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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Two-Dimensional Moiré Polaronic Electron Crystals

Two-dimensional moiré materials have emerged as the most versatile platform for realizing quantum phases of electrons. Here, we explore the stability origins of correlated states in WSe 2 /WS 2 moiré superlattices. We find that ultrafast electronic excitation leads to partial melting of the Mott states on timescales 5 times longer than predictions from the charge hopping integrals and that the melting rates are thermally activated, with activation energies of 1⁢8±3 and 1⁢3±2 meV for the one- and two-hole Mott states, respectively, suggesting significant electron-phonon coupling. A density functional theory calculation of the one-hole Mott state confirms polaron formation and yields a hole-polaron binding energy of 16 meV. These findings reveal a close interplay of electron-electron and electron-phonon interactions in stabilizing the polaronic Mott insulators at transition metal dichalcogenide moiré interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Activation Energy for End-of-Life Solder Bond Degradation: Thermal Cycling of Field-Aged PV Modules

The longevity of solar photovoltaic modules depends on the durability and reliability of their components, one of which is the solder bonds in interconnect ribbons. The solder joints experience stresses from thermal cycling and constant elevated temperatures (40 °C-70 °C) in regular field operation leading to thermo-mechanical fatigue and intermetallic compound formation. To study the end-of-life wear-out mechanisms and to obtain activation energy of solder bond degradation, here two field-aged modules from Arizona-a 21-year-old Solarex MSX60 module (with Sn62Pb36Ag2 at the solder joints) and an 18-year-old Siemens M55 module (with Sn60Pb40 at the solder joints)-underwent 800 and 400 modified thermal cycles, respectively. Using three heating blankets, each module had three temperature zones maintained at 85, 95, and 105 °C during the 15-min hot dwell time of the thermal cycle. Cell-level series resistance data obtained from three temperature zones enabled the calculation of activation energy for solder bond degradation for the MSX60 and the M55 modules to be 0.12 eV and 0.35 eV, respectively. From each temperature zone in both modules, busbar-solder samples were obtained, imaged through SEM, and analyzed with energy-dispersive X-ray spectroscopy. In the MSX60 module with traces of Ag in the solder material, phase segregation and growth were primarily observed at high temperatures. For M55 modules without Ag in the solder material, major phase segregation was observed in all temperature zones. The IMC thickness for both modules increased with increasing module temperature. The beneficial effect of Ag in solder material on mitigating solder bond degradation is presented.

14 SOLAR ENERGY↗
DOE OSTI2024

In Situ TEM for Structural and Chemical Evolutions of Bimetallic Pt–Ni Nanoparticles at Elevated Temperatures: Implications for Heterogeneous Catalysis

Platinum-based bimetallic nanoparticles (NPs) are of great interest for their applications in catalysis. The catalytic properties of these NPs are significantly dependent on their morphology, structure, and composition, whose response to thermal input remains challenging to be fully understood. This study investigates the thermally induced structural and chemical evolutions of single-crystalline Pt-Ni NPs using in situ transmission electron microscopy. The observed morphological evolution includes the facet development from a truncated octahedron to a spherical-like isotropic shape, followed by the formation of pancake-like ellipsoid shape at high temperatures due to surface atom migration and interfacial wetting enabled by the particle-substrate interaction. Comparative investigations by in situ scanning transmission electron microscopy with energy dispersive X-ray spectroscopy mapping elucidate that the solid-solution compositional configuration can be retained over a large temperature range, while core-shell NPs undergo irreversible solid-solution transitions through chemical homogenization at elevated temperatures. Finally, these findings elucidate the effect of thermal input on structural evolution and compositional redistribution of Pt-Ni bimetallic NPs, offering valuable insights into the design of heterogeneous catalysts.

