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DOE OSTI2025

Anisotropic Thermal Transport in Quasi-2D Ruddlesden-Popper Hybrid Perovskite Superlattices

Two-dimensional hybrid metal-halide perovskites (2D-MHPs) have emerged as important solution-processed semiconductors with favorable optical and electronic properties for diverse applications in photovoltaics, optoelectronics, and spintronics. The quasi-2D layered structures, featuring large acoustic impedance mismatches between the organic and inorganic sublattices, are expected to result in distinct and anisotropic thermal transport properties along the cross-plane and in-plane directions. Here, we introduce transducer-free vibrational-pump-visible-probe (VPVP) approaches that enable accurate quantification of anisotropic thermal transport properties in various archetypical single-crystalline 2D-MHPs. Specifically, using VPVP spectroscopy and VPVP microscopy, we measure the anisotropic thermal diffusivities of 2D-MHPs with systematically varied Pb-I octahedral layer thicknesses, as well as organic spacer types and lengths, revealing how these structural parameters alter the cross-plane and in-plane thermal transport properties in distinct ways. While diffuse interface scattering plays an important role in dictating cross-plane thermal transport, in-plane thermal transport is primarily determined by phonon transport within interconnected inorganic layers. Density functional theory incorporating four-phonon scatterings provides further insight into the low thermal conductivity and modest thermal conduction anisotropy in 2D-MHPs. Our work demonstrates a new all-optical and noncontact method, which requires minimal sample preparation and allows direct visualization of cross-plane and in-plane thermal transport, potentially compatible with sample environments. The demonstrated VPVP approaches can advance understanding of thermal transport in 2D-MHPs as well as wide-ranging hybrid and polymeric semiconductors beyond 2D-MHPs.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Spin excitations in the kagome-lattice metallic antiferromagnet Fe 0.89 Co 0.11 Sn

Kagome-lattice materials have attracted tremendous interest due to the broad prospect for seeking superconductivity, quantum spin liquid states, and topological electronic structures. Among them, the transition-metal kagome lattices are high-profile objects for the combination of topological properties, rich magnetism, and multiple-orbital physics. Here we report an inelastic neutron scattering study on the spin dynamics of a kagome-lattice antiferromagnetic metal Fe 0.89 Co 0.11 Sn. Although the magnetic excitations can be observed up to ~250 meV, well-defined spin waves are only identified below ~90 meV and can be modeled using Heisenberg exchange with ferromagnetic in-plane nearest-neighbor coupling J 1 , in-plane next-nearest-neighbor coupling J 2 , and antiferromagnetic (AFM) interlayer coupling J c under linear spin-wave theory. Above ~90 meV, the spin waves enter the itinerant Stoner continuum and become highly damped particle-hole excitations. At the K point of the Brillouin zone, we reveal a possible band crossing of the spin wave, which indicates a potential Dirac magnon. Finally, our results uncover the evolution of the spin excitations from the planar AFM state to the axial AFM state in Fe 0.89 Co 0.11 Sn, solve the magnetic Hamiltonian for both states, and confirm the significant influence of the itinerant magnetism on the spin excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Development of Emergency Vehicle Preemption Strategies on Smart Corridors in a Digital Twin Environment

Emergency Response Vehicles (ERVs), such as firetrucks, ambulances, etc. operate with the purpose of saving lives and mitigating property damage. As such, ERV travel-time reductions may result in significant benefits to the community. A common strategy to improve travel times is Emergency Vehicle Preemption (EVP). EVP seeks to reduce ERV delays by providing the right-of-way to ERVs as they approach an intersection. This study proposes a new Dynamic Preemption strategy that determines the need for preemption prior to the ERV reaching the vicinity of the intersection, utilizing real-time data streams. This paper evaluates the effectiveness of some existing and proposed preempt control strategies using a digital twin testbed consisting of a series of signalized intersections on an urban arterial in Georgia. The best EVP strategy maximizes the improvement in ERV travel time while minimizing the adverse effect of preemption on the traffic in conflicting directions. Therefore, this study evaluates both the positive impact of EVP on the ERV as well as the adverse impact on the cross-street traffic. The study found that the potential exists for significant improvements in ERV travel time with the proposed Dynamic Preemption strategy, with minimal impact to the conflicting traffic. For the simulation corridor there was a 20% reduction in the ERV travel times with the implementation of the Dynamic Preemption strategy, compared to traditional EVP practices.

