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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Zirconium nanoparticle coating development for FCCI diffusion barrier in nuclear cladding

Fuel clad chemical interaction (FCCI) is a pervasive issue for metallic nuclear fuels. FCCI can damage cladding, reduce thermal efficiency, and compromise the structural integrity of the fuel rod. In this study, we evaluated the FCCI mitigation capabilities of electrophoretically-deposited Zr nanoparticle coatings on ferritic-martensitic stainless-steel cladding (HT9). Zr was deposited on the internal surface of 6 mm outer diameter cladding using electrophoretic deposition (EPD). Thickness varied among samples with similar EPD conditions. A uniformly coated sample was selected and sent to the Argonne Tandem Linac Accelerator System (ATLAS) to simulate the coating's behavior under irradiation conditions. Furthermore, the coating prevented FCCI in diffusion couple studies. Results of this study confirm that Zr could potentially make an effective FCCI barrier in metallic fuel rods but the deposition process needs improvement.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bulky Cation-Modified Interfaces for Thermally Stable Lead Halide Perovskite Solar Cells

Charged conjugated organic molecules offer promising prospects for reducing nonradiative recombination at interfaces in perovskite solar cells, while protecting the active layer from moisture. However, several studies have shown that the heat induced diffusion of these cations leads to irreversible solar cell degradation. Passivation molecules for perovskite can reconstruct the film surface into lower-dimensional phases when exposed to thermal stress, impeding charge extraction and affecting the photoconversion efficiency (PCE) of devices. In this work, we study how molecular interactions between passivation molecules and 3D CsFAPbI 3 perovskite impact stability and charge extraction at the perovskite/hole transport layer interfaces. Two model π- conjugated molecules are studied: 2-([2,2′-bithiophen]-5-yl)ethan-1-aminium iodide (2TI) and 2-(3‴,4′-dimethyl-[2,2′:5′,2″:5″,2‴- quaterthiophen]-5-yl)ethan-1-ammonium iodide (4TmI). We demonstrate that the speed of surface layer reconstruction under thermal stress can be controlled by the cation size and correlate these structural changes with the solar cell performance and stability. Devices treated with 2TI and 4TmI achieve PCEs over 21% and maintain their performance under thermal stress. Our findings demonstrate that thermal stability in PSCs can be achieved via the design engineering of passivation agents, offering a blueprint for developing next-generation passivation molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Differentiating Thermal Conductances at Semiconductor Nanocrystal/Ligand and Ligand/Solvent Interfaces in Colloidal Suspensions

Infrared-pump, electronic-probe (IPEP) spectroscopy is used to measure heat flow into and out of CdSe nanocrystals suspended in an organic solvent, where the surface ligands are initially excited with an infrared pump pulse. Subsequently, the heat is transferred from the excited ligands to the nanocrystals and in parallel to the solvent. Parallel heat transfer in opposite directions uniquely enables us to differentiate the thermal conductances at the nanocrystal/ligand and ligand/solvent interfaces. Using a novel solution to the heat diffusion equation, we fit the IPEP data to find that the nanocrystal/ligand conductances range from 88 to 135 MW m –2 K –1 and are approximately 1 order of magnitude higher than the ligand/solvent conductances, which range from 7 to 26 MW m –2 K –1 . Transient nonequilibrium molecular dynamics (MD) simulations of nanocrystal suspensions agree with IPEP data and show that ligands bound to the nanocrystal by bidentate bonds have more than twice the per-ligand conductance as those bound by monodentate bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Chemical interaction and compatibility of uranium mononitride and alumina forming austenitic stainless steel

Uranium mononitride (UN) and alumina forming austenitic (AFA) stainless steel are a potential fuel-cladding combination for the lead-cooled fast reactor (LFR). Chemical compatibility between UN and AFA steel needs to be verified before implementation in a nuclear reactor. Diffusion couple experiments at 823 K and 1023 K were conducted for nonirradiated UN samples in contact with as-cast (no thermally grown Al 2 O 3 ) and preoxidized (with thermally grown Al 2 O 3 ) AFA for 500 and 1000 h in an inert environment. Preoxidized AFA exhibited little to no interaction with all UN samples tested at both 823 K and 1023 K, displaying the stability and capability of the Al 2 O 3 layer to prevent chemical interaction and inter-diffusion with UN. Chemical interaction occurs between UN and as-cast AFA. At 1023 K, an aluminum and nitrogen rich phase (likely AlN) formed along the interface of as-cast AFA and UN samples. At 823 K the AlN phase was not prominently observed due to the reduced diffusivity of aluminum through AFA. The aluminum and nitrogen-enriched phase was also observed in a high temperature pressure-assisted test sample of UN and as-cast AFA thermally treated at 1373 K. Finally, in UN samples doped with a low weight percent of UO 2 (< 3 wt%), AlN was not detected along the interface at either temperatures, and an Al 2 O 3 layer likely formed along the interface and prevented further chemical interaction between UN and as-cast AFA.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Non-Abelian electric field correlator at NLO for dark matter relic abundance and quarkonium transport

