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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Colloquium : Quantum anomalous Hall effect

The quantum Hall (QH) effect, quantized Hall resistance combined with zero longitudinal resistance, is the characteristic experimental fingerprint of Chern insulators—topologically nontrivial states of two-dimensional matter with broken time-reversal symmetry. In Chern insulators, nontrivial bulk band topology is expressed by chiral states that carry current along sample edges without dissipation. Here, the quantum anomalous Hall (QAH) effect refers to QH effects that occur in the absence of external magnetic fields due to spontaneously broken time-reversal symmetry. The QAH effect has now been realized in four different classes of two-dimensional materials: (i) thin films of magnetically (Cr- and/or V-) doped topological insulators in the (Bi,Sb) 2 T 3 family, (ii) thin films of the intrinsic magnetic topological insulator MnBi 2 Te 4 , (iii) moiré materials formed from graphene, and (iv) moiré materials formed from transition-metal dichalcogenides. In this Colloquium, the physical mechanisms responsible for each class of QAH insulator are reviewed, with both differences and commonalities highlighted, and potential applications of the QAH effect are commented upon.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nanoscale interplay of native point defects near Sr-deficient SrxTiO 3 /SrTiO 3 interfaces

SrTiO 3 has many applications involving interfaces with other materials, but defects that affect the properties of SrTiO 3 films can also play a significant role at its heterointerfaces and even at junctions with nonstoichiometric SrTiO 3 . Depth-resolved cathodoluminescence spectroscopy (DRCLS) combined with systematic cation Sr content reduction in SrxTiO 3 ultrathin films grown on SrTiO 3 showed an interplay of native point defects and electronic structure within the Sr-deficient film and how interplay extends tens of nanometers into the substrate below. Understanding how defects form and affect interface electronic structure during epitaxial growth is central to improving complex oxide devices. Controlling the balance of oxygen vacancy defects with strontium vacancies and other acceptor-like defects can improve control over free carrier densities. Likewise, control over nanoscale defect charge distributions can advance new device features such as two-dimensional hole gases and the performance of existing devices such as ferroelectric tunnel junctions. This study shows how DRCLS directly measures the relative densities and spatial distributions of multiple native defects within and extending away from nanoscale SrxTiO 3 /SrTiO 3 junctions and how their interplay varies with controlled epitaxial growth. In turn, these growth-dependent defect variations can help guide SrTiO 3 epitaxial growth with other complex oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modulation of Electrostatic Potential in 2D Crystal Engineered by an Array of Alternating Polar Molecules

The moiré potential in rotationally misfit two-dimensional (2D) heterostructures has been used to build artificial exciton and electron lattices, which have become platforms for realizing exotic electronic phases. Here, we demonstrate a different approach to create a superlattice potential in 2D crystals by using the near field of an array of polar molecules. Here, a bilayer of titanyl phthalocyanine (TiOPc), consisting of alternating out-of-plane dipoles, is deposited on monolayer MoS 2 . Time-resolved two-photon photoemission spectroscopy reveals a pair of interlayer exciton states with an energy difference of ~0.1 eV, which is consistent with the electrostatic potential modulation induced by the TiOPc bilayer as determined by density functional theory calculations. Because the symmetry and the period of this potential superlattice can be changed readily by using molecules of different shapes and sizes, molecule/2D heterostructures can be promising platforms for designing artificial exciton and electron lattices.

2D heterostructures↗
DOE OSTI2022

Multiband superconductivity in strongly hybridized 1 T ' - WTe 2 / NbSe 2 heterostructures

The interplay of topology and superconductivity has become a subject of intense research in condensed-matter physics for the pursuit of topologically nontrivial forms of superconducting pairing. An intrinsically normal-conducting material can inherit superconductivity via electrical contact to a parent superconductor via the proximity effect, usually understood as Andreev reflection at the interface between the distinct electronic structures of two separate conductors. However, at high interface transparency, strong coupling inevitably leads to changes in the band structure, locally, owing to hybridization of electronic states. Here, we investigate such strongly proximity-coupled heterostructures of monolayer $1T$' - $\mathrm{WTe_2}$ grown on NbSe 2 by van der Waals epitaxy. The superconducting local density of states, resolved in scanning tunneling spectroscopy down to 500 mK, reflects a hybrid electronic structure well described by a multiband framework based on the McMillan equations which captures the multiband superconductivity inherent to the NbSe 2 substrate and that is induced by proximity to $\mathrm{WTe_2}$ self-consistently. Our material-specific tight-binding model captures the hybridized heterostructure quantitatively and confirms that strong interlayer hopping gives rise to a semimetallic density of states in the two-dimensional $\mathrm{WTe_2}$ bulk, even for nominally band-insulating crystals. The model further accurately predicts the measured order parameter Δ ≅ 0.6 meV induced in the $\mathrm{WTe_2}$ monolayer bulk, stable beyond a 2 T magnetic field. So we believe that our detailed multiband analysis of the hybrid electronic structure provides a useful tool for sensitive spatial mapping of induced order parameters in proximitized atomically thin topological materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Family of Robust and Strongly Luminescent CuI-Based Hybrid Networks Made of Ionic and Dative Bonds

