:0000000275709597)↗

DOE OSTI2025

Coherent Spin Pumping Originated from Sub-Terahertz Néel Vector Dynamics in Easy Plane α -Fe 2 O 3 /Pt

We present a thorough study of spin-to-charge current interconversion in bulk and thin films of (0001) 𝛼-Fe2O3/Pt heterostructures by all-optical polarization-controlled microwave excitation at sub-Terahertz frequencies. Our results demonstrate that coherent spin pumping is generated through excitations of both the q-FM and q-AFM modes of antiferromagnetic resonance, provided that the corresponding selection rules are met. Our findings significantly advance current understanding of spin pumping in easy-plane antiferromagnets not only by claiming a substantial contribution from the Néel-vector dynamics of the q-AFM mode but also by experimentally determining the relative strength of the intra- and cross-sublattice components of the spin-mixing conductance, challenging recent reports where the absence of spin pumping from the q-AFM mode in Hematite was interpreted as a complete cancellation between these two components. We also provide an explanation for the previously reported observations and show how the q-AFM spin pumping actually vanishes for thin films, which we speculate being either due to an increased level of inhomogeneities or to insufficient film thickness for the q-AFM mode to fully realize.

Fritjofson, Gregory [University of Central Florida↗

DOE OSTI2021

Online PMU Missing Value Replacement Via Event-Participation Decomposition

We introduce a new method for online Phasor Measurement Unit (PMU) missing value replacement. Our approach allows us to decompose PMU event responses into a non-dynamic component (denoted the participation factor) that can be inferred directly from the past and a dynamic component that can be inferred directly from all other PMUs (denoted the event strength). When missing values occur, we can use these two components, which do not rely on the missing index, to estimate the correct value. The method is extremely fast and can easily be used for online applications. Furthermore, extensive testing on real power system event data reveals that our approach achieves state-of-the-art performance in terms of Mean Absolute Percent Errors (MAPEs) for PMU data dropped during event periods. Here, the method also yields an interpretable and simplified view of events for further analysis and applications. The method relies only on PMU data and does not take outside information such as network topology.

24 POWER TRANSMISSION AND DISTRIBUTION↗