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DOE OSTI2021

Seismic Performance of Deeply Embedded Conceptual Advanced Reactors: Three-Dimensional Nonlinear Soil-Structure Interaction Analyses

The U.S. Nuclear Regulatory Commission’s functional containment concept provides advanced nuclear power plant designers with more flexibility in terms of the civil/structural design if the appropriate set of barriers for prevention of radioactive material release exist. Some of the conceptual advanced reactor structures, without the traditional pressure boundaries of large containment structures, are proposed to be deeply embedded or buried into soil. This approach is expected to provide (1) lesser seismic demands on the structures and safety-critical structures, (2) eased regulatory efforts and overall design against other external hazards such as aircraft impact, and (3) overall cost savings. Further, one of the important aspects of assessing the technical and economic viability of deeply embedding advanced reactor buildings is to assess the seismic performance with the understanding of effects with material and geometric nonlinearities. This study investigates the seismic response of deeply embedded or buried advanced reactors by conducting three-dimensional nonlinear soil-structure interaction analyses. Although the results indicate that there is a general trend of decreased seismic response with increased embedment depths, the change in the dynamic environment with different embedment depths and the nonlinear environment under high-intensity seismic inputs may result in increased peak response at increased embedment depths.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS2010

The Lattice and Thermal Radiation Conductivity of Thermal Barrier Coatings: Models and Experiments

The lattice and radiation conductivity of ZrO2-Y2O3 thermal barrier coatings was evaluated using a laser heat flux approach. A diffusion model has been established to correlate the coating apparent thermal conductivity to the lattice and radiation conductivity. The radiation conductivity component can be expressed as a function of temperature, coating material scattering, and absorption properties. High temperature scattering and absorption of the coating systems can be also derived based on the testing results using the modeling approach. A comparison has been made for the gray and nongray coating models in the plasma-sprayed thermal barrier coatings. The model prediction is found to have a good agreement with experimental observations.

Zhu, Dongming↗

NASA NTRS2017

Advanced Ceramic Matrix Composites: Science and Technology of Materials, Design, Applications, Performance and Integration

Overview of NASA Transformational Tools and Technologies Project's 2700F CMC/EBC Technology Challenge J. Hurst, NASA (National Aeronautics and Space Administration, Glenn Research Center, Cleveland, OH USA Key Words: ceramic matrix composites (CMCs), SiC/SiC composites, environmental barrier coatings (EBCs), CMC modeling, simulated engine testing As advanced gas turbine engine designs continue to move toward both higher operating temperatures and increased pressures, materials capable of functioning under these extreme conditions are being sought by both government and industry. As part of its mission, the NASA's Transformational Tools and Technologies Project, under the auspices of NASA's Aeronautics Research Mission Directorate, has been pursuing a five year Technology Challenge problem. This challenge problem has sought to develop high temperature materials for turbine engines that enable a 6% reduction in fuel burn for commercial aircraft, compared to current SOA materials. Specifically this is accomplished by the development and demonstration of a ceramic matrix composite (CMC) and environmental barrier coating (EBC) system capable of sustained performance at temperature of 2700F. The NASA Glenn Research Center has continued its two decade long interest in CMC/EBCs technology by pursuing this 2700F performance goal. This ambitious effort included an array of vendors, universities and engine companies. Included in this challenge was fiber development, fiber architecture considerations, ceramic matrix composition, environmental barrier compositions and processing routes as well as test development. Evaluation of the CMC/EBC materials included a variety of testing, from coupon testing for strength and creep resistance, to testing aimed at determining material behavior under more engine-like conditions. The development and validation of thermomechanical models and computational tools for design, analysis, and life prediction, have been an important part of this effort as well. Simulated engine testing of vane subcomponents by P&W was the final step following years of development. In addition to achieving the temperature goals and enhanced durability performance of the Tech Challenge, an additional goal achieved by this work was reaching a Technology Readiness Level of 5 for the 3-D CMC/EBC system. As this five year Technical Challenge comes to a conclusion, future development interests in environmental barrier coatings and environmental modeling are discussed.

