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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Nanoscale Phase Identification Using Two-Dimensional Pair Correlation Functions: A Case Study on Hafnium Oxide

Accurate identification of local phases in nanocrystalline materials is essential for understanding their functional properties, but it remains a significant challenge for polymorphic materials to locally differentiate them at nanoscale. This challenge is further compounded in polycrystalline materials with randomly oriented grains and the coexistence of multiple phases. In this report, we present a methodology for phase and orientation identification at the nanoscale by leveraging vector pair correlation functions extracted from atomically resolved scanning transmission electron microscopy (STEM) images. We demonstrate the accuracy of the methodology on both simulated and experimental data from HfO 2 -based films, a material that exhibits multiple coexisting phases in films with thicknesses ranging from 5 to 20 nm. While demonstrated on HfO 2 films, the methodology can be extended to other polymorphic nanocrystalline systems with complex phase coexistence.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Out-of-time ordered correlation functions for the localized 𝑓 electrons in the Falicov-Kimball model

We provide an exact evaluation of the out-of-time correlation (OTOC) functions for the localized 𝑓-particle states in the Falicov-Kimball model within dynamical mean-field theory. Different regimes of quantum chaos and quantum scrambling are distinguished by the winding numbers of the block Toeplitz matrices used in the calculation. The similarities of these fermionic OTOCs and their logarithmic derivatives for time evolution with the OTOCs for quantum spin models with disorder are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Electronic correlations and topology in Kondo insulator PuB 6

Utilizing a combination of dynamical mean field theory (DMFT) and density functional theory, it has been theoretically proposed that PuB 6 is a strongly correlated topological insulator characterized by nontrivial 𝐙 2 topological invariants and metallic surface states [X. Deng et al., Phys. Rev. Lett. 111, 176404 (2013)]. Here, we demonstrate through low-temperature magnetotransport measurements and first-principles calculations that PuB 6 exhibits characteristics of a topological Kondo insulating state. These features include a transition in electrical resistivity from high-temperature, thermally activated behavior with a narrow gap at the Fermi level (Δ⁢𝜌 ∼ 20 meV) to a distinctive low-temperature plateau, as well as a surface-to-volume dependence of electrical resistivity at low temperatures. The topological nature of PuB 6 is further supported by the theoretical calculations, which show that GGA + 𝑈 is capable of capturing electronic, topological, and lattice properties of PuB 6 with much lower computational cost than DMFT.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Stretched exponential magnetic relaxation dynamics in artificial square ice revealed through x-ray photon correlation spectroscopy

X-ray photon correlation scattering measurements are undertaken on a thermally active artificial spin ice based on the square lattice, referred to as artificial square ice, to probe the fluctuation timescales as a function of temperature as the system passes through the paramagnetic-antiferromagnetic phase transition, which belongs to the two-dimensional Ising universality class. In the paramagnetic regime, a single exponential timescale is seen, whereas at and below the critical temperature, a stretched exponential decorrelation is observed, with the stretching exponent decreasing from unity down to below one-half as the temperature reduces. This trend is confirmed by kinetic Monte Carlo simulations of a simplified point-dipolar square ice system, and is in agreement with past theoretical work on the kinetic Ising model where stretched exponential relaxation due to equilibrium domain wall dynamics below the critical temperature was found.

36 MATERIALS SCIENCE↗
DOE OSTI2025

First-Principles Framework for the Prediction of Intersystem Crossing Rates in Spin Defects: The Role of Electron Correlation

Optically active spin defects in solids are promising platforms for quantum technologies. In this work, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical spin-polarization cycle used to address spin defects. Considering the nitrogen-vacancy center in diamond as a case study, we demonstrate that our framework effectively captures electron correlation effects in the calculation of many-body electronic states and their spin-orbit coupling and electron-phonon interactions, while systematically addressing finite-size effects. We validate our predictions by carrying out measurements of fluorescence lifetimes, finding excellent agreement between theory and experiments. The framework presented here provides a versatile and robust tool for exploring the optical cycle of varied spin defects entirely from first principles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Coupling strongly correlated electron systems to a tunable electronic reservoir