The CuI-derived inorganic–organic hybrid compounds are considered as promising phosphors for the lighting industry. Herein, exploiting N-monoalkylated hexaminium salts, [R-HMTA]X (R = Me, Et, Pr, and propargyl; X = Cl and I), as multibridging ligands, we have designed and synthesized a unique class of one-dimensional and two-dimensional hybrid CuI-materials. The reactions of these salts with CuI give rise to All-in-One (AIO) type compounds combining ionic and dative bonds between inorganic and organic components. The latter is formed by structurally unique inorganic [Cu x I y ] (y–x)– clusters, chains, or sheets interconnected through [R-HMTA] + cations via multiple Cu–N bonds. The so-designed compounds at ambient temperature exhibit tunable luminescence spanning from deep blue to red color (λ em = 430–625 nm) with microsecond lifetimes and the quantum efficiency of up to 78%. Remarkably, the AIO materials feature nontrivial excitation- (ED) and temperature-dependent (TD) luminescence, allowing their emission color to be finely adjusted from deep blue to red through changing the excitation wavelength and/or temperature. Based on the TD emission spectroscopy and theoretical calculations, a possible mechanism of the luminescence has been proposed. In conclusion, the very interesting luminescence characteristics coupled with good thermal and photostability render these AIO hybrid materials possible candidates for applications in energy-efficient lighting devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synthetic Control of Exciton Dynamics in Bioinspired Cofacial Porphyrin Dimers

Understanding how the complex interplay among excitonic interactions, vibronic couplings, and reorganization energy determines coherence-enabled transport mechanisms is a grand challenge with both foundational implications and potential payoffs for energy science. We use a combined experimental and theoretical approach to show how a modest change in structure may be used to modify the exciton delocalization, tune electronic and vibrational coherences, and alter the mechanism of exciton transfer in covalently linked cofacial Zn-porphyrin dimers (meso-beta linked AB m-β and meso-meso linked AA m-m ). While both AB m-β and AA m-m feature zinc porphyrins linked by a 1,2-phenylene bridge, differences in the interporphyrin connectivity set the lateral shift between macrocycles, reducing electronic coupling in AB m-β and resulting in a localized exciton. Pump-probe experiments show that the exciton dynamics is faster by almost an order of magnitude in the strongly coupled AA m-m dimer, and two-dimensional electronic spectroscopy (2DES) identifies a vibronic coherence that is absent in AB m-β . Theoretical studies indicate how the interchromophore interactions in these structures, and their system-bath couplings, influence excitonic delocalization and vibronic coherence-enabled rapid exciton transport dynamics. Real-time path integral calculations reproduce the exciton transfer kinetics observed experimentally and find that the linking-modulated exciton delocalization strongly enhances the contribution of vibronic coherences to the exciton transfer mechanism, and that this coherence accelerates the exciton transfer dynamics. These benchmark molecular design, 2DES, and theoretical studies provide a foundation for directed explorations of nonclassical effects on exciton dynamics in multiporphyrin assemblies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Metal Chalcogenides for Neuromorphic Computing: Emerging Materials and Mechanisms

The approaching end of Moore's Law scaling has significantly accelerated multiple fields of research including neuromorphic-, quantum-, and photonic computing, each of which possesses unique benefits unobtained through conventional binary computers. One of the most compelling arguments for neuromorphic computing systems is power consumption, noting that computations made in the human brain are approximately 106 times more efficient than conventional CMOS logic. This review article focuses on the materials science and physical mechanisms found in metal chalcogenides that are currently being explored for use in neuromorphic applications. We begin by reviewing the key biological signal generation and transduction mechanisms within neuronal components of mammalian brains and subsequently compare with observed experimental measurements in chalcogenides. With robustness and energy efficiency in mind, we will focus on short-range mechanisms such as structural phase changes and correlated electron systems that can be driven by low-energy stimuli, such as temperature or electric field. We aim to highlight fundamental materials research and existing gaps that need to be overcome to enable further integration or advancement of metal chalcogenides for neuromorphic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Progress Report of Alloy 709 Performance in Liquid Sodium

