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503 records · Page 13

Performance of Heterostructural TaC/AlGaN Schottky Diodes Based on First Principles Electronic Structure Properties

Advances in ultra-wide bandgap materials, such as high Al-content AlxGa1-xN (AlGaN), are essential for next generation power electronics, but the requirement for lattice matched substrates is currently a significant obstacle. Recently, conductive TaC has emerged as a promising virtual substrate for AlGaN heteroepitaxy, with wurtzite (0001) AlxGa1-xN lattice-matched to rocksalt (111) TaC at x ~ 0.5. Thus, understanding and controlling the electronic properties of the TaC/AlGaN interface is key for developing technological applications based on TaC/AlGaN devices. Using density functional theory and electronic structure calculations, we here investigate TaC/Al0.5Ga0.5N interfaces, where we include explicit alloy models in the slab calculations. We predict the Schottky barrier height and the electric field discontinuity resulting from interface charges. Considering all possible combinations of (Ta, C) substrate termination, (Al/Ga, N) nucleation, and (Al/Ga, N) polarity, we construct a chemical potential phase diagram to identify the stable interfaces that can be accessed through variation of the synthesis conditions. The predicted interface electronic properties are implemented in device performance simulations to demonstrate a practical design for a strain-free, high-efficiency TaC/AlGaN Schottky diode with a low barrier height and without interface charges, underscoring the potential of TaC as a substrate for ultra-wide bandgap devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC

Superconducting Material Growth for Radio-Frequency (RF) Cavities

Superconducting radio-frequency (SRF) cavities, usually manufactured from Niobium (Nb), are vital components of modern particle accelerators because of their ability to achieve high acceleration gradients with little power dissipation. Naturally forming Nb surface oxides significantly alter cavity performance by changing surface resistance. A nondestructive characterization of oxide thickness is helpful for relating surface processing treatments to cavity performance. This work develops a protocol to measure Nb oxide thickness using Angle-Resolved X-ray Photoelectron Spectroscopy (ARXPS) while correcting instrumental errors. Using uniform bulk standard samples (Silver, Aluminum oxide, and Germanium), we determined a baseline correction factor to account for analyzer-related intensity evolution as the measurement angle increases. The correction factor was then applied to Nb 3d ARXPS data. Applying the Strohmeier equation to the corrected data yielded a Nb2O5 thickness of 6.04 nm, closely matching the 5.5 (±.05) nm value obtained from cross-sectional transmission electron microscopy. Our approach will bring a method to incorporate inherent errors in the thickness measurements using ARXPS and can be broadly applied to improve the accuracy of thickness measurements in a wide range of heterostructures.

Lambert, Nathan [Fermilab]

Thermodynamic Properties of Uranium-Zirconium Carbide Solid Solutions with Oxygen

Uranium-zirconium carbide solid solutions are potential candidates for fuel in space nuclear reactors. To support development of advanced robust fuels for space applications, (U y Zr 1-y )C x O z solid solutions were synthesized via carbothermic reduction with uranium, carbon, and oxygen contents raging from y=0.05 – 0.3, x=0.95 – 0.98, and z = 0.02 – 0.07. These solid solutions were subsequently characterized by X-ray diffraction and elemental combustion analysis. High-temperature oxidative drop solution calorimetry in molten sodium molybdate solvent at 1073 K was employed to determine the formation, oxidation, and mixing enthalpies of (U y Zr 1-y )C x O z solid solutions, and thereby for evaluating their thermodynamic stability. The solid solutions are enthalpically less stable than the UC and ZrC end members. They also become less stable and more reactive towards oxidation with increasing uranium content. Incorporation of oxygen into solid solutions increases their solid solution-stability and improves their oxidation resistance.