We perform a complete next-to-leading order calculation of the non-Abelian electric field correlator in a SU(N c ) plasma, which encodes properties of the plasma relevant for heavy particle bound state formation and dissociation, and is different from the correlator for the heavy quark diffusion coefficient. The calculation is carried out in the real-time formalism of thermal field theory and includes both vacuum and finite temperature contributions. By working in the R ξ gauge, we explicitly show the results are gauge independent, infrared and collinear safe. The renormalization group equation of this electric field correlator is determined by that of the strong coupling constant. Our next-to-leading order calculation can be directly applied to any dipole singlet-adjoint transition of heavy particle pairs. For example, it can be used to describe dissociation and (re)generation of heavy quarkonia inside the quark-gluon plasma well below the melting temperature, as well as heavy dark matter pairs (or charged co-annihilating partners) in the early universe.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Experimental assessment of antimony (Sb) in pure uranium for immobilizing fission product lanthanides

The use of fuel additives is one of the concepts to mitigate fuel cladding chemical interaction (FCCI) for metallic fuel because fission product lanthanides are expected to be immobilized by the additive. Antimony (Sb) has been discovered to be a good candidate in UZr fuel. The present study focuses on its mechanism for immobilization in pure uranium, U–4Sb alloy was fabricated to understand the Sb behavior, while U–4Sb–4Ce was fabricated to simulate the case when lanthanides are generated. Both of the as-cast and annealed samples were characterized by scanning electron microscope (SEM) and energy dispersive spectrometer (EDS). U–Sb precipitates are formed in U–4Sb alloy, while U–Sb and Ce–Sb were found in U–4Sb–4Ce alloy, thermal exposure does not change the Sb-precipitation morphologies or chemical composition. Furthermore, diffusion couple tests between those alloys and cladding materials (Fe or HT9) under 650 °C for 500 h were performed and analyzed using SEM/EDS. Diffusion couple tests demonstrate the reaction between cladding and uranium, while no reaction between Sb-precipitations and cladding materials was found.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

NaSICON-type materials for lithium-ion battery applications: Progress and challenges

Lithium-ion batteries (LIBs) are widely used in electric vehicles, energy storage, smart grids, and portable devices due to their high average output voltage and energy density. NaSICON-type materials have been identified as potential candidates for electrode and solid electrolyte materials for LIBs due to their 3D framework, which contains Li + ions, excellent ionic conductivity, and thermal stability. NaSICON-type materials have a 3D framework and a fast Li + diffusion pathway, making them suitable for use in LIBs. However, their application as solid electrolytes is limited due to poorer ionic conductivity and interfacial stability compared to commercialized liquid electrolytes. Furthermore, their use as electrode materials is restricted by their low electronic conductivity. Here, this review provides an overview of NaSICON-type materials, including their common structure, Li + diffusion mechanism, and preparation strategies. The article also discusses the application and modification strategies of NaSICON-type materials for LIBs, classifying them as anode materials, cathode materials, and solid electrolyte materials. Additionally, the potential use of NaSICON-type materials as modification materials for cathode materials for LIBs is briefly mentioned. Building on previous work on NaSICON-type materials, we propose potential areas for further development and wider applications of these materials in LIBs.

25 ENERGY STORAGE↗
DOE OSTI2021

Improving Thermal Stability of Perovskite Solar Cells by Suppressing Ion Migration Using Copolymer Grain Encapsulation