25 ENERGY STORAGE↗
DOE OSTI2020

Advanced Power Electronics Designs - Reliability and Prognostics (Keystone Project 1)

The primary deliverable for this project will be to construct a power electronics package utilizing an organic electrically insulating substrate material with a direct chip-to-chip interconnect technology and demonstrate superior thermal performance and greater reliability under thermal cycling, thermal aging, vibration, power cycling, and electrical high-potential evaluation over traditional packages.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Advanced Power Electronics Designs - Reliability and Prognostics (Keystone Project 1)

The primary deliverable for this project will be to construct a power electronics package utilizing an organic electrically insulating substrate material with a direct chip-to-chip interconnect technology and demonstrate superior thermal performance and greater reliability under thermal cycling, thermal aging, vibration, power cycling, and electrical high-potential evaluation over traditional packages.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Test Plan to Investigate the Optimal Cure Schedule of an Epoxy Resin for Its Application as an Adhesive in Optocouplers

Epoxy resins are polymeric materials that are known for their versatility, low cost, and strong thermal and mechanical properties. They can be used as coatings, adhesives, automotive primers, and have become staples in electronics, aerospace composites and semiconductor encapsulates. Recently, LANL has experienced a decline in the quality of a specialized electronic device, called an optocoupler, which is normally acquired from commercial suppliers. Because of this, a group at LANL is exploring the feasibility of in-house manufacturing of an optocoupler that is better suited for their application. The current prototype has resulted in adhesive failure after being exposed to several thermal cycles. There is a need to investigate the possible reasons for this failure, particularly how the cure schedule of the epoxy might affect its adhesive strength over time and in cycled temperatures. To assist in this investigation, a test plan has been developed involving multiple experiments using thermomechanical analysis (TMA), dynamic mechanical analysis (DMA) and differential scanning calorimetry (DSC).

36 MATERIALS SCIENCE↗
DOE OSTI2021

The effect of water on colloidal quantum dot solar cells

Almost all surfaces sensitive to the ambient environment are covered by water, whereas the impacts of water on surface-dominated colloidal quantum dot (CQD) semiconductor electronics have rarely been explored. Here, strongly hydrogen-bonded water on hydroxylated lead sulfide (PbS) CQD is identified. The water could pilot the thermally induced evolution of surface chemical environment, which significantly influences the nanostructures, carrier dynamics, and trap behaviors in CQD solar cells. The aggravation of surface hydroxylation and water adsorption triggers epitaxial CQD fusion during device fabrication under humid ambient, giving rise to the inter-band traps and deficiency in solar cells. To address this problem, meniscus-guided-coating technique is introduced to achieve dense-packed CQD solids and extrude ambient water, improving device performance and thermal stability. Our works not only elucidate the water involved PbS CQD surface chemistry, but may also achieve a comprehensive understanding of the impact of ambient water on CQD based electronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Charge carrier dynamics in two-dimensional hybrid perovskites: Dion–Jacobson vs. Ruddlesden–Popper phases

Two-dimensional (2D) halide perovskites are promising materials for environmentally stable next-generation optoelectronic device applications. Besides the widely investigated Ruddlesden–Popper (RP) phases, Dion–Jacobson (DJ) phases are attracting considerable attention due to their rapid emergence as efficient solar cell materials. However, there is very little atomistic understanding of the charge carrier dynamics under ambient conditions for these DJ-phases, limiting the possibilities to tune their optoelectronic performances through compositional engineering routes. In this study, by combining nonadiabatic molecular dynamics with time-domain density functional theory methods at room temperature, we compare the dominant non-radiative carrier recombination and dephasing processes in RP and DJ monolayered lead halide perovskites. Our systematic study demonstrates that performance-limiting nonradiative carrier recombination processes greatly depends on the electron–phonon interactions induced by structural fluctuations and instantaneous charge localization in these materials. The stiffer interlayer packing due to the presence of single spacer dications, which separates the lead iodide slabs, reduces the thermal fluctuations in the DJ-phase to a greater extent than that in the RP-phase 2D-perovskites. Specific electronic coupling between the closely spaced lead iodide layers enhances the delocalization of band-edge charge densities in DJ-phase systems. Compared to the RP-phase, reduced inelastic electron–phonon scattering in DJ-phase perovskites significantly limits intrinsic non-radiative recombination processes. The consequent enhancement in the photogenerated charge carrier lifetime makes DJ-phase perovskites potentially suitable for various optoelectronic devices. The computational insights gained from this study allow us to outline a set of robust design principles for DJ-phase perovskites to strategically tune their optoelectronic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Mechanism of H 2 plasma-enabled reduction of hematite thin films