Roy, Somdut [Georgia Institute of Technology]↗

DOE OSTI2020

The Large-Scale Vorticity Balance of the Antarctic Continental Margin in a Fine-Resolution Global Simulation

The depth-integrated vorticity budget of a global, eddy-permitting ocean/sea ice simulation over the Antarctic continental margin (ACM) is diagnosed to understand the physical mechanisms implicated in meridional transport. The leading-order balance is between the torques due to lateral friction, nonlinear effects, and bottom vortex stretching, although details vary regionally. Maps of the time-averaged depth-integrated vorticity budget terms and time series of the spatially averaged, depth-integrated vorticity budget terms reveal that the flow in the Amundsen, Bellingshausen, and Weddell Seas and, to a lesser extent, in the western portion of East Antarctica, is closer to an approximate topographic Sverdrup balance (TSB) compared to other segments of the ACM. Correlation and coherence analyses further support these findings, and also show that inclusion of the vorticity tendency term in the response (the planetary vorticity advection and the bottom vortex stretching term) increases the correlation with the forcing (the vertical net stress curl), and also increases the coherence between forcing and response at high frequencies across the ACM, except for the West Antarctic Peninsula. Finally, these findings suggest that the surface stress curl, imparted by the wind and the sea ice, has the potential to contribute to the meridional, approximately cross-slope, transport to a greater extent in the Amundsen, Bellingshausen, Weddell, and part of the East Antarctic continental margin than elsewhere in the ACM.

58 GEOSCIENCES↗

DOE OSTI2025

Impact of increased smoothing by spectral dispersion bandwidth on stimulated Brillouin scattering in laser driven Hohlraums

Experiments were conducted at the National Ignition Facility (NIF) to investigate the impact of increased smoothing by spectral dispersion (SSD) bandwidth on the production of stimulated Brillouin scattering (SBS) within an indirect-drive inertial confinement fusion (ICF) Hohlraum. This was done in a subscale gold Hohlraum driven by 192 laser beams depositing 1.1 MJ of energy. The laser bandwidth was increased from 45 to 118 GHz (before frequency tripling) on the 30° and 50° cones, where backscatter could be measured using the Full Aperture Backscatter Station (FABS). It was expected that this 2.6-fold increase in bandwidth would suppress SBS generated within the Hohlraum plasma and lower the backscattered SBS energy on the 50° cones by over a factor of four. Experimental results, however, show that this SSD change only reduced the 50° cone SBS during the main capsule drive by -18±31% and -4.5±7.8% over the entire pulse. This is small compared to expected shot-to-shot SBS reproducibility (∼30%), such that the result can be considered within normal performance fluctuations. New 3D parallel paraxial code (pF3D) simulations, accounting for beam refractive intensification reproduce this result, suggesting that closer to 300 GHz of bandwidth would have been required to mitigate SBS to the expected level. Delivering such a high bandwidth is not feasible at NIF when operating at high peak power and would potentially prevent NIF’s ability to use cross-beam energy transfer (CBET) for implosion symmetry tuning.