Calorimetry

Phase diagram and spectroscopic signatures of a supersolid in the quantum ising magnet K 2 Co(SeO 3 ) 2

Supersolid phases are quantum-entangled states of matter exhibiting the dual characteristics of superfluidity and solidity. Theory predicts that hard-core bosons on a triangular lattice can form such phases at half filling and near complete filling. Leveraging an exact mapping between bosons and spin-$\frac{1}{2}$ degrees of freedom, here we show that these phases are realized in the triangular-lattice antiferromagnet K 2 Co(SeO 3 ) 2 . At zero field, neutron diffraction reveals the development of quasi-two-dimensional $\sqrt3$ x $\sqrt3$ magnetic order with Z 3 translational symmetry breaking (solidity), though with reduced amplitude indicating strong quantum fluctuations. These fluctuations manifest as equidistant bands of continuum neutron scattering, where the lowest-energy mode is gapless at K ($\frac{1}{3}$ $\frac{1}{3}$), consistent with broken U(1) spin rotational symmetry (superfluidity). For c-axis-oriented magnetic fields near saturation, we find a second phase consistent with a high-field supersolid. These two supersolids are separated by a pronounced 1/3 magnetization plateau phase that supports coherent spin waves, from which we determine the underlying spin Hamiltonian.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND

Measuring Climate and Water Risk across the Bulk Power System

As climate impacts increase and power systems transition to renewables, planners and operators need insights into climate risks to power generation and infrastructure to ensure reliable decision-making in the short and long-term. We present a standardized, consistent mechanism for utilities and system operators to evaluate the climate- and water-related risks of their current and future grid assets. Using a risk-based approach on the combined outcomes of high-fidelity climate drivers together with water and power system models, we examine the temperature and water availability impacts within the contiguous United States to power system assets at the water basin level in three different time periods and report resulting outcomes on lost capacity across different expansion scenarios and climate models. The results indicate that air temperature has the highest effect on derating. Changes in streamflow do not have a large impact on generation capacity at the national level. Electric sector buildout scenarios each have a unique regional risk profile, depending on the technology mix and total capacity, although risks from high temperatures are significant for both traditional and renewable energy generation. Stakeholders can use this approach to monitor effects of generation capacity losses and potential impacts as climate, generation mix, and infrastructure change.

24 POWER TRANSMISSION AND DISTRIBUTION

Mechanical, Electrochemical & Thermal Modeling of Electric Vehicle Batteries for Crash Simulation (CRADA CRD-19-00811 Final Report)

Under the proposed effort in partnership with Hyundai Motor Company (HMC), the National Laboratory of the Rockies (NLR) will cooperate with HMC to develop mathematical models for battery cells and modules for simulating abuse response in batteries subject to the type of mechanical crushing that can occur in a full motor vehicle crash.

33 ADVANCED PROPULSION SYSTEMS

Manipulation of Localized Excitons in CrPS4 by Temperature and Magnetic Field

Layered van der Waals magnetic semiconductors provide a versatile platform for exploring excitonic phenomena intertwined with spin and lattice degrees of freedom, enabling excitons to act as sensitive probes of magnetic order. CrPS4 is a layered antiferromagnetic semiconductor that hosts rich excitonic features whose microscopic origin and connection to magnetic ordering remain incompletely understood. Here, we investigate the electronic and excitonic properties of bulk CrPS4 using a combination of many-body perturbation theory, dynamical mean-field theory, and photoluminescence-based experiments. Our calculations establish CrPS4 as a direct-gap semiconductor with a bandgap of 2.48 eV in the antiferromagnetic phase. Several subbandgap excitonic transitions are predicted by theory, comprising multiple spin-allowed excitons and an additional spin-flip excitation, predominantly localized on the Cr3+ ions. Temperature- and magnetic-field-dependent optical measurements reveal thermally driven exciton redistribution among localized states and identify characteristic energy shifts that provide clear optical signatures of magnetic phase transitions in CrPS4. These results provide insights into the excitonic transitions of antiferromagnets and suggest potential routes for all-optical sensing and light-driven control of their magnetic order.

2D materials

An Overview of Experiments and Modeling of Polysiloxane-Coated Thermal Protection Systems for Missions to Mars, Titan, and Beyond.