Thermal stability of organic–inorganic hybrid perovskites (OIHPs) remains as one of the critical challenges against the stable operation of perovskite solar cells (PSCs) in direct sunlight with elevated temperatures. Here, we show that the addition of a polystyrene-co-polyacrylonitrile (SAN) copolymer can significantly enhance thermal stability of OIHPs and improve the stability of the corresponding PSCs by suppressing the migration of organic cations in OHIP. The methylammonium lead iodide (MAPI) with SAN incorporated within the perovskite layer featured a superior thermal stability compared to pure MAPI without SAN, only displaying an average of 5–15% decrease in PCE even after continuous thermal aging for 24 h at 100 °C. The secondary ion mass spectrometry revealed that the thermal degradation of the pure MAPI was largely associated with MA+ out-migration. Conducting atomic force microscopy analysis further indicated that the incorporated SAN led to a suppression of ionic currents present at the grain boundaries of the perovskite film, which was understood by high immiscibility between SAN and MA+ components as confirmed by the experimentally estimated Flory–Huggins parameter between them. This study newly identifies a potential of using polymer grain encapsulation for enhancing thermal stability of OIHPs and their solar cell performance by suppressing the out-diffusion of cationic organic components.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spectral broadening and ultrafast dynamics of a nitrogen-vacancy center ensemble in diamond

Abstract Many applications of nitrogen-vacancy (NV) centers in diamond crucially rely on a spectrally narrow and stable optical zero-phonon line transition. Though many impressive proof-of-principle experiments have been demonstrated, much work remains in engineering NV centers with spectral properties that are sufficiently robust for practical implementation. To elucidate the mechanisms underlying their interactions with the environment, we apply multi-dimensional coherent spectroscopy to an NV center ensemble in bulk diamond at cryogenic temperatures. Our spectra reveal thermal dephasing due to quasi-localized vibrational modes as well as ultrafast spectral diffusion on the picosecond timescale. The intrinsic, ensemble-averaged homogeneous linewidth is found to be in the tens of GHz range by extrapolating to zero temperature. We also observe a temperature-dependent Stark splitting of the excited state manifold, relevant to NV sensing protocols.

Liu, Albert (ORCID:0000000167183719)↗
DOE OSTI2023

Diffusion study of uranium mononitride/zirconium carbide composite for space nuclear propulsion

Here, the next generation of space exploration will require extensive developments in rocket technology. Space nuclear propulsion is of interest due to its high fuel density and power, however, it also has high temperature and stability demands. This study examines a uranium nitride/zirconium carbide ceramic-ceramic particle composite as a potential fuel for these missions. Based on the constituent properties, this fuel composite is expected to be highly thermally efficient and resistant to the hot hydrogen propellant. One of the main concerns with this composite is unknown diffusion behavior between UN and ZrC over time. Diffusion couples and composites were used to determine how these constituents will behave when left in contact at high temperatures. UN and ZrC were found to have limited but observable diffusion at the phase boundary. The resulting phase is a UZr(CN) quaternary phase. UZr(CN) has been examined for other high temperature and gas nuclear reactors with preliminary success; however, there lacks sufficient data to fully qualify this phase. Based on the limited information available, the resultant quaternary phase could be deemed acceptable and even provide better adhesion for the fuel particles (UN) to the matrix (ZrC).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Heat and mass transfer in hygroscopic hydrogels

Sorption and desorption with hygroscopic hydrogels hold significant promise for thermal management, passive cooling, thermal energy storage, and atmospheric water harvesting. However, a comprehensive understanding of the energy and mass transport mechanisms in hygroscopic hydrogels remains missing, impeding accurate modeling and optimization. In this paper, we develop a model for the simultaneous vapor, water, and heat transfer in hygroscopic hydrogels during sorption and desorption processes. We show that by considering vapor diffusion in the hydrogel micropores, water diffusion in the polymer mesh, and heat transfer in the porous hydrogel, we can accurately capture experimentally observed thermally-driven desorption rates in these hydrogels. Furthermore, we consider three typical operating configurations of hydrogels and elucidate the differences in the transport mechanisms depending on the configuration. Finally, for each of these configurations, we identify key design parameters, including hydrogel thickness, hydrogel shear modulus, heat transfer coefficient, and thermal conductivity, and we parametrically show that by varying these parameters, a hygroscopic hydrogel can desorb up to 128.5%, 14.9%, 69.7%, and 9.6% more water, respectively, relative to the initial water content. This work provides a generic framework to model sorption and desorption processes in hygroscopic hydrogels which can guide the design and optimization in applications of thermal management, passive cooling, thermal energy storage, and atmospheric water harvesting with hydrogels.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Analytical homogenization techniques applied to the Fickian diffusion: Effective diffusivity coefficient