Physics↗

DOE OSTI2026

Mapping Rydberg States of H 2 with the Halfium R-Matrix Method

In this article, we use the Halfium R-matrix method to investigate the Rydberg states of the H 2 molecule up to n = 20, filling the gap above the low-lying bound states already calculated with configuration interaction packages. Moreover, we show that the use of Quantum Defect Theory scaling laws, allows for a comprehensive analysis of the regular patterns resulting from the coupling between Rydberg series and doubly excited states. The results should open the door for more efficient quasi-diabatization of the potential energy curves which is required for calculating cross sections and rate coefficients of the (e + H 2 + ) collisional processes, involved in the plasma modeling for fusion devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Microscopic study of the fusion reactions 40,48 Ca+ 78 Ni and the effect of the tensor force

In this work, we provide a microscopic description of the fusion reactions between 40,48 Ca and 78 Ni. The internuclear potentials are obtained using the density-constrained (DC) time-dependent Hartree-Fock (TDHF) approach and fusion cross sections are calculated via the incoming wave boundary condition method. By performing DC-TDHF calculations at several selected incident energies, the internuclear potentials for both systems are obtained and the energy-dependence of fusion barrier are revealed. The influence of tensor force on internuclear potentials of 48 Ca+ 78 Ni is more obvious than those of 40 Ca+ 78 Ni. By comparing the calculated fusion cross sections between 40 Ca+ 78 Ni and 48 Ca+ 78 Ni, an interesting enhancement of subbarrier fusion cross sections for the former system is found, which can be explained by the narrow width of internuclear potential for 40 Ca+ 78 Ni while the barrier heights and positions are very close to each other. The tensor force suppresses the subbarrier fusion cross sections of both two systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Cross sections of 147–149 Sm( 6 Li,x) reactions for the production of 149 Tb for targeted alpha therapy

Terbium-149g (t 1/2 = 4.12 h) is of particular interest for targeted alpha therapy cancer treatment due to its ability to decay via both alpha and positron emission, making it a potential theranostic nuclide. Due to many challenges facing its production, there are limited facilities worldwide that have demonstrated the ability to produce this nuclide in quantities sufficient for medical research. Since the Cyclotron Institute at Texas A&M University is a specialized accelerator facility capable of accelerating a wide variety of ions, we are investigating production pathway options. One of the major challenges facing its production is the known co-production of the excited isomeric state, 149m Tb (t 1/2 = 4.1 min). However, this state does not decay to the ground state of 149g Tb, negating any potential contribution to its yield. Due to its short-half life, the cross section for the population of this state has never been measured. After calculating several potential reaction yields using predictive models, the reactions of 147–149 Sm( 6 Li,xn) 149 Tb were identified as candidates. Lithium-6 beams of varied energies between 45-65 MeV were impinged on enriched 147 Sm, 148 Sm, and 149 Sm targets at the Cyclotron Institute at Texas A&M University, and the reaction products were measured immediately following irradiation using high-purity germanium detectors, enabling detection of both 149m Tb and 149g Tb. Cross sections for all nuclides produced in sufficient activity in these reactions were also measured and reported here. We conclude that the population of 149m Tb is much preferred over population of the ground state for these 6 Li-induced reactions, and it is necessary to explore other options for 149g Tb production.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2020

Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations

The aqueous proton is a common and long-studied species in chemistry, yet there is currently intense interest devoted to understanding its hydration structure and transport dynamics. Typically described in terms of two limiting structures observed in gas-phase clusters, the Zundel H 5 O 2 + and Eigen H 9 O 4 + ions, the aqueous structure is less clear due to the heterogeneity of hydrogen bonding environments and room-temperature structural fluctuations in water. The linear infrared (IR) spectrum, which reports on structural configurations, is challenging to interpret because it appears as a continuum of absorption, and the underlying vibrational modes are strongly anharmonically coupled to each other. Recent two-dimensional IR (2D IR) experiments presented strong evidence for asymmetric Zundel-like motifs in solution, but true structure–spectrum correlations are missing and complicated by the anharmonicity of the system. In this study, we employ high-level vibrational self-consistent field/virtual state configuration interaction calculations to demonstrate that the 2D IR spectrum reports on a broad distribution of geometric configurations of the aqueous proton. We find that the diagonal 2D IR spectrum around 1200 cm –1 is dominated by the proton stretch vibrations of Zundel-like and intermediate geometries, broadened by the heterogeneity of aqueous configurations. There is a wide distribution of multidimensional potential shapes for the proton stretching vibration with varying degrees of potential asymmetry and confinement. In conclusion, we find specific cross peak patterns due to aqueous Zundel-like species. These studies provide clarity on highly debated spectral assignments and stringent spectroscopic benchmarks for future simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

