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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Unconventional Anomalous Hall Effect Driven by Self‐Intercalation in Covalent 2D Magnet Cr 2 Te 3

Covalent 2D magnets such as Cr 2 Te 3 , which feature self-intercalated magnetic cations located between monolayers of transition-metal dichalcogenide material, offer a unique platform for controlling magnetic order and spin texture, enabling new potential applications for spintronic devices. Here, it is demonstrated that the unconventional anomalous Hall effect (AHE) in Cr 2 Te 3 , characterized by additional humps and dips near the coercive field in AHE hysteresis, originates from an intrinsic mechanism dictated by the self-intercalation. This mechanism is distinctly different from previously proposed mechanisms such as topological Hall effect, or two-channel AHE arising from spatial inhomogeneities. Crucially, multiple Weyl-like nodes emerge in the electronic band structure due to strong spin-orbit coupling, whose positions relative to the Fermi level is sensitively modulated by the canting angles of the self-intercalated Cr cations. These nodes contribute strongly to the Berry curvature and AHE conductivity. This component competes with the contribution from bands that are less affected by the self-intercalation, resulting in a sign change in AHE with temperature and the emergence of additional humps and dips. The findings provide compelling evidence for the intrinsic origin of the unconventional AHE in Cr 2 Te 3 and further establish self-intercalation as a control knob for engineering AHE in complex magnets.

2D magnets↗
DOE OSTI2026

Catalytic resonance theory for the kinetics of photon-promoted catalysis

The illumination of catalytic surfaces with a continuous or pulsed stream of photons dynamically modulates surface chemistry for faster rates, non-equilibrium conversion, or product selectivity control. To establish fundamental principles of dynamic photon-modulated catalysis, the photocatalytic conversion of a generic surface reaction was simulated using the kinetic Monte Carlo method to understand the kinetic implications of an independent stream of photons that promotes surface product desorption. The time-averaged photocatalytic rate at differential conditions for varying photon flux and temperatures indicated three kinetic regimes described by product thermal desorption control, surface reaction control, and an intermediate kinetic regime with a zero slope Arrhenius plot, consistent with a degree of rate control dominated by the photon arrival frequency (i.e., per-site photon flux). Here, the maximum photocatalytic rate occurred orders of magnitude above the Sabatier limit at the resonance frequency, identified as the photon arrival frequency matching the surface reaction rate constant.

Canavan, Jesse R. [University of Minnesota, Minnea↗
DOE OSTI2026

Quantitative measurement of pebble fuel anisotropy using generalized ellipsometry

The renewed development of high-temperature gas-cooled reactors has created a need to modernize pebble fuel quality control methods. One important specification in these methods is the coefficient of thermal expansion (CTE) anisotropy, which reflects graphite grain alignment and affects fuel performance. This study investigates the feasibility of using two-modulator generalized ellipsometry microscopy (2-MGEM) as a potential surrogate metric for CTE anisotropy. Graphite matrix compacts with controlled levels of anisotropy were fabricated by varying pre-pressures during forming and were subsequently characterized using both optical dilatometry and 2-MGEM. Measured responses were compared to an isotropic reference pebble produced using an industrial manufacturing process to provide a practical baseline. The resulting measurements revealed a strong quantitative correlation between the CTE anisotropy ratio and the corresponding diattenuation ratio. However, propagated measurement uncertainties in the optical method were found to limit definitive pass/fail discrimination, highlighting the need for improved precision before qualification as a quality control tool. Still, the results establish a quantitative relationship between optical and CTE anisotropy and support further development of 2-MGEM as a potential surrogate method for evaluating graphite matrix anisotropy in pebble fuel manufacturing.

Raftery, Alicia [ORNL] (ORCID:0000000259076427)↗
DOE OSTI2026

Synergistic Evolution of Segmental Motion and Cooperative Relaxation within the Amorphous Phase of Organic Mixed Ionic-Electronic Conductors

Organic mixed ionic-electronic conductors (OMIECs) facilitate a variety of electrochemical processes and feature a heterogeneous microstructure composed of both crystalline and amorphous phases. However, structural evolution in amorphous regions during electrochemical doping remains poorly understood, limiting our understanding of mixed conduction mechanisms. Here, in this work, we develop operando chip calorimetry to probe amorphous phase evolution in poly­(3,4-ethylenedioxythiophene):poly­(styrenesulfonate) (PEDOT:PSS) under swelling and electrochemical (de)­doping. Our results reveal that amorphous regions providing ionic transport pathways and those within electronic transport channels undergo heterogeneous, yet synergistic, evolution during electrochemical modulation. The cooperative interplay between segmental motion and relaxation maintains ionic conductivity and intergrain electronic transport upon electrowetting and doping, while facilitating efficient ion hopping and adaptable chain conformations during dedoping. Such synergies are more pronounced in loose structures featuring a fibrillar morphology, which exhibit lower glass transition temperatures (T g ) and higher fragility (m). High-throughput robotic screening further establishes a strong correlation between elevated m/T g ratios and enhanced mixed conduction. These findings elucidate the role of the amorphous phase in the synthesis of OMIECs and underscore the potential of operando chip calorimetry in uncovering structure–property relationships in electroactive polymers.