Here, we study the effect of coupling an electronic reservoir to a Hubbard model and to a dimer Hubbard model. This is motivated by recent experiments on the effect of illumination on the insulator-metal transition in a vanadium oxides and photoconductive cadmium sulfide heterostructure. We model the system as an electronic reservoir hybridized to the correlated system. We assume that the light intensity controls the hybridization coupling strength. We find that the light intensity acts similarly as the temperature in the weak interaction regime. This is consistent with the role played by electronic reservoirs in out-of-equilibrium systems. In contrast, qualitative differences appear at strong coupling. We show that modeling the V 2 ⁢O 3 compound with a Hubbard model, our results describe qualitatively well the observed illumination-driven suppression of the insulator-metal transition. In contrast, in the DHM results fail to capture the mild suppression observed in the case of VO 2 . This indicates that the lattice may play an important role in this case.

Materials Science↗
DOE OSTI2025

Theory of x-ray photon correlation spectroscopy for multiscale flows

Complex multiscale flows associated with instabilities and turbulence are commonly induced under high-energy density (HED) conditions, but accurate measurement of their transport properties has been challenging. X-ray photon correlation spectroscopy (XPCS) with coherent x-ray sources can, in principle, probe material dynamics to infer transport properties using time autocorrelation of density fluctuations. Here we develop a theoretical framework for utilizing XPCS to study material diffusivity in multiscale flows. We extend single-scale shear flow theories to broadband flows using a multiscale analysis that captures shear and diffusion dynamics. Our theory is validated with simulated XPCS for Brownian particles advected in multiscale flows. We demonstrate the versatility of the method over several orders of magnitude in timescale using sequential-pulse XPCS, single-pulse x-ray speckle visibility spectroscopy (XSVS), and double-pulse XSVS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Measurement of Photovoltaic Module Deformation Dynamics During Hail Impact Using Digital Image Correlation

Stereo high-speed video of photovoltaic modules undergoing laboratory hail tests was processed using digital image correlation to determine module surface deformation during and immediately following impact. The purpose of this work was to demonstrate a methodology for characterizing module impact response differences as a function of construction and incident hail parameters. Video capture and digital image analysis were able to capture out-of-plane module deformation to a resolution of ±0.1 mm at 11 kHz on an in-plane grid of 10 × 10 mm over the area of a 1 × 2 m commercial photovoltaic module. With lighting and optical adjustments, the technique was adaptable to arbitrary module designs, including size, backsheet color, and cell interconnection. Furthermore, impacts were observed to produce an initially localized dimple in the glass surface, with peak deflection proportional to the square root of incident energy. Subsequent deformation propagation and dissipation were also captured, along with behavior for instances when the module glass fractured. Natural frequencies of the module were identifiable by analyzing module oscillations postimpact. Limitations of the measurement technique were that the impacting ice ball obscured the data field immediately surrounding the point of contact, and both ice and glass fracture events occurred within 100 μs, which was not resolvable at the chosen frame rate. Increasing the frame rate and visualizing the back surface of the impact could be applied to avoid these issues. Applications for these data include validating computational models for hail impacts, identifying the natural frequencies of a module, and identifying damage initiation mechanisms.

14 SOLAR ENERGY↗
DOE OSTI2024

T -matrix analysis of static Wilson line correlators from lattice QCD at finite temperature

Here, we utilize a previously constructed thermodynamic T -matrix approach to the quark-gluon plasma (QGP) to derive constaints on its input by using results on Wilson line correlators (WLCs) of a static quark-antiquark pair from 2 + 1-flavor lattice-QCD (lQCD) computations with realistic pion mass. The self-consistent T -matrix results, which include previous constraints from the lQCD equation of state in the light-parton sector, can describe the lQCD data for WLCs fairly well once refinements of its driving kernel are applied. In particular, the input potential requires less screening than what has been inferred from previous T-matrix analyses. Pertinent predictions for the spectral and transport properties of the QGP are discussed, including the spatial diffusion coefficient for heavy quarks; the latter turns out to have a rather weak temperature dependence, in approximate agreement with recent unquenched lQCD results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Analysis strategy for ultrafast X-ray photon correlation spectroscopy