Hydrogen plasma is gaining significant interest as a promising pathway for direct iron ore reduction and for lowering process temperatures but the reduction mechanism remains poorly understood. In this work we analyzed the plasma and thermal reduction of thin-film hematite (Fe 2 O 3 ) at temperatures below 340 °C using X-ray diffraction and scanning electron microscopy with energy-dispersive X-ray spectroscopy. Plasma reduced the incubation period by an order of magnitude and increased the reduction rate by a factor of 2.6 compared to thermal reduction. Plasma-produced H-atoms facilitate the formation of numerous iron nucleation sites, bypassing the energetically unfavorable dissociative adsorption of H 2 on iron oxide. These iron nuclei can autocatalyze the reduction of the surrounding hematite via a hydrogen spillover mechanism. Our results demonstrate that plasma-derived H-atoms primarily impact the initial nucleation-limited stage. These new insights provide a mechanistic framework that can aid the implementation and optimization of hydrogen plasma-assisted iron oxide reduction at reduced temperatures.

08 HYDROGEN↗
DOE OSTI2023

Self-supervised learning of spatiotemporal thermal signatures in additive manufacturing using reduced order physics models and transformers

Microstructure control via additive manufacturing has enormous potential as manufacturers, materials scientists, and designers alike seek to exploit novel fabrication technologies to improve component performance. Recent works have demonstrated the feasibility of producing materials with controlled microstructures across various length scales. However, the experimental approach towards exploring the process-structure space can be laborious and costly. This is particularly true if also considering scan pattern optimization which is well suited for processes such as powder bed fusion electron beam melting. In this work we propose an approach for encoding additive manufacturing layer-wise thermal response signatures using self-supervised representation learning. Thermal simulations from a reduced order model are utilized to estimate the spatiotemporal response during printing. A machine learning framework, using video-transformers, is utilized to efficiently distill spatiotemporal patterns into a compact latent space representation. This latent state representation encodes the relevant physics which is then utilized to establish a data-driven process-structure model for an additively manufactured Ni-based superalloy. In conclusion, the proposed methodology could potentially be used towards in-situ process monitoring, scan pattern experimental design, and component qualification.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

New bipolar host materials for high power efficiency green thermally activated delayed fluorescence $\mathrm{OLEDs}$

We report four bipolar molecules, namely m-CzPym, p-CzPym, m-CzTrz, and p-CzTrz, with carbazole (Cz) donor and a benzonitrile-substituted pyrimidine (Pym) or triazine (Trz) acceptor core were synthesized and characterized. The electron deficiency of heteroaryl cores together with the substitution pattern of benzonitrile were employed to tune the energy levels as well as the thermally activated delayed fluorescence (TADF) characteristics. The four molecules exhibited TADF behavior with inferior photoluminescent quantum yields (PLQYs) that limit their applications as emitters. These bipolar molecules were employed as TADF host materials for the benchmark TADF emitter 4CzIPN to achieve high-performing green TADF organic light-emitting diodes (OLEDs). Among the molecules, m-CzPym-hosted TADF-OLEDs achieved a maximum external quantum efficiency (EQE max ) of 31.5%, maximum power efficiency (PE max ) of 95.6 lm/W, and maximum current efficiency (CE max ) of 100.2 cd/A. Notably, p-CzPym-hosted TADF-OLEDs also achieved a PE max of 116.5 lm/W, turn-on voltage of 2.5 V, and impressive low efficiency roll-off performance (>89% of EQE max at 5000 cd/m 2 ), representing one of the highest efficiencies ever reported in 4CzIPN-doped devices. The high device efficiency can be ascribed to the balanced ambipolar carrier-transporting character of the host materials and high PLQY as well as the outstanding light outcoupling efficiency of the emitting layer.