amorphous phase↗
DOE OSTI2023

A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO3

Abstract The relationship between electron–phonon ( e -ph) interactions and charge-density-wave (CDW) order in the bismuthate family of high-temperature superconductors remains unresolved. We address this question using nonperturbative hybrid Monte Carlo calculations for the parent compound BaBiO 3 . Our model includes the Bi 6 s and O 2 p σ orbitals and coupling to the Bi-O bond-stretching branch of optical phonons via modulations of the Bi-O hopping integral. We simulate three-dimensional clusters of up to 4000 orbitals, with input model parameters taken from ab initio electronic structure calculations and a phonon energy ℏΩ 0 = 60 meV. Our results demonstrate that the coupling to the bond-stretching modes is sufficient to reproduce the CDW transition in this system, despite a relatively small dimensionless coupling. We also find that the transition deviates from the weak-coupling Peierls’ picture. This work demonstrates that off-diagonal e -ph interactions in orbital space are vital in establishing the bismuthate phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Structural modulation, physical properties, and electronic band structure of the kagome metal UCr 6 ⁢Ge 6

The chemical flexibility of the 𝑅⁢𝑀 6 ⁢𝑋 6 stoichiometry, where an 𝑓-block element is intercalated in the CoSn structure type, allows for the tuning of flatbands associated with kagome lattices to the Fermi level and for emergent phenomena due to interactions between the 𝑓- and 𝑑-electron lattices. Yet, 5⁢𝑓 members of the “166” compounds are underrepresented compared with 4⁢𝑓 members. In this work, we report single-crystal growth of UCr 6 ⁢Ge 6 , which crystallizes in a monoclinically distorted Y 0.5⁢ Co 3 ⁢Ge 3 -type structure. The real-space character of the modulation, which is unique within the 𝑅⁢𝑀 6 ⁢𝑋 6 family, is approximated by a 3×1×2 supercell of the average monoclinic cell. The compound has kagome-lattice flatbands near the Fermi level and a moderately enhanced electronic heat capacity, as evidenced by its low-temperature Sommerfeld coefficient (𝛾=86.5 mJ mol −1 K −2 ) paired with band structure calculations. The small, isotropic magnetization and featureless resistivity of UCr 6 ⁢Ge 6 suggest itinerant uranium 5⁢𝑓 electrons and Pauli paramagnetism. Angle-resolved photoemission spectroscopy results provide evidence for uranium 5⁢𝑓 weight at the Fermi level and for a flatband near the Fermi level associated with the chromium 3⁢𝑑 kagome lattice. The isotropic magnetic behavior of the uranium 5⁢𝑓 electrons starkly contrasts with localized behavior in other uranium 166 compounds, highlighting the high tunability of the magnetic ground state across the material family.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Development of Whole System Digital Twins for Advanced Reactors: Leveraging Graph Neural Networks and SAM Simulations

Here, in this work, we introduce a novel method to develop whole system digital twins (DTs) for advanced nuclear reactors. This method treats a complex reactor system as a heterogeneous graph: with the system components as different types of graph nodes and their physical interconnections as edges. Based on the heterogeneous graph, a graph neural network combining graph convolution and temporal node attention is developed as the DT, facilitating a comprehensive understanding of the system's dynamic behavior. By utilizing the System Analysis Module (SAM) code for simulating various operational transients, we develop a graph-based database that trains the DT. This DT is characterized by two primary functions: It can infer the entire system's status using sparse node information, and it can predict the progress of transients based on current and historical system information. Our approach is validated through case studies on the Experimental Breeder Reactor II (EBR-II) system and a generic Fluoride-salt-cooled High-temperature Reactor (gFHR), demonstrating the DT's accuracy in forecasting operational transients. The DT's rapid computation capabilities enhance its potential for supporting advanced reactor operations, offering benefits in intelligent simulation, autonomous control, and anomaly detection, paving the way for improved safety analysis and intelligent component health management for advanced reactor systems and reducing their operations and maintenance cost.