For multiple applications in nuclear energy, the ability to accurately represent material behavior with a simplified model is important to facilitate practical engineering-scale simulations. In this work, we focus on the homogenized thermal response of a medium containing spherical inclusions, similar to a fuel form (compact or pebble) containing TRISO particles. An extensive survey on effective thermal conductivity modeling was performed in our previous study, considering a random distribution of mono-sized spherical inclusions in a continuous matrix. Using the analogy between heat conduction and the simplified Fickian diffusion (or fission product species conservation), we can use the same analytical homogenization methods to obtain ETC as for the effective diffusivity coefficient (EDC). We performed several numerical experiments at varying conditions to assess the validity of our hypothesis for EDC calculations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Boron capture stabilizing the diffusion barriers in a two-step Mo-Si-B coated refractory multi-principal element alloy

A Mo-Si-B based coating has been applied on a refractory multi-principal element alloy (RMPEA) using a two-step coating strategy and has endured more than 750 hours of thermal cycling oxidation exposure between room temperature to 1300°C with a minimal weight change. Here, the formation of the Mo 5 SiB 2 diffusion barrier in the coating prevents the inward diffusion of the coating components. Then, boron is captured by the RMPEA, resulting in the formation of a solid solution X 5 SiB 2 (X= W, Mo, Ta, Nb, V) layer and an RMPEA-B boride layer underneath it that acts as the second diffusion barrier.

36 MATERIALS SCIENCE↗
DOE OSTI2025

HIGH-FIDELITY SIMULATION OF SOOT FORMATION AND THERMAL RADIATION IN A LABORATORY-SCALE RICH-QUENCH-LEAN BURNER

High-fidelity simulations of a swirl-stabilized turbulent spray flame in a laboratory-scale aero-combustor have been performed to evaluate the predictability of state-of-the-art models in capturing soot formation. The simulations employ a complex chemical mechanism developed for Jet-A with PAH chemistry, coupled with the Hybrid Method of Moments (HMOM) soot model, and a Lagrangian dilute spray model for the fuel injection. Two simulations are performed to compare the results when thermal radiation is neglected or included in the solution with a mean spectral model. Modeling closures for the soot differential diffusion effects in mixture fraction space, as well as turbulence-radiation interaction are also evaluated using the data generated by the simulations. Given the degree of complexity of the simulation, the results showed good agreement with experimental measurements of the spatial distribution of the soot volume fraction ensemble average. A closer agreement with the experiment is observed when thermal radiation is included in the solution. Thermal radiation is observed to reduce the flame temperature and increase the flame intermittency, denoted by the increase in the temperature standard deviation in mixture fraction space. The reduction in temperature also leads to a reduction in PAH production and soot volume fraction. Turbulence is observed to have different effects on radiative emission depending on the mixture fraction. Turbulent scalar fluctuations significantly enhance radiative emission in fuel lean mixtures and can also play a role for fuel rich conditions. The statistical description of the turbulence-radiation interaction, previously proposed in the literature, was observed to correctly reproduce the high-fidelity results. Model coefficients were provided for swirl-stabilized flames. The soot differential diffusion model, previously proposed in the literature, based on the residual between the exact term and its model approximation, was also evaluated. The residual correction term further improved the agreement with exact differential diffusion term evaluated with the high-fidelity simulation data in mixture fraction space. The results suggest that the effective turbulent Lewis number can be equal to unity in simulations of turbulent non-premixed recirculating flames.

Soriano, Bruno [Sandia National Laboratories (SNL)↗
DOE OSTI2021

Irradiation-enhanced diffusion and diffusion-limited creep in U 3 Si 2

U 3 Si 2 is an advanced fuel candidate due to its relatively high fissile density and attractive thermal properties. Compared to standard UO 2 fuel, there are significant data gaps for the thermophysical and thermomechanical properties of U 3 Si 2 . Point defect concentrations and mobilities under irradiation govern a number of important fuel performance properties, such as creep and fission gas release. In this work, we utilized density functional theory (DFT) data to inform a cluster dynamics framework to predict point defect concentrations in U 3 Si 2 under irradiation. Molecular dynamics (MD) simulations were used to examine the contribution of atomic mixing during ballistic cascades to diffusion, as well as the diffusivity of U and Si at grain boundaries. These atomic scale models for diffusivity were then used to inform a creep model based on bulk (Nabarro-Herring) and grain boundary (Coble) diffusional creep, and climb-limited dislocation creep. The model compares well against available experimental data and has been implemented in the BISON fuel performance code. Finally, a demonstration case using simple power profiles has been carried out, showing that negligible creep occurs due to the low temperatures experienced by U 3 Si 2 in-reactor, a consequence of its high thermal conductivity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Fast ion transport by sawtooth instability in the presence of ICRF-NBI synergy in JET plasmas

