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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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70 records · Page 4

Solutions to Droop and the Green Gap by Novel Carrier Injection

Long-wavelength (green, yellow, red) visible light-emitting diodes (LEDs) have historically been inefficient compared to blue light-emitters in the III-nitrides. This is due to many factors, including poor material quality due to the low growth temperatures required for high Incomposition InGaN quantum wells (QWs), and the polar nature of the III-nitride crystal structure. Spontaneous and piezoelectric polarization in the III-nitrides causes enhanced quantum-confined Stark effect (QCSE), which spatially separates electrons and holes and reduces radiative recombination (ie: light output) from the devices. Polarization in the crystal also induces additional potential barriers that electrons and holes must cross over before entering the QWs where they can recombine to emit light. Both of these polarization effects worsen as emission wavelength increases, making blue III-nitride LEDs are the most efficient and red III-nitride LEDs the least efficient. The focus of this project has been solving the latter polarization-related issue through the implementation of V-defects in long wavelength LEDs. V-defects are morphological defects which are commonly observed in c-plane III-nitrides. They are observed as hexagonal pyramid-shaped depressions on the c-plane surface, with six semipolar sidewalls. They typically form at the apex of threading dislocations (TDs) under conditions of kinetically-limited growth and low growth-temperature. They were initially thought to be detrimental to LED performance and much early work focused on eliminating them entirely from III-nitride devices. However, over the past decade work has emerged that indicate that they can improve LED performance by allowing electrons and holes to bypass the polarization-induced barriers present in the c-plane and directly enter the QWs of an LED. This is due to the semipolar nature of the V-defect sidewall: these sidewalls are thin and lack the polarization-induced barriers which prevent carriers easily moving between layers. V-defects have since been determined to be an efficient avenue by which to inject electrons and holes into the c-plane QWs where they can recombine to emit light. Throughout this project we have explored lateral injection through a variety of methods: simulation (Task 2), epitaxial growth of V-defect and non-V-defect LEDs (Tasks 1, 3, 4, 5, 6), and advanced characterization methods (Task 7). All tasks have been completed. A description of each task completed follows from this section.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Impact of Nuclear Power Plant Energy Storage on Grid Reliability and Generation Costs with Variable Power Generation

This report examines the impact of combining integrated energy systems (IES), specifically hydrogen-based energy-storage systems, with nuclear power plants (NPPs) on grid reliability and generation flexibility in scenarios with substantial variable-power generation from solar energy. The analysis focuses on the challenges and solutions associated with high-levels of solar energy penetration, highlighting the role of advanced energy-storage solutions and flexible-generation technologies in enhancing grid stability and reliability.

29 - ENERGY PLANNING, POLICY AND ECONOMY↗

Non-Intrusive Load Monitoring of EBW Processes A Second Study [Slides]

The Objective is to Determine if induced off-nominal welding disturbances: (1) Beam arc out (weld on high vapor pressure aluminum plate); (2) Pulsed beam voltage; (3) Pulsed beam current; and (4) Pulsed beam focus current can be observed in the input power to the high-voltage cabinet powering the EB gun, ie Non-Instrusive Load Monitoring (NILM).