EBR-II↗
DOE OSTI2022

Modulation of the Eastern Equatorial Pacific Seasonal Cycle by Tropical Instability Waves

Feedbacks from tropical instability waves (TIWs) on the seasonal cycle of the eastern Pacific Ocean are studied using two eddy-rich ocean simulations, with and without TIWs. By warming the equatorial waters by up to 0.4°C through nonlinear advection in boreal summer and fall, TIWs reduce the amplitude of the seasonal cycle in upper ocean temperatures. In addition, TIWs stabilize the upper part of the Equatorial Undercurrent (EUC) through enhanced barotropic energy conversion, leading to a year-round weakening by -0.15 m s -1 and preventing an unrealistic re-intensification in boreal fall usually found in non-eddy resolving models. A coarser simulation at 1-degree horizontal resolution fails to reproduce the TIW-induced nonlinear warming of equatorial waters, but succeeds in inhibiting the EUC re-intensification. This suggests a threshold effect in TIW strength, associated with the model's ability to simulate eddies, which may be responsible for long-standing biases displayed by global climate models in this region.

58 GEOSCIENCES↗
DOE OSTI2025

Packaging a 650V/400A GaN Half-bridge Power Module with Ultra-low Parasitics for Electric Vehicle Drive Applications

This paper proposes a compact and efficient half-bridge power module with three 650 V / 150 A GaN dies in parallel. The power module incorporates a main power printed circuit board (PCB), an interface PCB, and a flex PCB to achieve low parasitics in both power loop and gate-side connection, resolving the issue of high parasitics typically encountered with wire bonding in high-current applications. Additionally, the interface PCB decouples the design constraints between the power loop and the gate loops. The proposed design is optimized with a vertical loop configuration to reduce power loop inductance through magnetic flux cancellation. Finite element analysis indicates that the power loop inductance is 0.58 nH at 100 MHz, while the maximum die junction temperature reaches 131 °C under an ambient temperature of 65 °C and a load current of 385 A. The proposed multi-piece PCB structure reduces the inductance of the drive circuit to minimize EMI and to mitigate false triggering. At the same time, it reduces impedance mismatches across different driver circuits, thereby achieving dynamic current sharing in multi-chip parallel configurations. Under simulation conditions of 400 V / 385 A, the current imbalance among chips was limited to 5 A. A 400 V / 385 A double-pulse test was conducted to experimentally validate the performance of the proposed power module.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Impacts of Degradation on Water, Energy, and Carbon Cycling of the Amazon Tropical Forests

Selective logging, fragmentation, and understory fires directly degrade forest structure and composition. However, studies addressing the effects of forest degradation on carbon, water, and energy cycles are scarce. Here, we integrate field observations and high-resolution remote sensing from airborne lidar to provide realistic initial conditions to the Ecosystem Demography Model (ED-2.2) and investigate how disturbances from forest degradation affect gross primary production (GPP), evapotranspiration (ET), and sensible heat flux (H). We used forest structural information retrieved from airborne lidar samples (13,500 ha) and calibrated with 817 inventory plots (0.25 ha) across precipitation and degradation gradients in the eastern Amazon as initial conditions to ED-2.2 model. Our results show that the magnitude and seasonality of fluxes were modulated by changes in forest structure caused by degradation. During the dry season and under typical conditions, severely degraded forests (biomass loss ≥66%) experienced water stress with declines in ET (up to 34%) and GPP (up to 35%) and increases of H (up to 43%) and daily mean ground temperatures (up to 6.5°C) relative to intact forests. In contrast, the relative impact of forest degradation on energy, water, and carbon cycles markedly diminishes under extreme, multiyear droughts, as a consequence of severe stress experienced by intact forests. Our results highlight that the water and energy cycles in the Amazon are driven by not only climate and deforestation but also the past disturbance and changes of forest structure from degradation, suggesting a much broader influence of human land use activities on the tropical ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Magnetic excitations and absence of charge order in the van der Waals ferromagnet Fe 4.75 GeTe 2

Understanding the ground state of van der Waals (vdW) magnets is crucial for designing devices leveraging these platforms. Here, we investigate the magnetic excitations and charge order in Fe 4.75 GeTe 2 , a vdW ferromagnet with ≈ 315 K Curie temperature. Using Fe L 3 -edge resonant inelastic X-ray scattering, we observe a dual nature of magnetic excitations, comprising a coherent magnon and a broad non-dispersive continuum extending up to 150 meV, 50% higher than in Fe 2.72 GeTe 2 . The continuum intensity is sinusoidally modulated along the stacking direction L, with a period matching the inter-slab distance. Our results indicate that while the dual character of the magnetic excitations is generic to Fe-Ge-Te vdW magnets, Fe 4.75 GeTe 2 exhibits a longer out-of-plane magnetic correlation length, suggesting enhanced 3D magnetic character. Furthermore, resonant X-ray diffraction reveals that previously reported ±(1/3, 1/3, L) peaks originate from crystal structure rather than from charge order.