Phenolic Impregnated Carbon Ablator (PICA) gained heritage during the historic Stardust mission, where it successfully returned samples from a comet’s tail and has since been instrumental in delivering payloads to the surface of Mars [1-3]. Most recently, PICA enabled the safe return of samples collected from asteroid Bennu as part of the OSIRIS-REx mission. This rich legacy underscores PICA’s critical role in allowing NASA’s most ambitious exploration missions. However, the friable nature of its phenolic phase presents challenges during handling and pre-launch activities. To mitigate this issue, PICA is coated with a polysiloxane resin system, which serves to suppress particulate dispersion and thereby safeguard spacecraft components. A comprehensive understanding of the polysiloxane resin’s behavior is imperative, as it profoundly shapes the material response of PICA during atmospheric entry by influencing its thermal and oxidative stability. This influence extends to thermocouple plugs embedded within thermal protection systems. These plugs have demonstrated their significance in missions such as Mars Science Laboratory (MSL) and Mars 2020, where the MEDLI and MEDLI2 instrumentation suites delivered in-valuable insights into the performance of thermal protection systems during entry into the Martian atmosphere [4]. Looking ahead, missions such as Dragonfly, set to descend into Titan’s dense atmosphere, aim to leverage advanced sensor technologies to further refine our understanding of thermal protection response [5]. Moreover, thermocouple plugs play an essential role in validating cutting-edge material response models, such as those pioneered under NASA’s Entry Systems Modeling Project (ESM), designed, in-part, to predict the operational integrity of thermal protection systems under the extreme stresses of atmospheric entry. To achieve these modeling goals, ground-based experiments are crucial to provide the foundational data necessary for developing and refining these predictive tools. To this end, an extensive test campaign was conducted at the Hypersonic Materials Environmental Test System (HyMETS) to investigate the high-temperature behavior of the polysiloxane resin in an air environment [6]. These experiments revealed critical phenomena, including the formation of a silicon oxycarbide layer that enhances oxidation resistance, moderates surface temperatures, and alters in-depth thermal response. Building on these findings, subsequent tests were designed to simulate atmospheric entry conditions in reactive gases, such as CO2 and N2, to mimic the environments of Mars and Titan, respectively, as well as non-reactive gases representing the atmospheres of the Ice Giants (Neptune and Uranus). A heating rate dependent decomposition mechanism has been identified for the polysiloxane resin under oxidizing conditions (Fig. 1). In the initial stage, the resin and the underlying thermal protection system undergo pyrolysis, rapidly generating a thin amorphous silicon oxycarbide interwoven with carbonaceous char and residual fibers from PICA. During the second stage, the nascent oxide layer establishes a robust, oxidation-resistant thermal barrier coating, which significantly impedes heat transfer to the underlying carbonaceous char, resulting in a stagnation of the surface temperature. A key factor contributing to this thermal resistance is the low recombination efficiency of atomic oxygen (γ), which further diminishes the heat load on the material’s interior layers [7]. Moreover, as the surface temperature stagnates, the silicon oxycarbide phase separates into distinct regions of silica and free graphite. Ultimately, when the heat flux reaches a critical threshold, a third stage is triggered, leading to the breakdown of the coating through carbothermal reduction, exposing the underlying char layer. This exposure leads to a dramatic surface temperature spike, driven by highly exothermic reactions between atomic oxygen and the char layer, further accelerating material degradation. A detailed mass and heat transfer model of PICA coated with polysiloxane resin was implemented in the Porous material Analysis Toolbox based on OpenFOAM, PATO [8]. The initial stage was considered negligible in this model because the resin decomposition occurs rapidly within a thin surface layer. Instead, the coating was directly considered as an oxygen-resistant thermal barrier coating. For the second stage, the thin amorphous silicon oxycarbide was treated as a pure silica surface to simplify the thermochemical behavior. The model ac-counts for surface equilibrium processes using representative elements of the coating-environment system. For the third stage, specific boundary conditions were developed to estimate the onset and progression of the coating removal. Two-dimensional material response simulations were conducted to compare uncoated and coated PICA using boundary conditions calibrated with HyMETS data. Fig. 2 illustrates that the simulations closely align with experimental data, successfully reproducing measured temperature profiles. This work will include the latest advancements in the coating model, including the calibration of recombination of atomic oxygen at the surface during the second phase. These simulated results will be further validated against additional CO2 data points from HyMETS, reinforcing the models’ predictive capabilities. These mechanisms and their effects on thermal protection systems, including thermochemical behavior and thermocouple probe performance in extreme environments, provide crucial insights for optimizing spacecraft designs that safeguard scientific payload and ensure mission success in future planetary exploration endeavors.