With improved high-temperature properties, Alloy 709 shows great potential for advanced reactor applications. To understand the effects of sodium on A709, small tensile specimens were machined from two commercial heats and subject to sodium exposure in two forced convection loops operated by Argonne. Thermal aging experiments were also conducted in parallel to isolate any sodium-specific effects. An increasing trend in yield strength and a decrease trend in ultimate tensile strength can be seen with the increasing exposure time, suggesting microstructural changes at these temperatures. Nonetheless, the thermally aged and sodium exposed samples behaved similarly, implying no sodium-specific effect at these temperatures. In contrast, 316H SS exposed to sodium at 650°C showed a strong sodium effect. The different responses of A709 and 316H SS to sodium exposure is of interest and requires additional effort to understand. The cold traps of the sodium loop were replaced early in FY23. During a maintenance operation, an unexpected sodium leak incident occurred at one of the sodium loops, triggering an emergency response. An investigation into the incident revealed that the leak happened at a VCR fitting on the recently replaced cold trap. The metal gasket of the leaked VCR fitting was not compressed sufficiently. A dimensional mismatch between the new component and old piping configuration was responsible for a significant misalignment. A new cold trap with improved design is in production. The new design provides additional flexibility and an access point for post-installation helium leak check and for venting of trapped gas. These design features will make the system more error-tolerant and the installation quality verifiable. A thermodynamic analysis was performed to understand the carburization-decarburization behavior of A709 in sodium environment. The equilibrium carbon activity in the alloy was evaluated with M 23 C 6 , TiC, and NbC. The carburization-decarburization boundary was calculated with different methods developed previously. The results suggests that A709 will be carburized in SMT-1 and SMT-2, and can be decarburized in low-carbon-activity environments such as EBR-II at temperatures above 620-650°C. Nonetheless, A709 should be less likely to be decarburized than 316H SS when exposed to the same low-carbon-activity environment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Dual-Image Color Normalization to Enable High-Performance Concentrating Solar Optical Metrology

Concentrating Solar Power (CSP) requires precision mirrors, and these in turn require metrology systems to measure their optical slope. In this project we studied a color-based approach to the correspondence problem, which is the association of points on an optical target with their corresponding points seen in a reflection. This is a core problem in deflectometry-based metrology, and a color solution would enable important new capabilities. We modeled color as a vector in the [R,G,B] space measured by a digital camera, and explored a dual-image approach to compensate for inevitable changes in illumination color. Through a series of experiments including color target design and dual-image setups both indoors and outdoors, we collected reference/measurement image pairs for a variety of configurations and light conditions. We then analyzed the resulting image pairs by selecting example [R,G,B] pixels in the reference image, and seeking matching [R,G,B] pixels in the measurement image. Modulating a tolerance threshold enabled us to assess both match reliability and match ambiguity, and for some configurations, orthorectification enabled us to assess match accuracy. Using direct-direct imaging, we demonstrated color correspondence achieving average match accuracy values of 0.004 h, where h is the height of the color pattern. We found that wide-area two-dimensional and linear one-dimensional color targets outperformed hybrid linear/lateral gradient targets in the cases studied. Introducing a mirror degraded performance under our current techniques, and we did not have time to evaluate whether matches could be reliably achieved despite varying light conditions. Nonetheless, our results thus far are promising.

14 SOLAR ENERGY↗
DOE OSTI2022

Modeling the topographic influence on aboveground biomass using a coupled model of hillslope hydrology and ecosystem dynamics