Ferromagnetism↗
DOE OSTI2022

Transient reshaping of intraband transitions by hot electrons

Hot electrons, far above the lattice temperature of a material, present opportunities for enhanced solar energy harvesting or performance of otherwise unfavorable chemistry. The spectroscopic signatures and dynamics of hot carrier absorption and emission have been extensively studied in bulk and nanoscopic semiconductors, but the effects on intraband transitions are largely unexplored. In this work, the effect of hot electrons on the properties of colloidal quantum wells made of cadmium selenide is examined using ultrafast spectroscopy. Similar to expitaxial quantum wells, these atomically precise materials support intersubband transitions (a class of intraband transitions in 1D and 2D materials) in the near-infrared spectral window. Using energy-dependent photoexcitation, it is shown that electrons reach effective temperatures of 2000 K or greater. This results in a substantial transient shift in the oscillator strength of the instersubband transition to lower energies on a sub-picosecond time-scale. Similar heating of electrons is achieved under mid-infrared re-excitation, which permits ultrafast transmittance modulation throughout the near-infrared.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Verification and Validation of Spectral Element Code for Supercritical CO2 Flow in Vertical Heated Tubes

The investigation of heat transfer in supercritical CO2 (sCO2) has garnered considerable attention in recent decades, given sCO2's potential as a promising working fluid for advanced power conversion cycles. Despite previous research efforts, there are still gaps in our understanding of sCO2 heat transfer, particularly in conditions associated with heat transfer deterioration. To delve into sCO2 heat transfer more comprehensively, we propose employing the high-fidelity computational fluid dynamics code NekRS to simulate sCO2 flow using the large eddy simulation technique. Through graphics processing unit acceleration, NekRS achieves a higher computational speed than traditional CPU-based systems. However, before using NekRS in practical applications involving sCO2, it is imperative to perform verification and validation. Here, this paper presents our efforts to verify and validate the NekRS code's capability for simulating sCO2 using heated vertical tubes, where heat transfer deterioration usually happens. To accommodate the unique properties of sCO2, we have modified the NekRS code by integrating third-party property modules, such as REFPROP and PROPATH. Our simulations are compared with experimental and numerical data from the literature, instilling confidence in leveraging NekRS for future engineering applications. Our simulations also reveal that the accuracy of the property module significantly impacts the results, with REFPROP outperforming PROPATH for sCO2 properties. Additionally, we observed that, depending on the flow direction, buoyancy can either enhance or suppress turbulence in sCO2 flow. In upward flow, under certain conditions, the suppressed turbulence leads to heat transfer deterioration, resulting in elevated wall temperatures.

NekRS↗
DOE OSTI2024

Developing and Evaluating a Smart Curtailment Strategy Integrated with a Wind Turbine Manufacturer Platform

The Renewable Energy Wildlife Institute lead a team of scientists, wind developers, and turbine manufacturers in a study to develop and test a “smart curtailment” system intended to help reduce bat collisions with wind turbines. The Vestas Bat Protection System (VBPS) is a newly developed software module within the Supervisory Control and Data Acquisition (SCADA) system of Vestas turbines. The VBPS combines data from commercially available environmental sensors and the turbine’s built-in sensors with the Vestas SCADA system. VBPS is designed to receive environmental data from sensors on the turbine such as temperature, wind speed, wind direction, time of day, and time of year, relays that information to the SCADA system to determine whether to execute turbine curtailments at any given time. The goals of this study were to 1) develop a bat fatality risk model based on bat activity data and environmental data collected in year 1, and to 2) evaluate the VBPS, using the bat fatality risk model to implement curtailment, in comparison to “blanket curtailment” (turbines curtailed when wind speed is below 5.0 meters per second (m/s)) and “control” (normally operating, feathered below 3.0 m/s) turbines in year 2. The field study took place at a wind energy facility in Iowa during the fall bat migration seasons (July – October) in 2021 and 2022. For VBPS to succeed as a viable strategy for the minimization of bat fatalities, it should meet or exceed the performance of blanket curtailment. Specifically, the VBPS should meet the following performance targets to demonstrate whether it an effective, practical risk reduction measure: (1) Turbines operating VBPS should have equal or fewer bat fatalities compared to turbines operating with blanket curtailment, and significantly fewer bat fatalities compared to control turbines; and (2) Turbines operating VBPS should have greater power production compared to turbines operating with blanket curtailment. The study was completed in accordance with the Statement of Project Objectives and within the terms of the Budget Justification. This Final Report describes the progress, challenges, and outcomes of the study.