JET experiments have shown that the three-ion scenarios using waves in the ion cyclotron range of frequencies (ICRF) is an efficient way to build fast ion population through beam ion acceleration by radio frequency (RF) waves. Here, such a heating scheme is applied to plasmas with at least two thermal ion species. Analysis of mixed discharges with complex heating schemes requires a workflow that allows to model thermal and fast ion transport consistently. This paper is dedicated to modelling of a mixed plasma discharge with significant fraction of fast ions and contributes to development of fast ion transport models. For interpretive analysis with the TRANSP code a JET hydrogen-deuterium (HD) plasma discharge with neutral beam injection (NBI) and ICRF heating has been chosen. The task is complicated by NBI-ICRF synergy and plasma magnetohydrodynamic activity, like sawtooth crashes. D beam ions accelerated by RF waves form a high energy tail in fast ion distribution. Significant difference between the neutron rate computed by TRANSP and measured one is observed if the same diffusivity for electrons and ions is assumed. Sensitivity studies show that uncertainties in input plasma parameters and thermal ion transport models are crucial for modelling mixed plasma discharges and increased D transport is required to reach the plasma composition consistent with diagnostic measurements at the plasma edge. Fast ion redistribution by a sawtooth instability is characterised by non-resonant transport due to reconnection of magnetic field lines and resonant transport caused by resonance interaction between the instability and fast ions. With ORBIT simulations it has been shown that resonant interaction strongly affects fast ions of high energies, like beam ions accelerated by RF waves and fusion products. For the considered case, fast ion profiles simulated by ORBIT remain peaked after the sawtooth crashes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Comparative Studies of Optoelectrical Properties of Prominent PV Materials: Halide Perovskite, CdTe, and GaAs

We compare three representative high performance PV materials: halide perovskite MAPbI3, CdTe, and GaAs, in terms of photoluminescence (PL) efficiency, PL lineshape, carrier diffusion, and surface recombination and passivation, over multiple orders of photo-excitation density or carrier density appropriate for different applications. An analytic model is used to describe the excitation density dependence of PL intensity and extract the internal PL efficiency and multiple pertinent recombination parameters. A PL imaging technique is used to obtain carrier diffusion length without using a PL quencher, thus, free of unintended influence beyond pure diffusion. Our results show that perovskite samples tend to exhibit lower Shockley-Read-Hall (SRH) recombination rate in both bulk and surface, thus higher PL efficiency than the inorganic counterparts, particularly under low excitation density, even with no or preliminary surface passivation. PL lineshape and diffusion analysis indicate that there is considerable structural disordering in the perovskite materials, and thus photo-generated carriers are not in global thermal equilibrium, which in turn suppresses the nonradiative recombination. This study suggests that relatively low point-defect density, less detrimental surface recombination, and moderate structural disordering contribute to the high PV efficiency in the perovskite. This comparative photovoltaics study provides more insights into the fundamental material science and the search for optimal device designs by learning from different technologies.

14 SOLAR ENERGY↗
DOE OSTI2025

Atomic layer deposition of nanofilms on porous polymer substrates: Strategies for success

Atomic layer deposition (ALD) is a versatile technique for engineering the surfaces of porous polymers, imbuing the flexible, high-surface-area substrates with inorganic and hybrid material properties. Previously reported enhancements include fouling resistance, electrical conductance, thermal stability, photocatalytic activity, hydrophilicity, and oleophilicity. However, there are many poorly understood phenomena that introduce challenges in applying ALD to porous polymers. In this paper, we address five common challenges and ways to overcome them: (1) entrapped precursor, (2) embrittlement, (3) film fracture, (4) deformation, and (5) pore collapse. These challenges are often interrelated and can exacerbate one another. To investigate these phenomena, we applied various ALD chemistries to porous polymers including polyethersulfone, polysulfone, polyvinylidene fluoride, and polycarbonate track-etched membranes. Reaction-diffusion modeling revealed why certain precursors and processing conditions result in embrittling subsurface material growth, entrapment of unreacted precursors, and nongrowth. We quantify the limits of ALD processing temperatures that are dictated by thermal expansion mismatch and can lead to fractured ALD films. The results herein allow us to make recommendations to avoid, mitigate, or overcome the difficulties encountered when performing ALD and plasma-enhanced ALD on porous polymers. We intend this article to serve as a “lessons learned” guide informed by previous experience to provide a better understanding of the difficulties and limitations of ALD on porous polymers and knowledge-based guidelines for successful depositions. This knowledge can accelerate future research and help experimentalists navigate and troubleshoot as they expose porous polymers to reactive precursor vapors.

36 MATERIALS SCIENCE↗