We explain an analysis strategy for ultrafast X-ray photon correlation spectroscopy, a technique enabled by X-ray free electron lasers to probe nano- and atomic-scale dynamics in complex systems on nanosecond timescales or faster. Central to the technique is the methodology for extracting contrast in coherent X-ray diffraction patterns, known as speckle patterns. Guided by simulations, we analyze common challenges and examine errors encountered in contrast extraction. A method for accurately determining contrast amid shot noise across a wide range of count rates is presented.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Insights into Slip-Rate Time Functions, Rupture Parameter Correlations, and Ground Motions from Validated Multicycle Earthquake Ruptures

Earthquake strong-motion predictions using kinematic source modeling require knowledge of the slip-rate functions (SRFs) along the rupture and their distinct characteristics in asperities, background (off-asperity) areas and near the surface. Here, in this study we analyzed SRFs from well-validated, self-consistent, and fully dynamic rupture models from earthquake cycles obeying a rate-and-state friction law, from our companion study (Galvez et al., 2021). The shapes of SRFs in asperities are well described by the regularized Yoffe function (RYF), which has only two parameters: rise time T r and smoothing time T s , which control the generation of long- and short-period ground motions, respectively. In background areas, we demonstrate that, in addition to the primary rupture, multiple secondary ruptures may also nucleate from rupture heterogeneities related to asperities, resulting in SRFs with multiple peaks. Because it is impossible to fit a multiple-peak SRF by the single-peak RYF, we describe SRFs in background areas in an effective way by fitting their amplitude spectra with the RYF spectra. Such spectrally effective RYFs capture salient aspects of seismic-wave generation and can be used in rupture generators for strong motion prediction. We found that small T s values correlate with small characteristic weakening distances, large peak slip rates (PSRs), and large rupture velocities. T r values are larger in background areas and smaller in asperities. Within the shallow aseismic zone, T s values approximately quadruple whereas T r values approximately double. Because of this dominant T s increase, PSR values decrease in the near-surface zone. These features indicate that the generation of strong motions by the near-surface portions of the rupture is negligible in the studied scenarios.

Geosciences↗
DOE OSTI2024

Measures of Holographic Correlation: Discovery, Interpretation, Application (Final Report)

The main goals of this project were twofold: (1) to find measures of quantum correlations that are amenable to interpretation in a holographic context, and use these measures to develop a more detailed understanding of holography itself and (2) To use insights developed in a holographic setting to better understand the theory of quantum information in more traditional (nonholographic) settings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Initial Split Disk Mechanical Testing Studies with a Digital Image Correlator

Nuclear graphite plays a pivotal role in the advanced reactor program. Consequently, developing a viable method to measure and evaluate small samples is essential. The Digital Image Correlation (DIC) technique allows for the examination of much smaller components in real-time applications, particularly concerning reactor capsule design and placement within the reactor. These samples become crucial for understanding the behavior of nuclear graphite before and after radiation exposure. They serve as a means to analyze changes and effectively measure the mechanical strength properties, which may or may not alter following irradiation.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Photoinduced Melting of V 4 O 7 Correlated State

The compound V 4 O 7 is one of the Magnéli phase (V n O 2n - 1 , n = 3, 4, …, 9) correlated vanadium oxides with distinct intriguing electronic and structural properties. The possibility to manipulate the phase state of V 4 O 7 on an ultrafast time scale by light makes this material promising for potential applications in photonics, optoelectronics, quantum, and neuromorphic circuit design. In this work, the ultrafast spectroscopy of V 4 O 7 reveals the second-order nature of the photoinduced insulator-to-metal transition, emphasizing electronic and lattice contributions. The findings reveal the influence of the laser excitation level and temperature on these dynamics, providing a comprehensive understanding of V 4 O 7 structural changes and response to external stimuli. The phenomenological model based on the Landau–Ginzburg formalism provides a robust framework for explaining the photoinduced transition dynamics, showing a detailed picture of the light interaction with the electronic and lattice subsystems. This integrated approach significantly enhances the understanding of V 4 O 7 complex behavior upon photoexcitation, opening new possibilities for developing new optoelectronic devices and noninvasive optical control of the phase transition pathways in vanadates.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Elucidate the Thermal Degradation Mechanism of Y6‐Based Organic Solar Cells by Establishing Structure‐Property Correlation