Active Oxidation

Impact of the Annealing Temperature on the Local Se Distribution and Optical Properties in CdSexTe1-x Solar Cells by Multimodal X-ray Microscopy

The introduction of Se in CdTe solar-cell absorbers has led to multiple beneficial effects in the devices, including an increased short-circuit current and an extended charge-carrier lifetime. A critical manufacturing step of CdSexTe1-x solar cells is CdCl2 annealing at high temperatures, during which Se diffuses through the absorber layer. Understanding the local Se distribution in the absorber and its impact on optical properties of the material is key for the further development of this thin-film solar cell technology. In a multimodal x-ray scanning microscopy approach, we investigated the impact of the annealing temperature of CdSexTe1-x solar cells on the Se distribution and on optical characteristics of the material. For this purpose, we exploited an upgraded x-ray excited optical luminescence (XEOL) detection unit that enables simultaneous spectrally and temporally resolved XEOL mapping at synchrotron facilities that are ideal for studying thin-film solar-cell materials with hard x-rays featuring high penetration depth and lateral resolution.

14 SOLAR ENERGY

Wide-Bandgap Semiconductor Amplifiers for Fusion Plasma Heating and Control

This paper discusses power electronics developed under the ARPA-E GAMOW program to support nuclear fusion power production. The goal of this project was to develop and assess the potential for wide-bandgap (WBG) semiconductor devices in power electronics to enable high-efficiency and high-voltage solid-state systems for fusion plasma generation, heating, and control. The power electronics use an architecture in which multiple high-power boards can be combined to produce megawatt-level power, where using multiple boards provides high reliability. Two main areas of power electronics boards are developed in this project for fusion plasma heating and control applications: (1) pulse generation and control and (2) radiofrequency generation. The first area is for boards capable of driving high-voltage millisecond pulses at high duty cycles. The envisioned application of these pulses is in plasma control of magnetohydrodynamic instabilities, plasma position, and edge-localized modes. Pulse-width modulation allows for the implementation of a wide variety of linear and nonlinear control systems. The boards developed for this project could actuate control coils based on digital input signals and can be parallelized to provide megawatts of output power. The design of the pulse generator is a low-side load switch. A load switch was designed and constructed that utilized 2-kV-rated field-effect transistor (FET)-based cascodes developed by Qorvo under this project to perform initial testing of these cascodes. The second area is being implemented using class E amplifiers with WBG devices and a reactance steering network to handle inductive or capacitive plasma loads. Applications include ion cyclotron resonance heating (ICRH) and high-harmonic fast-wave (HHFW) heating. A class E reactance steering network is demonstrated in modeling and experiment with a resistive-inductive load that models an inductively-coupled plasma. Power combining of boards with class E reactance steering networks is also simulated and demonstrated experimentally, to enable scaling up to high power. Modeling of high-power-density cooling and remaining useful life is conducted to enable reliable, effectively cooled high-power electronics for fusion applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Wyoming Trails Carbon Hub (WyoTCH)