36 MATERIALS SCIENCE↗

Inputs to GCAM-USA: IM3 Phase 2 Experiments

Overview This dataset contains XML input files for the IM3 Phase 2 version of GCAM-USA. The files are organized into two categories: Scenario-specific inputs represent hydroclimate and socioeconomic effects on water availability, heating and cooling degree-hours, and agricultural productivity. They support eight IM3 canonical scenarios: rcp45cooler_ssp3 rcp45cooler_ssp5 rcp45hotter_ssp3 rcp45hotter_ssp5 rcp85cooler_ssp3 rcp85cooler_ssp5 rcp85hotter_ssp3 rcp85hotter_ssp5 Model-improvement inputs extend GCAM-USA v5.3 with updated representations of coal and nuclear power plant retirements, electricity trade among U.S. interconnections, offshore carbon storage costs, and groundwater depletion constraints. Data structure Scenario-specific inputs rcp45_runoff/ and rcp85_runoff/XML files describing water availability by HUC2 basin under the RCP 4.5 and RCP 8.5 scenarios. rcp45_hdcd/ and rcp85_hdcd/XML files containing monthly-day and monthly-night heating and cooling degree-hours at the U.S. state level for different RCP-SSP combinations. rcp45_agyields/ and rcp85_agyields/XML files describing changes in agricultural productivity at the intersection of GCAM regions and HUC2 water basins for different RCP-SSP combinations. rcp45_emissions_pathway/The emissions-constraint XML file used to represent the RCP 4.5 pathway. Model-improvement inputs core_retire/Updates coal-fired power plant retirement schedules based on New England ISO. GCAMUSA_IM3_elec_trade_interconnect.xmlRestricts electricity trade to occur within the ERCOT, WECC, and IE interconnections. nuclear_USA.xmlUpdates the retirement schedules of the Diablo Canyon and Palisades nuclear power plants. high_cost_offshore_carbon.xmlUpdates the assumed cost of offshore carbon storage. water_supply_constrained_gleeson_5pct.xmlReplaces WaterGAP historical groundwater-depletion estimates with data from the Gleeson dataset and limits groundwater extraction to 5% of the available groundwater in each Superwell grid cell. How to use the data This dataset is designed for use with the IM3 version of GCAM-USA. Download or clone GCAM-USA from the IM3 GCAM GitHub repository at https://github.com/IMMM-SFA/gcam-core and check out the gcam-usa-im3 branch. Place the downloaded folder im3scenarios in the gcam-core/input directory while preserving the provided folder structure.

Energy↗

Development of Supervisory Control System for Thermal Energy Distribution System

The integrated energy system (IES) refers to the combination of nuclear energy generation with other energy sources to enable the efficiency and reliability of power generations. To create technologically viable and economically competitive systems, supervisory control strategies are critical for optimizing performance and ensuring stability across different energy generation, transportation, and utilization. This work focuses on the control strategies for the thermal energy distribution system (TEDS), which is a cornerstone of the Dynamic Energy Transport and Integration Laboratory at Idaho National Laboratory. TEDS currently relies on operators to coordinate across different components to manage energy storage and ensure efficiency. This work demonstrates the use of model predictive control (MPC) with surrogate models in determining optimal setpoints for major TEDS components. The capability of MPC-based supervisory control system is evaluated by autonomously matching the power outputs from a Dymola-based TEDS with target heat demands.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Investigation of heat pump technologies for high-temperature applications above 250 °C

This paper examines heat pump (HP) technologies to achieve heat supply temperatures above 250 °C, referred to as ultra-high-temperature heat pump (UHTHP). UHTHP, as a low-carbon heat delivery and heat augmentation technology, can offer an alternative to traditional combustion heating for decarbonizing high-temperature industrial processes. However, the heat supply temperature of over 250 °C surpasses the temperature range typically covered in the high-temperature HP literature and existing capabilities of commercial HP systems. This paper reviews HP technologies with the potential to evolve into UHTHP. Additionally, UHTHP studies in the literature are analyzed to compare the pros, cons, and technical potentials of various HPs using different thermodynamic cycles and fluids. Furthermore, we then pinpoint the technical gaps and challenges that have hindered widespread adoption of UHTHP in industry, explore potential improvements and solutions, and discuss the feasibility. Current efforts aim to lay the ground for future research, development, and commercial deployment for UHTHP.

32 - ENERGY CONSERVATION, CONSUMPTION, AND UTILIZA↗

La 3 CuTe 5 : A Narrow-Gap Semiconductor with Indirect Gap and Dual-Regime Thermally Activated Transport

Metal-chalcogenide systems remain a long-standing research topic because of their structural diversity and potential to host emergent phenomena. Here, we report a new compound, La 3 CuTe 5 , synthesized from the halide-flux method. Single-crystal X-ray diffraction studies indicate the structure to be unique among reported ones. Here, the compound crystallizes in a novel structure type adopting the orthorhombic space group Pnma and a unit cell of a = 24.3947(14) Å, b = 4.4232(2) Å, and c = 10.2142(5) Å. The tetrahedral [CuTe 4 ] building blocks form chains along [010] by corner sharing and link [LaTe 7 ] and [LaTe 8 ] polyhedra via edge sharing, resulting in a three-dimensional bulk structure. Thermal analysis results indicate that the material remains stable with a temperature up to 950 °C and decomposable at 1400 °C. First-principles calculations reveal an indirect electronic band gap and flat valence bands dominated by Te p and Cu d states. Optical absorption measurements yield a band gap of ∼0.65 eV, consistent with semiconducting behavior observed in transport measurements. Fittings to the temperature-dependent resistivity reveal two thermally activated regimes associated with Arrhenius-type conduction and three-dimensional variable range hopping, respectively.