coh3

CoH3 (CoH ver.3) is an optical model, exciton pre-equilibrium, and Hauser-Feshbach statistical model code, which calculates nuclear reaction cross sections for medium to heavy targets in the keV to MeV energy region. This program is written in standard C++, divided into approximately 200 source and header files. CoH solves the Schroedinger equation for optical potentials defined in the code, and calculates differential elastic scattering, reaction, and total cross sections, for neutron, proton, deuteron, triton, 3He, and alpha-particle. Deformed optical potentials are solved with the coupled-channels method, in which the ground state rotational band members, or vibrational phonon states are coupled. The optical model gives particle transmission coefficients that are fed into the statistical model calculations. CoH includes the pre-equilibrium model (exciton model), the direct/semidirect capture model, and the multi-stage Hauser-Feshbach statistical decay with width fluctuation correction based on the Gaussian orthogonal ensemble. For weakly coupled levels, the DWBA (distorted wave Born approximation) method is used to calculate the direct inelastic scattering process to the excited states.

Kawano, Toshihiko↗

DOE OSTI2024

Noise robust detection of quantum phase transitions

Quantum computing allows for the manipulation of highly correlated states whose properties quickly go beyond the capacity of any classical method to calculate. Thus one natural problem which could lend itself to quantum advantage is the study of ground-states of condensed matter models, and the transitions between them. However, current levels of hardware noise can require extensive application of error-mitigation techniques to achieve reliable computations. In this work, we use several IBM devices to explore a finite-size spin model with multiple “phaselike” regions characterized by distinct ground-state configurations. Using preoptimized Variational Quantum Eigensolver (VQE) solutions, we demonstrate that in contrast to calculating the energy, where zero-noise extrapolation is required in order to obtain qualitatively accurate yet still unreliable results, calculations of the energy derivative, two-site spin correlation functions, and the fidelity susceptibility yield accurate behavior across multiple regions, even with minimal or no application of error-mitigation approaches. Taken together, these sets of observables could be used to identify level crossings in a simple, noise-robust manner which is agnostic to the method of ground state preparation. This work shows promising potential for near-term application to identifying quantum phase transitions, including avoided crossings and nonadiabatic conical intersections in electronic structure calculations. Published by the American Physical Society 2024

Lively, Kevin (ORCID:0000000320981494)↗

DOE OSTI2021

Precision measurement of relative γ-ray intensities from the decay of 61Cu

A discrepancy, well outside reported uncertainties, has been observed between the accepted and measured values of the intensity ratio of the two strongest γ-ray following 61 Cu β + decay. This discrepancy has significant impact since the nat Ni(d,x) 61 Cu reaction has historically been one of only a few IAEA recommendations for use as a deuteron flux monitor and a considerable number of published cross sections measured in ratio to that beam monitor cross section may depend on the choice of either the first or second strongest ray in those calculations. To determine the magnitude of this error most precisely, over a hundred separate measurements of the 283 keV to 656 keV γ-ray emission ratio were collected from seven experiments and a variety of detectors and detection geometries. A weighted average of all these measurements indicates an error in the value listed in the Nuclear Data Sheets of 11% in either the primary or second-highest intensity γ-ray of 61 Cu, potentially introducing an 11% error in 61 Cu production cross section measurements, cross sections using nickel activation as a deuteron beam current monitor, or in dose rates when 61 Cu is used in nuclear medicine. General agreement with the Data Sheets with ten other intensity ratios suggests the most probable error is in the secondary (656 keV) emission, which accordingly should be updated from 10.8% to 9.69%.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Large two-photon cross sections and low-threshold multiphoton lasing of CdS/CdSe/CdS quantum shells