The Wyoming Trails Carbon Hub (WyoTCH) project completed a front-end engineering and design (FEED) study for a commercial-scale, open-access carbon dioxide (CO 2 ) transport pipeline in Wyoming under U.S. Department of Energy (DOE) Award DEFE0032347, funded through the Bipartisan Infrastructure Law Carbon Capture Technology Program and administered by the National Energy Technology Laboratory. The project’s approach of designing a multi-source, multi-destination pipeline, rather than a dedicated line serving a single project, would lower the barrier to entry for individual CO 2 projects. The projects would leverage Wyoming's concentrated industrial and power generation CO 2 sources, its existing CO 2 pipeline infrastructure, and its extensive CO 2 storage and utilization capacity. This is the project's final technical report.

01 COAL, LIGNITE, AND PEAT

A fully light-driven approach to separate carbon dioxide from emission streams

Carbon capture from industrial point sources is an essential component of the global effort to mitigate climate risks. However, traditional approaches require significant energy input—often provided, counterproductively, by fossil fuel combustion. Using sunlight directly as the energy source would significantly improve the energy efficiency of carbon capture processes. Herein, we report the first fully visible-light-driven CO 2 separation system, in which carbon capture is achieved via the photoenolization/addition reaction of inexpensive 2-methylbenzophenone with CO 2 , and CO 2 release is realized through an intramolecular photodecarboxylation reaction. Finally, this system operates isothermally, works with natural sunlight, and facilitates CO 2 removal from natural gas flue emissions, providing a blueprint for other non-thermal chemical separations.

Ahmad, Bayu I. Z. [Cornell Univ., Ithaca, NY (Unit

Advancing technologies for lignin-based jet fuel production in aqueous phase

Integrating lignin into a cellulosic ethanol plant for the co-production of lignin-based jet fuel (LJF) in aqueous phase offers a significant opportunity to boost operational efficiency, economic viability, carbon conversion, and the overall sustainability of biofuel and chemical production. LJF is lignin-structure-based jet fuel blendstocks primarily composed of alkyl-substituted mono-, bi-, and tri-cyclohexanes. It exhibits high energy density, potential for low emissions, and favourable blend characteristics that comply with drop-in specifications. An overview of lignin feedstock, catalytic processes, LJF chemical compositions, fuel properties tests, and techno-economic analysis (TEA) and life cycle assessment (LCA) indicate that (1) the reactivity of lignin plays a crucial role in its structure transformation to LJF molecules; (2) catalytic processing of lignin to LJF can occur through a simultaneous depolymerization and hydrodeoxygenation process, bypassing the intermediate step of producing and upgrading lignin-derived oil; (3) LJF's uniqueness molecules making it more promising for high energy content and low emission jet fuel properties for next generation sustainable aviation fuel (SAF); and (4) TEA and LCA demonstrate that LJF is not only potentially cost-effective but also offers favourable carbon footprint compared to other SAFs. In conclusion, this review highlights the most recent advancements in LJF technology, along with the challenges and opportunities that lie ahead in fulfilling its potential.

09 BIOMASS FUELS

Mechanical, Electrochemical & Thermal Models - Training (CRADA CRD-19-00798 Final Report)

Under the proposed effort in partnership with Hyundai Motor Company (HMC), the National Renewable Energy Laboratory (NLR) will host Dr. Jaeyoung Lim from HMC for a period of one year to jointly develop mathematical models for battery cells and modules subject to mechanical crush. NLR will assist with the development of mathematical models that Dr. Lim will incorporate into his research effort on new concepts of mobility with electric vehicles.

33 ADVANCED PROPULSION SYSTEMS

How Distributed Energy Resources Can Support Resilience in Utility Distribution Networks

The goal of this webinar is to engage with electric utilities in the Midwest, particularly small public utilities, to understand the industry's needs for science tools to plan for winter resilience in the future, designing tools that will benefit electric power resilience in all communities. Michigan Tech leads this project with partners from multiple academic, government, and industry groups and asked NLR to present on DERs and laboratory tools and resources.

24 POWER TRANSMISSION AND DISTRIBUTION