Chalcogenides↗

Crystalline Order Yet Glass-Like Heat Transport Driven by Hidden Local Distortions as the Structural Origin of Ultralow Thermal Conductivity in AgErTe 2

Given their rich chemical diversity and the interplay among the p-, d-, and f-orbitals of chalcogens, transition metals, and lanthanides, respectively, rare-earth transition-metal chalcogenides exhibit a wide variety of structural, magnetic, and transport phenomena. As a result, they form a particularly appealing platform for investigating structure–property relationships, emergent electronic and magnetic behaviors, and thermal transport. Here we investigate AgErTe 2 as a model system to understand phonon-glass behavior in ordered crystalline solids, which establishes the design principles for thermal barrier coatings and next-generation thermoelectrics. The local bonding asymmetry and lattice softness suppress the inherently low lattice thermal conductivity, resembling the characteristics of amorphous materials. This suppression is significantly influenced by local off-centering of Ag atoms, which breaks lattice periodicity while maintaining global crystallinity. The presence of antibonding states just below the Fermi level, arising from Ag 4d and Te 5p orbital interactions, leads to lattice softening and destabilizes ideal tetrahedral coordination, resulting in a pseudo Jahn–Teller distortion. Furthermore, the coexistence of weaker, more polarizable Ag–Te bonds and stronger Er–Te bonds creates a complex vibrational landscape enriched with low-frequency modes and enhanced phonon scattering. A pronounced disparity in interatomic force constants gives rise to highly localized, low-energy optical phonons linked to Ag rattling. These flat vibrational modes exhibit strong coupling with transverse acoustic phonons, resulting in ultrashort phonon lifetimes and mean free paths approaching interatomic distances. These features collectively enhance phonon scattering across a broad range of length and energy scales. This work offers a framework for engineering suppressed thermal conductivity in crystalline systems without the introduction of alloying elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ultrafast Carrier Self-Trapping Driven by Strong Exciton–Phonon Coupling in 2D MA 3 Bi 2 I 6 Cl 3 Perovskite

Two-dimensional (2D) hybrid bismuth halide perovskites have emerged as promising lead-free materials for optoelectronic applications due to their solution processability and tunable structures. Here, in this study, we investigate 2D layered hybrid perovskite MA 3 Bi 2 I 6 Cl 3 using temperature-dependent photoluminescence (PL) and femtosecond transient absorption spectroscopy. Our results reveal strong coupling between excitons and phonons, evidenced by giant Huang–Rhys factors, coherent phonon oscillations, and ultrafast carrier self-trapping into small-polaron and self-trapped exciton (STE) states. These processes appear as time-dependent ground-state bleach and photoinduced absorption features, highlighting the influence of the lattice in carrier dynamics. Wavelength- and time-resolved measurements reveal that PL emission is dominated by STEs, while free exciton emission is weak and short-lived. By comparing 2D MA 3 Bi 2 I 6 Cl 3 with 0D MA 3 Bi 2 I 9 , which contains molecularly isolated [BiI 6 ] 3− octahedra and 2D MA 3 Bi 2 Br 9 perovskites, we demonstrate how halide composition and structural dimensionality influence the balance between free exciton populations and carrier localization. These insights uncover the intrinsic kinetic landscape of photoexcited states in MA 3 Bi 2 I 6 Cl 3 . Overall, our study contributes to a mechanistic understanding of exciton–phonon interactions in lead-free 2D perovskites.