42 ENGINEERING↗
DOE OSTI2020

The effect of annealing on optical transmittance and structure of ZLANI fluorozirconate glass thin films

In this work, we report the effect of thermal annealing on structure, composition, optical transmittance and thickness of a novel fluorozirconate glass (ZLANI) containing Zr, La, Al, Na and In fluorides. In this work, pulsed laser depo- sition was used to grow thin films of ZLANI, and thermal annealing at different temperatures was performed on the films. Annealing did not change the composition, but a clear structural evolution of the ZLANI glass was observed by transmission electron microscopy (TEM), showing that we can control microstructure independent of composition. An increase in transmittance after the film was subject to a 100 °C thermal anneal was ascribed to the removal of defects and structural relaxation in the amorphous state. Following an anneal of 200 °C, the transmittance decreases due to heterogeneous formation of crystalline nuclei and changes in the local bonding. After the final annealing at 300 °C, a wider-scale crystallization occurred, with some major crystal phases formed as Zr 2 F 8 (H 2 O) 6 and ZrO 2 , which alters the shape of the transmittance curve. The crystalline content of the crystal phases that form in the annealed films was quantified using hollow cone dark field TEM imaging. The 100 °C or 200 °C annealing decreases the film thickness by inducing structural relaxation and densification of the amorphous films, while the thickness increase of the 300 °C annealed film resulted from the formed large crystals. These results provide insights for the design of multilayer nanocomposites with a ZLANI glass matrix, which have potential applications as up-/down-conversion luminescent materials and X-ray storage phosphors.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Interfacial Hydrogen-Bond Dynamics in Transition Metal Compounds

Understanding how water behaves when confined within atomic layers of active transition-metal carbides, nitrides, and carbonitrides is essential for uncovering the fundamental principles needed to engineer solid–liquid interfaces at the atomic scale. Yet, how lattice element chemistry and surface termination groups collectively regulate the structure and mobility of such interlayer water remains poorly understood. Here, we present a composition-controlled investigation of interlayer water dynamics in layered transition-metal nitride, carbide, and carbonitride systems using a systematic integration of quasi-elastic neutron scattering (QENS), ab initio molecular dynamics (AIMD) simulations, and density functional theory (DFT) calculations. QENS measurements show that nitride-rich systems host mobile, translationally diffusing water with thermally activated self-diffusion coefficients on the order of 10 –10 m 2 s –1 , whereas mixed C/N lattices confine water to localized, nontranslational motion that is insensitive to temperature. AIMD and DFT reveal that lattice C/N chemistry and surface functional group composition reshape the first hydration layer by modulating the surface electronic structure and termination-dependent hydrogen-bond networks, leading to pronounced differences in water ordering and thermal resilience. On the other hand, fully carbide systems exhibit intermediate behavior, highlighting that water mobility is not primarily controlled by the hydration level alone but by the coupling between lattice composition and surface chemistry. Overall, this study establishes how surface chemistry and lattice composition jointly control interfacial hydrogen bond dynamics, offering a mechanistic framework for designing transition-metal layered materials with tailored interfacial transport properties.