Colloidal quantum shells are spherical semiconductor quantum wells, which have shown strong promise as optical materials, particularly in classes of experiments requiring multiple excitons. The two-photon properties of CdS/CdSe/CdS quantum shell samples are studied here to demonstrate large non-linear absorption cross-sections while retaining advantageous multiexciton physics conferred by the geometrical structure. The quantum shells have large two-phonon cross sections (0.4–7.9 × 10 6 GM), which highlights their potential use in upconversion imaging in which large per particle two-photon absorption is critical. Time-resolved measurements confirmed that the quantum shells have long biexciton lifetime (>10 ns in the largest core samples reported here) and large gain bandwidth (>300 meV). The combination of these attributes with large two-photon cross sections makes the CdS/CdSe/CdS quantum shells excellent gain media for two-photon excitation. With a broad gain bandwidth and long gain lifetime, quantum shell solids support multimodal amplified spontaneous emission from excitons, biexcitons, and higher excited states. In conclusion, thresholds for amplified spontaneous emission and lasing, which are as low as 1 mJ cm −2 , are comparable to, or lower than, the thresholds reported for other colloidal materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Mobility of Radionuclides in Fractured Carbonate Rocks: Lessons from a Field-Scale Transport Experiment

Current research on radionuclide disposal is mostly conducted in granite, clay, saltstone, or volcanic tuff formations. These rock types are not always available to host a geological repository in every nuclear waste-generating country, but carbonate rocks may serve as a potential alternative. To assess their feasibility, a forced gradient cross-borehole tracer experiment was conducted in a saturated fractured chalk formation. The mobility of stable Sr and Cs (as analogs for their radioactive counterparts), Ce (an actinide analog), Re (a Tc analog), bentonite particles, and fluorescent dye tracers through the flow path was analyzed. The migration of each of these radionuclide analogs (RAs) was shown to be dependent upon their chemical speciation in solution, their interactions with bentonite, and their sorption potential to the chalk rock matrix. The brackish groundwater resulted in flocculation and immobilization of most particulate RAs. Nevertheless, the high permeability of the fracture system allowed for fast overall transport times of all aqueous RAs investigated. This study suggests that the geochemical properties of carbonate rocks may provide suitable conditions for certain types of radionuclide storage (in particular, brackish, high-porosity, and low-permeability chalks). Nevertheless, careful consideration should be given to high-permeability fracture networks that may result in high radionuclide mobility.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2023

Walking on the dark side: Anthropogenic factors limit suitable habitat for gray wolf ( Canis lupus ) in a large natural area covering Belarus and Ukraine

Due to successful conservation initiatives and legislations, the grey wolf (Canis lupus) is recolonising its historic range in Europe. However, wolves have never been extirpated across large areas in Eastern Europe but are often constrained to remote and inaccessible places due to centuries of persecution. This study aimed to identify the potentially suitable wolf habitats in Polesia, a massive cross-border lowland region extending over southern Belarus and northern Ukraine, which are often neglected in large carnivore studies at the continental scale. We hypothesized that anthropogenic rather than environmental factors govern wolf habitat suitability. We used a dataset of 4191 GPS locations obtained from radio-collared wolves (n = 26) and confirmed observations (n = 231) during 2014–2021 and applied maximum entropy method to estimate relative habitat suitability for wolves in Polesia. Artificial light at night (ALAN), proportion of cropland and tree cover were the most important factors affecting wolf habitat suitability. Road densities contributed poorly to predicting habitat suitability for wolves. Our models predicted a quarter of Polesia as suitable habitat and revealed priority areas connecting the important source populations in the Chornobyl Exclusion Zone in the east and the Bialowieza Forest in the west and thus essential for long-term wolf conservation. Our results provide the bases for effective, long-term wolf monitoring and management programs in both Belarus and Ukraine. However, national and transboundary wolf management in Polesia has been extremely challenging since 2022 due to the ongoing war and subsequent habitat degradation in this part of Europe.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Derivation of physical equations for high-speed laser welding using large language models