Abstract. Topographic heterogeneity and lateral subsurface flow at the hillslope scale of ≤1 km may have outsized impacts on tropical forest through their impacts on water available to plants under water-stressed conditions. However, vegetation dynamics and finer-scale hydrologic processes are not concurrently represented in Earth system models. In this study, we integrate the Energy Exascale Earth System Model (E3SM) land model (ELM) that includes the Functionally Assembled Terrestrial Ecosystem Simulator (FATES), with a three-dimensional hydrology model (ParFlow) to explicitly resolve hillslope topography and subsurface flow and perform numerical experiments to understand how hillslope-scale hydrologic processes modulate vegetation along water availability gradients at Barro Colorado Island (BCI), Panama. Our simulations show that groundwater table depth (WTD) can play a large role in governing aboveground biomass (AGB) when drought-induced tree mortality is triggered by hydraulic failure. Analyzing the simulations using random forest (RF) models, we find that the domain-wide simulated AGB and WTD can be well predicted by static topographic attributes, including surface elevation, slope, and convexity, and adding soil moisture or groundwater table depth as predictors further improves the RF models. Different model representations of mortality due to hydraulic failure can change the dominant topographic driver for the simulated AGB. Contrary to the simulations, the observed AGB in the well-drained 50 ha forest census plot within BCI cannot be well predicted by the RF models using topographic attributes and observed soil moisture as predictors, suggesting other factors such as nutrient status may have a larger influence on the observed AGB. The new coupled model may be useful for understanding the diverse impact of local heterogeneity by isolating the water availability and nutrient availability from the other external and internal factors in ecosystem modeling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

A Numerical Study of Hypoxia in Chesapeake Bay Using an Unstructured Grid Model: Validation and Sensitivity to Bathymetry Representation

A three-dimensional unstructured-grid hydrodynamic and water quality model (Semi-implicit Cross-scale Hydroscience Intergrated System Model-Integrated Compartment Model) is applied successfully for Chesapeake Bay. The model is validated with observations of salinity, chlorophyll-a, dissolved oxygen, nutrients, and phytoplankton productions from the year 1991 to 1995 for the mainstem and some major tributaries, based on multiple model skill scores. Model experiments are conducted to test the importance of having (1) an accurate representation of bathymetry to correctly predict hypoxia and other processes and (2) a high-resolution model grid for tributaries to correctly simulate water quality variables. Further, comparison with the model experiment results with bathymetry smoothing indicates that bathymetry smoothing, as commonly used for many systems, changes the stratification and lateral circulation pattern, resulting in more salt intrusion into shallow water regions, and an increase in the freshwater age. Consequently, a model with bathymetry smoothing can lead to an unrealistic prediction of the distribution of hypoxia and phytoplankton production. Local grid refinement shows significant improvement of model simulations on local stratification and water quality variables. Overall, the use of high-resolution unstructured grid model leads to a faithful representation of the complex geometry, and thus a seamless cross-scale capability for simulating water quality processes in the Bay including tributaries and tidal creeks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

The use of idealised experiments in testing a new convective parametrization: Performance of CoMorph-A

CoMorph is a new mass-flux convection parametrization under development at the Met Office designed for use within the Unified Model and its successor model, LFRic. Use of a three-dimensional idealised model enables controlled tests of the performance of the scheme across different regimes. This includes the interaction between the physical parametrizations and the resolved dynamics, allowing study of the emergent organisation of convection on the resolved scale. A selection of well-known cases is revisited here, with the purpose of documenting the extent to which CoMorph captures a range of important, but challenging, behaviour such as the diurnal cycle and sensitivity to tropospheric moisture. Simulations using CoMorph-A, a new physics package, that has been demonstrated to perform well at numerical weather prediction (NWP) and climate scales, are compared against the current global atmosphere configuration and high-resolution results. In addition to an entirely new convection scheme, the package of changes includes significant changes to the cloud, microphysics, and boundary-layer parametrizations. Recognising that CoMorph-A is the first version of a scheme that will continue to be substantially developed and to obtain good performance, compromises in tuning have had to be made. These idealised tests therefore show what works well in this configuration, and what areas will require further work. As such, it is quite a demanding testbed and could be viewed as some of the equipment required for a “convective playground”.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Computational assessment of smooth and rough parameter dependence of statistics in chaotic dynamical systems

An assumption of smooth response to small parameter changes, of statistics or long-time averages of a chaotic system, is generally made in the field of sensitivity analysis, and the parametric derivatives of statistical quantities are critically used in science and engineering. In this paper, we propose a numerical procedure to assess the differentiability of statistics with respect to parameters in chaotic systems. Here, we numerically show that the existence of the derivative depends on the Lebesgue integrability of a certain density gradient function, which we define as the derivative of logarithmic SRB density along the unstable manifold. We develop a recursive formula for the density gradient that can be efficiently computed along trajectories, and demonstrate its use in determining the differentiability of statistics. Our numerical procedure is illustrated on low-dimensional chaotic systems whose statistics exhibit both smooth and rough regions in parameter space.