17 WIND ENERGY↗
DOE OSTI2021

Dissimilar joining of ZEK100 and AA6022 for automotive application

Mg and Al joining is problematic due to different high temperature flow characteristics that often results in weld defects and brittle intermetallic compounds (IMC). We present process development on lap joining of 1.27 mm 6022 (top sheet) and 1.5mm ZEK100 (bottom sheet) for an automotive door application. We conducted process development in linear welding using power control mode (modulating torque and spindle speed) with multiple tool designs, and welding parameters. Process variables were correlated to joint micro-structure and mechanical properties. A 2D computational model was created to understand the failure mechanism and contribution of mechanical interlocking towards joint strength. For a thin (< 2 mm) automotive sheet with softer material as a bottom sheet, adequate control of process variables is critical to maintain weld stability and avoid excessive IMC layer at the interface. A combination of mechanical anchoring and metallurgical reaction is likely responsible for bonding.

Das, Hrishikesh↗
DOE OSTI2026

Root Dynamics Mitigate Warm and Dry Biases over the Central United States

The central United States frequently exhibits warm and dry biases in simulations of summertime conditions, a persistent feature that remains unresolved. While previous studies linked these biases to misrepresented surface energy exchanges, the role of belowground processes remains poorly understood. Here, we demonstrate that inadequate representation of root water uptake in land surface models contributes to this bias. Using both offline Noah-MP and coupled WRF-Noah-MP simulations with static and dynamic root water uptake schemes, we show that the inclusion of dynamic root processes reduces 2-m air temperature biases and enhances precipitation, primarily by increasing the rain rate of convective systems. Offline and coupled simulations further reveal that the cooling effects and precipitation increases are amplified through positive land-atmosphere feedback, active only in the coupled model. These findings highlight an important role of root in modulating land-atmosphere interactions and underscore the need to refine root-zone processes to improve regional atmospheric simulations.

Yang, Zhao (ORCID:0000000288027130)↗
DOE OSTI2023

Polaron absorption in aligned conjugated polymer films: breakdown of adiabatic treatments and going beyond the conventional mid-gap state model

This study provides the first experimental polarized intermolecular and intramolecular optical absorption components of field-induced polarons in regioregular poly(3-hexylthiophene-2,5-diyl), rr-P3HT, a polymer semiconductor. Highly aligned rr-P3HT thin films were prepared by a high temperature shear-alignment process that orients polymer backbones along the shearing direction. rr-P3HT in-plane molecular orientation was measured by electron diffraction, and out-of-plane orientation was measured through series of synchrotron X-ray scattering techniques. Then, with molecular orientation quantified, polarized charge modulation spectroscopy was used to probe mid-IR polaron absorption in the ℏω = 0.075 — 0.75 eV range and unambiguously assign intermolecular and intramolecular optical absorption components of hole polarons in rr-P3HT. This data represents the first experimental quantification of these polarized components and allowed long-standing theoretical predictions to be compared to experimental results. The experimental data is discrepant with predictions of polaron absorption based on an adiabatic framework that works under the Born–Oppenheimer approximation, but the data is entirely consistent with a more recent nonadiabatic treatment of absorption based on a modified Holstein Hamiltonian. This nonadiabatic treatment was used to show that both intermolecular and intramolecular polaron coherence break down at length scales significantly smaller than estimated structural coherence in either direction. Importantly, this strongly suggests that polaron delocalization is fundamentally limited by energetic disorder in rr-P3HT.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Experimental and Modeling Investigation of Overcooling Transients that Include Freezing, in Fluoride-Salt Cooled High-Temperature Reactors (FHRs). Final Report

The goal of this project was an experimental and modeling investigation of overcooling transients that include freezing in Fluoride-Salt Cooled High-Temperature Reactors (FHRs). The most impactful product of this research collaboration between Professor Scarlat’s group at UW Madison and subsequently at UC Berkeley, and Dr. Rui Hu’s group at Argonne National Laboratory was the initial demonstration of SAM application to FHR transients, and the generation of a freezing module for the SAM code. The national laboratory and industry graduate student internships enabled by this project were valuable for workforce development, and also for knowledge transfer between university, national lab, and industry.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