Abstract Organic solar cells (OSCs) achieved performance booming benefiting from the emerging of non‐fullerene acceptors, while inadequate device stability hampers their further application. At present, the prevalent belief attributes the inevitable thermal degradation of OSC device to morphological instability caused by excessive phase separation and crystallization in the active layer during device operation. However, it is inapplicable for state‐of‐art Y6‐based devices which strongly degrade before large‐scale morphology change. Herein, an alternative degradation mechanism is elucidated wherein molecular orientation change and demixing induced performance degradation in Y6‐based devices. Distinct from IT‐4F‐based counterpart, Y6‐based devices suffer severe thermal degradation dominated by open‐circuit voltage (V OC ) and fill factor (FF) losses. TheV OC loss is attributed to molecular orientation transition of polymer donors from edge‐on to face‐on, leading to a strong built‐in potential reduction and increase in non‐radiative loss due to energy level shifting. As forFFdecay, discontinuous acceptor phases result in electron mobility decrease by over orders of magnitude, originating from the increased molecular stacking and phase separation. This work reveals the thermal degradation mechanism for Y6‐based devices and correlates the photoelectric properties with morphology instability, which will offer guidance for improving the stability of high‐performance OSCs.

Chemistry↗
DOE OSTI2024

Correlation of Band Bending and Ionic Losses in 1.68 eV Wide Band Gap Perovskite Solar Cells

Abstract Perovskite solar cells (PSCs) are promising for high‐efficiency tandem applications, but their long‐term stability, particularly due to ion migration, remains a challenge. Despite progress in stabilizing PSCs, they still fall short compared to mature technologies like silicon. This study explores how different piperazinium salt treatments using iodide, chloride, tosylate, and bistriflimide anions affect the energetics, carrier dynamics, and stability of 1.68 eV bandgap PSCs. Chloride‐based treatments achieved the highest power conversion efficiency (21.5%) and open‐circuit voltage (1.28 V), correlating with stronger band bending and n‐type character at the surface. At the same time, they showed reduced long‐term stability due to increased ionic losses. Tosylate‐treated devices offered the best balance, retaining 96.4% efficiency after 1000 h (ISOS‐LC‐1I). These findings suggest that targeted surface treatments can enhance both efficiency and stability in PSCs.

14 SOLAR ENERGY↗
DOE OSTI2025

Assessing the Performance of Exchange‐Correlation Density Functionals in Describing the Iron‐Catalyzed Ammonia Synthesis System

Density functional theory (DFT) has been widely employed for elucidating mechanistic aspects of heterogeneous catalysis. However, the accuracy of DFT calculations relies heavily on selecting an exchange-correlation (XC) functional that correctly describes the electronic structure of materials involved in the reactions. This study assesses the accuracy of several XC density functionals for modeling the iron-catalyzed ammonia synthesis system. In the assessment of functional accuracy, experimental references are compared to DFT-calculated values for the formation energy of gas-phase ammonia and nitrogen, bulk Fe/Fe-nitride (γ′-Fe 4 N) lattice constants and cohesive/formation energies, and nitrogen and ammonia binding energies on Fe(100), Fe(111), Fe(110), and γ′-Fe 4 N(111). It is observed that the experimental value for each of these descriptors is accurately modeled by at least one functional. RPBE alone provides reliable estimates for both the lattice constant and cohesive energy of Fe and γ′-Fe 4 N. Temperature-programmed desorption experiments led to estimates for N and NH 3 adsorption across several Fe-based facets that are best captured by RPBE. These results highlight the importance of choosing an appropriate XC functional that accurately describes experimental systems and offer insights into effectively modeling the interactions between nitrogen and ammonia on Fe-based surfaces.

adsorption↗