Hydration↗
DOE OSTI2023

Coupling of magnetism, crystal lattice, and transport in EuCuP and EuCuAs

EuCuP and EuCuAs are members of a family of materials with candidates for realizing magnetically tuned electronic topology. Here, in this work, the magnetic phase transitions and magnetoelastic coupling of EuCuP and EuCuAs have been investigated. Around the Curie temperature, the thermal expansion coefficient and specific-heat capacity of EuCuP are found to have two closely spaced features, at approximately 30 and 31.3 K, which may indicate a cascading magnetic transition or perhaps an electronic transition closely coupled to the magnetic ordering. The zero-field magnetoelastic coupling appears to be stronger in EuCuP than in EuCuAs, and field-dependent measurements suggest this is due to the dominant ferromagnetic interaction in EuCuP as opposed to antiferromagnetic order in EuCuAs below T N =13.5 K. Thermal expansion is anisotropic around T N in EuCuAs, with a maximum expansion along [001] occurring above T N prior to a stiffening of this c -axis component on cooling through T N ; the expansion of the basal plane has a lambda-like peak centered slightly above T N . Matching these behaviors, the ac susceptibility data for EuCuAs suggest the presence of strong ferromagnetic correlations above T N in the vicinity where the c-axis expansion peaks. Both compounds possess similar electrical and thermoelectric transport behaviors, with short-range magnetic order likely playing an important role above T C or T N . Transport properties suggest these are predominantly hole doped due to intrinsic defects, and narrow-gap semiconducting or semimetallic behavior may be achievable if the underlying defects can be tuned.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Advanced Power Electronics Designs - Reliability and Prognostics (Keystone Project 1)

The primary deliverable for this project will be to construct a power electronics package utilizing an organic electrically insulating substrate material with a direct chip-to-chip interconnect technology and demonstrate superior thermal performance and greater reliability under thermal cycling, thermal aging, vibration, power cycling, and electrical high-potential evaluation over traditional packages.

ADVANCED PROPULSION SYSTEMS,ENGINEERING↗
DOE OSTI2023

Low-Temperature Plasma Assisted Kinetics Study of Ethanol

Non-equilibrium plasma assisted kinetics of ethanol at 0.5 atm over a temperature range of 523-1203 K were studied at stoichiometric conditions by using a plasma flow reactor (PFR). The effects of plasma chemistry on fuel and its influence on neutral chemistry is decoupled with both experimental and modelling efforts. Enhanced reactivity was observed experimentally in both plasma-assisted oxidation and pyrolysis cases with fuel consumption beginning at temperatures as low as 523 K. Absolute fuel consumption was observed at temperatures nearly 200 K earlier than pure thermal reactions highlighting the effectiveness of non-equilibrium plasma to promote reactivity. Furthermore, modelling results illustrated the effect of electron impact reactions towards accelerating fuel consumption and promoting low temperature chemistry by generating excited state N2 and reactive O and OH radicals.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Quantum electron transport in degenerate donor–acceptor systems

In this work, we develop a mathematically rigorous theory for the quantum transfer processes in degenerate donor–acceptor dimers in contact with a thermal environment. We explicitly calculate the transfer rates and the acceptor population efficiency. The latter depends critically on the initial donor state. Additionally, we show that quantum coherence in the initial state enhances the transfer process. If the electron is initially shared coherently by the donor levels, then the efficiency can reach values close to 100%, while an incoherent initial donor state will significantly suppress the efficiency. The results are useful for a better understanding of the quantum electron transport in many chemical, solid state, and biological systems with complex degenerate and quasi-degenerate energy landscapes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Design Study of a Superconducting Quadrupole Magnet System Sustainable Under Dark Current Heating in ILC Main Linac

The International Linear Collider (ILC) main linac comprises a series of 12 m-long cryomodules. The cryomodule contains eight 9-cell superconducting (SC) RF (SRF) cavities and an SC quadrupole magnet combined with dipole correctors to focus and steer electron and positron beams. The magnets are installed between the SRF cavity string and at the longitudinal center of a common cryomodule/cryostat. These magnets are conductively cooled by pure aluminum channels thermally connected to a 2 K two-phase helium pipe for cooling the SRF cavities. A recent study shows that field-emitted electrons, so-called “dark current” initiated in the SRF cavities, are transmitted through the SRF cavity string and reach the SC magnet. The energy is inevitably absorbed in the SC coil due to the magnetic field, resulting in risks of a quench caused by the coil heating. We are investigating alternate magnet designs by using Nb $_{3}$ Sn or $\text{MgB}_{2}$ SC and by adding the dark current absorber surrounding the beam-pipe to realize sustainable magnet operation under the dark current heating. We report the design study of the magnet system and interfaces to the cryomodule accommodating it with the SRF cavities.

43 PARTICLE ACCELERATORS↗