SiC/SiC composites↗

DOE OSTI2026

Characterizing Defect Dynamics in Silicon Carbide Using Symmetry-Adapted Collective Variables and Machine Learning Interatomic Potentials

Silicon carbide (SiC) divacancies are attractive candidates for spin-defect qubits possessing long coherence times and optical addressability. The high activation barriers associated with SiC defect formation and motion pose challenges for their study by first-principles molecular dynamics. In this work, we develop and deploy machine learning interatomic potentials (MLIPs) to accelerate defect dynamics simulations while retaining ab initio accuracy. We employ an active learning strategy comprising symmetry-adapted collective variable discovery and enhanced sampling to compile configurationally diverse training data, calculation of energies and forces using density functional theory (DFT), and training of an E(3)-equivariant MLIP based on the Allegro model. Here, the trained MLIP reproduces DFT-level accuracy in defect transition activation free energy barriers, enables the efficient and stable simulation of multidefect 216-atom supercells, and permits an analysis of the temperature dependence of defect thermodynamic stability and formation/annihilation kinetics to propose an optimal annealing temperature to maximally stabilize VV divacancies.

Computer simulations↗

DOE OSTI2020

Naphthalene‐Diimide‐Based Ionenes as Universal Interlayers for Efficient Organic Solar Cells

Abstract Self‐doping ionene polymers were efficiently synthesized by reacting functional naphthalene diimide (NDI) with 1,3‐dibromopropane ( NDI‐NI ) or trans ‐1,4‐dibromo‐2‐butene ( NDI‐CI ) via quaternization polymerization. These NDI‐based ionene polymers are universal interlayers with random molecular orientation, boosting the efficiencies of fullerene‐based, non‐fullerene‐based, and ternary organic solar cells (OSCs) over a wide range of interlayer thicknesses, with a maximum efficiency of 16.9 %. NDI‐NI showed a higher interfacial dipole (Δ), conductivity, and electron mobility than NDI‐CI , affording solar cells with higher efficiencies. These polymers proved to efficiently lower the work function ( WF ) of air‐stable metals and optimize the contact between metal electrode and organic semiconductor, highlighting their power to overcome energy barriers of electron injection and extraction processes for efficient organic electronics.

Liu, Ming↗

DOE OSTI2020

Naphthalene‐Diimide‐Based Ionenes as Universal Interlayers for Efficient Organic Solar Cells

Liu, Ming↗

DOE OSTI2024

Effect of TiN coating on suppressing Ce-Fe interaction under irradiation

Advanced cladding is critical for fast reactors with the adequate thermal conductivity, mechanical stability and radiation tolerance of the cladding base material, corrosion resistance and high temperature coolant compatibility of the cladding surface, and chemical stability of the cladding inner wall against fuel cladding chemical interaction (FCCI). The preliminary results of recent ion irradiation studies of two diffusion-couple samples of cerium (Ce)/oxide-dispersion strengthened steel (ODS) and Ce/TiN/ODS, irradiated with 80 MeV xenon (Xe) ions to 100 displacements per atom (dpa) at 500°C, are summarized. Significant Ce-Fe interaction occurred in the Ce/ODS sample, and no noticeable Ce-Fe interaction was found in the Ce/TiN/ODS sample. It shows the effectiveness of 1-µm TiN diffusion barrier coated by the pulsed laser deposition on suppressing Ce-Fe interaction, a major contributor to FCCI in cladding. Here, density function theory (DFT) calculations of the impurity diffusivities of Ce and Fe within the Ti sublattice of TiN were performed to assist a mechanistic understanding of the experimental results.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Interfacial Charge Transfer and Substrate-Dependent Oxidation States Drive SMSI Enhancements in Cobalt Oxide Films

Here, we investigated the mechanisms underlying strong metal-support interactions in CO oxidation using model systems where noble metal crystals support reducible, monolayer-thick CoO x films. The effect of the Co oxidation state, film thickness, and substrate identity were studied in varying reaction conditions using ambient pressure X-ray photoelectron spectroscopy. At low O 2 pressures, the same oxide phase forms on both Pt(111) and Au(111) surfaces. But when heated at higher O 2 pressures, the oxide phase depends on the substrate. We found that CoO x /Pt is more active for the CO oxidation reaction than CoO x /Au, even when both surfaces stabilize the same oxide phase. DFT calculations on these and related noble-metal-supported CoO x films reveal an SMSI-induced reactivity enhancement that strongly depends on the oxide film thickness and which is mediated by charge transfer between the metal and oxide. Charge transfer is also found to correlate with the reaction energy and activation barrier for CO oxidation. This effect was found to be greatest for oxide films on Pt, decreasing on other noble metal supports in the order Pt > Pd > Au > Ag, in agreement with the experiments. The role of charge transfer in the activation barriers and reaction energies provides insight into the nature of SMSI-induced catalytic activity, and suggests that the noble metal work function can serve as an indicator for the strength of SMSI effects.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Intersubband Transitions in Lead Halide Perovskite-Based Quantum Wells for Mid-Infrared Detectors