42 ENGINEERING↗
DOE OSTI2025

Bayesian inference of anisotropic 2D small-angle scattering from sparse measurement

Here, we present a Bayesian inference framework for reconstructing anisotropic two-dimensional small-angle scattering (2D SAS) patterns from sparse, noisy, or partially missing data. The method combines a symmetry-aware angular basis with radial Gaussian process priors to enable accurate, training-free interpolation and denoising. Computational benchmarks demonstrate reliable recovery of both isotropic and high-order anisotropic features under severe data reduction. Experimental validations on stretched polymers, sheared wormlike micelles, and carbon fibers show improved fidelity and resolution compared to raw measurements, achieving comparable accuracy with up to 50-fold fewer detected neutrons. This approach enables quantitative structural analysis under low-flux, time-limited, or single-shot conditions, extending the applicability of 2D SAS techniques to compact neutron sources and mechanically driven soft matter systems undergoing transient structural changes.

Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗
DOE OSTI2023

Topological Analysis of Temporal Hypergraphs

In this work we study the topological properties of temporal hypergraphs. Hypergraphs provide a higher dimensional generalization of a graph that is capable of capturing multi-way connections. As such, they have become an integral part of network science. A common use of hypergraphs is to model events as hyperedges in which the event can involve many elements as nodes. This provides a more complete picture of the event in comparison to the standard dyadic connection limitation of a graph. However, a common attribution to events is temporal information as an interval for when the event occurred. Consequently, a temporal hypergraph is born which accurately captures both the temporal information of events as well as their multi-way connections. Common tools for studying these temporal hypergraphs typically use summary statistics of snapshots from a sliding window procedure to capture changes in the underlying dynamics. However, these do not provide insight into how the changing structure of the hypergraph evolves and which components of the temporal hypergraph persist and are influential to the underlying system. To alleviate this need we leverage zigzag persistence from the field of Topological Data Analysis (TDA) to study the change in topological structure of time-evolving hypergraphs. We apply our pipeline to both a cyber security and social network dataset and show how the topological structure of their temporal hypergraphs change and can be used to understand the underlying dynamics.

hypergraphs, topological data analysis, zigzag per↗
DOE OSTI2025

Pyrochlore NaYbO2: A Potential Quantum Spin Liquid Candidate

The search for quantum spin liquids (QSL) and chemical doping in such materials to explore superconductivity have continuously attracted intense interest. Here, we report the discovery of a potential QSL candidate, pyrochlore-lattice β-NaYbO2. Colorless and transparent NaYbO2 single crystals, layered α-NaYbO2 (∼250 μm on edge) and octahedral β-NaYbO2 (∼50 μm on edge), were grown for the first time. Synchrotron X-ray single-crystal diffraction unambiguously determined that the newfound β-NaYbO2 belongs to the three-dimensional pyrochlore structure characterized by the R3̅m space group, corroborated by synchrotron X-ray and neutron powder diffraction and pair distribution function. Magnetic measurements revealed no long-range magnetic order or spin glass behavior down to 0.4 K with a low boundary spin frustration factor of 17.5, suggesting a potential QSL ground state. Under high magnetic fields, the potential QSL state was broken and spins order. Our findings reveal that NaYbO2 is a fertile playground for studying novel quantum states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Tokamak edge localized mode onset prediction with deep neural network and pedestal turbulence

Abstract A neural network, BES-ELMnet, predicting a quasi-periodic disruptive eruption of the plasma energy and particles known as edge localized mode (ELM) onset is developed with observed pedestal turbulence from the beam emission spectroscopy system in DIII-D. BES-ELMnet has convolutional and fully-connected layers, taking two-dimensional plasma fluctuations with a temporal window of size 128 µ s and generating a scalar output which can be interpreted as a probability of the upcoming ELM onset. As approximately labeled inter-ELM broadband ( 15 kHz ⩽ f ⩽ 150 kHz ) fluctuations are given to the network, BES-ELMnet learns by itself ELM-related precursors arising before the onsets through supervised learning scheme. BES-ELMnet achieves the gradually increasing ELM onset probabilities between two consecutive ELMs during the inter-ELM phases and can forecast the first ELM onsets which occur after the high confinement mode transition. We further investigate the network generality in terms of the selected frequency band to ensure the use of BES-ELMnet for various operation regimes without changing the trained architecture. Therefore, our novel prediction method will enhance a proactive high confinement mode control of fusion-grade plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