It is challenging to formulate complex physical phenomena that occur in a manufacturing process, particularly when the available data are limited, rendering conventional data-driven approaches ineffective. This study aims to predict humping onset in high-speed laser welding by introducing a novel framework, namely text-to-equations generative pre-trained transformer (T2EGPT). This method leverages the capabilities of large language models (LLMs), in combination with sparse experimental data and enriched literature data, to derive an interpretable and generalizable equation for predicting humping initiation. By capturing key correlations among physical parameters, T2EGPT generates a compact and dimensionless expression that accurately predicts hump formation. The equation reveals that humping arises from the interplay between inertia-driven backward melt flow and capillary-driven surface stabilization, where inertial forces drive molten metal backward and capillary forces resist surface deformation. Furthermore, compared to traditional data-driven models, T2EGPT demonstrates enhanced predictive accuracy and cross-material transferability. More broadly, this study highlights the potential of LLMs to integrate textual information with data-driven discovery, enabling the extraction of physical laws in data-scarce scientific domains.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Ultrafast Dynamics of Excited Electronic States in Nitrobenzene Measured by Ultrafast Transient Polarization Spectroscopy

We investigate ultrafast dynamics of the lowest singlet excited electronic state in liquid nitrobenzene using ultrafast transient polarization spectroscopy, extending the well-known technique of optical Kerr effect spectroscopy to excited electronic states. The third-order nonlinear response of the excited molecular ensemble is measured using a pair of femtosecond pulses following a third femtosecond pulse that populates the S 1 excited state. By measuring this response, which is highly sensitive to details of the excited state character and structure, as a function of time delays between the three pulses involved, we extract the dephasing time of the wave packet on the excited state. The dephasing time, measured as a function of time delay after pump excitation, shows oscillations indicating oscillatory wave packet dynamics on the excited state. Finally, from the experimental measurements and supporting theoretical calculations, we deduce that the wave packet completely leaves the S 1 state potential energy surface after three traversals of the intersystem crossing between the singlet S 1 and triplet T 2 states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

On the theory of nonhomogeneous nonequilibrium superconductivity in 2D systems with massless fermions

Here we analyze static and nonequilibrium superconducting properties of a 2D relativistic-like model system with local electron-electron interaction, Rashba spin-orbit interaction αR in presence of time-dependent in-plane magnetic field H(t). It is shown that similar to the 2D case with ordinary massive quasiparticle dispersion ε(k)~|k| 2 at large fields, such a system demonstrates a nonhomogeneous superconducting stripe phase with the order parameter Δ(r)=Δ(0)cos(2[μ B B×r]n/$\hbarυ_F$) (B is the magnetic induction, υF is the Fermi velocity, n is the normal to the plane, μ B is the Bohr magneton, and αR$\ll$υF) where the stripes are oriented along the B direction. In the considered system, the inter-stripe period L and the magnitude of the magnetic field B are related by a universal relation BL=$\hbarυ_F$/μ B ≃0.714∙10 -4 Tm. Contrary to the case of massive quasiparticles, where the condition α R ~υ F can be, in principle, satisfied by increasing α R or by charge doping (Fermi velocity decreasing), in a relativistic-like system, where υF is doping-independent and one-two orders of magnitude larger than typical Fermi velocity in the “standard” 2D systems, the stripe phase can be the ground state at a rather low doping level. We also analyzed the nonequilibrium properties of the system with a focus on the melting of the stripe order (when the magnetic field is quenched to a lower value) and stripe dynamics (when the field is rotated by 90° degrees) and found several notable results. In particular, it was shown that the stripe domains melt according to law R~1$\sqrt{t}$ at initial times, while at longer times they shrink exponentially. In the case of the flipped magnetic field, the stripe orientation gradually turns from x- to y-direction, and the intermediate “crossed-stripe” phase takes place during times of order of picoseconds. Such a crossed phase is built of periodic superconducting bubbles that potentially may have applications in modern ultrafast superconducting technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