Pradeep, Kodimana Ramakrishnan [Northwestern Univ.↗

Deterministic Control of Sn 3+ Valence and Electronic Phase Evolution in AgSnSe 2

Understanding how unusual oxidation states influence material properties is important for both fundamental science and energy applications. AgSnSe 2 is particularly intriguing because it stabilizes the rare and long-debated Sn 3+ oxidation state, whose true existence and role have remained enigmatic for many years. Here, in this work, we employ X-ray photoelectron spectroscopy, Mössbauer spectroscopy, and X-ray absorption spectroscopy to directly probe the oxidation state of Sn and its evolution under chemical substitution. All experimental evidence consistently confirms the presence of Sn in the +3 oxidation state in AgSnSe 2 . Complementary density functional theory calculations further corroborate this assignment. By substituting Sn with Sb, we systematically control the electronic state and its impact on the material’s physical properties. At low Sb concentrations, AgSnSe 2 retains superconductivity with a transition temperature of ∼5 K, while increasing Sb content deterministically drives a metallic-to-semiconducting transition through progressive suppression of superconductivity. Spectroscopic analyses show that Sb substitution provides deterministic control of the Sn oxidation state, evolving from a uniform +3 configuration in AgSnSe 2 to a mixed +2/+4 valence-skipping regime at higher Sb levels, thereby establishing a direct chemical handle over the material’s electronic phase. This tunability demonstrates that the Sn oxidation state in AgSnSe2 can be precisely engineered through Sb substitution, enabling controlled electronic phase transitions and establishing AgSnSe 2 as a promising platform for quantum and energy-related applications

crystal structure↗

Solid-state thermometry via ionic–electronic coupling in two-dimensional heterostructures

The coupling of ionic and electronic transport in solid-state systems offers new opportunities for realizing compact, energy-efficient sensing technologies, yet practical implementations remain limited. In this article, we introduce a two-dimensional iontronic platform based on field-effect transistors that integrate monolayer MoS 2 channels with van der Waals bimetallic thiophosphates ( AB P 2 X 6 , A = Li, Cu, Ag and so on; B = In, Sc and so on; and X = S and Se) as ionic gate dielectrics to realize on-chip thermometry. Specifically, we exploit thermally activated ion migration within the gate dielectric leading to conductance modulation in the MoS 2 channel for temperature sensing. We achieve ~1–2 °C resolution, fast electronic readout and subpicojoule energy consumption in an ultracompact footprint (~1 µm 2 ). Beyond thermometry, these results establish bimetallic thiophosphates as a versatile platform for solid-state iontronics and broaden the functional design space of van der Waals heterostructures for sensing, actuation and adaptive electronics.

42 ENGINEERING↗

Integrating and Characterizing HPC Task Runtime Systems for hybrid AI-HPC workloads

Scientific workflows increasingly involve both HPC and machine-learning tasks, combining MPI-based simulations, training, and inference in a single execution. Launchers such as Slurm’s srun constrain concurrency and throughput, making them unsuitable for dynamic and heterogeneous workloads. We present a performance study of RADICAL-Pilot (RP) integrated with Flux and Dragon, two complementary runtime systems that enable hierarchical resource management and high-throughput function execution. Using synthetic and production-scale workloads on Frontier, we characterize the task execution properties of RP across runtime configurations. RP+Flux sustains up to 930 tasks/s, and RP+Flux+Dragon exceeds 1,500 tasks/s with over 99.6% utilization. In contrast, srun peaks at 152 tasks/s and degrades with scale, with utilization below 50%. For IMPECCABLE.v2 drug discovery campaign, RP+Flux reduces makespan by 30–60% relative to srun/Slurm and increases throughput more than four times on up to 1,024. These results demonstrate hybrid runtime integration in RP as a scalable approach for hybrid AI-HPC workloads.

HPC-AI↗

Integration of Nuclear with an Oil Refinery

This presentation presents the oil refinery requirements and conditions needed for the steam, the integration of the oil refinery with a small modular reactor light water reactor (LWR) and small modular reactor high temperature gas reactor (HTGR), and the carbon avoided by replacing the currently utilized natural gas with nuclear energy.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Thermal Systems Modeling for Integration of Industrial Processes with Advanced Nuclear

Applying combined heat and power concepts to advanced nuclear reactors can enable increased nuclear utilization in the future clean economy, as well as provide safe and reliable clean energy to industrial systems. Analyses have been performed to evaluate the integration of nuclear energy with industrial processes for both clean electricity production and providing process heat for direct use to reduce emissions in the production of chemical commodities. The key research question that needs to be answered is: "What are the prospective approaches for integrating nuclear-generated heat energy into non-electric applications that can facilitate combined heat and power operations by advanced nuclear reactor systems?" This presentation will highlight several case studies showing conceptual designs for thermal delivery systems to integrate small modular reactor (SMR) process steam and electricity with industrial processes including oil refining, hydrogen production, and methanol production.

hydrogen↗