Due to their excellent optical and electrical properties as well as versatile growth and fabrication processes, lead halide perovskites have been widely considered as promising candidates for green energy and applications related to optoelectronics. Here, we investigate their potential applications at infrared wavelengths by modeling the intersubband transitions in perovskite-based quantum well systems. Both single-well and double-well structures are studied, and their energy levels as well as the corresponding wave functions and intersubband transition energies are calculated by solving the one-dimensional Schrödinger equations. Via adjustment of the quantum well and barrier thicknesses, the intersubband transition energies can be tuned to cover a broad infrared wavelength range. We also find that the lead halide perovskite-based quantum wells possess high absorption coefficients. In conclusion, the widely tunable transition energies and high absorption coefficients of the perovskite-based quantum well systems, combined with their unique material and electrical properties, may enable an alternative material system for infrared photodetector applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

The Role of Metal-Semiconductor Interface in Hybrid Perovskite Devices for High-Performance Radiation Photon Counting

Halide perovskites are promising optoelectronic semiconductors. For applications in solid-state detectors that operate in low photon flux counting mode, blocking interfaces are essential to minimize the dark current noise. Here, we investigate the interface between methylammonium lead tri-iodide (MAPbI 3 ) single crystals and commonly used high and low work function metals to achieve photon counting capabilities in a solid-state detector. Using scanning photocurrent microscopy, we observe a large Schottky barrier at the MAPbI 3 /Pb interface, which efficiently blocks dark current. Moreover, the shape of the photocurrent profile indicates that the MAPbI 3 single-crystal surface has a deep fermi level close to that of Au. Rationalized by first-principle calculations, we attribute this observation to the defects due to excess iodine on the surface underpinning emergence of deep band-edge states. The photocurrent decay profile yields a charge carrier diffusion length of 10–25 μm. Using this knowledge, we demonstrate a single-crystal MAPbI 3 detector that can count single γ-ray photons by producing sharp electrical pulses with a fast rise time of <2 μs. Overall, our study indicates that the interface plays a crucial role in solid-state detectors operating in photon counting mode.

36 MATERIALS SCIENCE↗

DOE OSTI2026

The Kinetic Consequences of Water on Catalytic Methane Pyrolysis

Hydrogen production from biomass and natural gas has emerged as a prominent research area in response to the growing demand for energy from alternative sources that minimize CO 2 emissions. In this study, we investigate the impact of water, which is present in and generated from biomass-derived streams, on carbon nanotube (CNT) growth and hydrogen production during methane decomposition using Ni–Mo/MgO as a catalyst. We reveal here that the role of water on CNT growth is highly complex; its effect depends on the stage of growth at which the water is incorporated. When water is introduced at the beginning of methane decomposition ( t = 0 h), methane conversion rates are negatively impacted. We hypothesize that water inhibits the significant phase changes the Ni–Mo/MgO catalyst undergoes during catalyst carburization. In contrast, the incorporation of a small percentage of water after a stabilization period ( t = 3 h) results in methane conversion rate enhancements that scale with the introduced water partial pressure as water selectively reacts with amorphous carbon deposits that lead to catalyst deactivation, thus prolonging the lifetime of some of the most active sites. Moreover, water incorporation after stabilization significantly reduces the apparent activation energy. Density Functional Theory (DFT) calculations reveal that water preferentially interacts with carbon fragments on the catalyst surface to remove carbon deposits with a barrier lower than that required for methane activation, further supporting its role in cleaning active sites on the catalyst surface. Characterization of the resulting carbon nanotubes reveals the formation of more graphitic materials produced in the presence of water, highlighting the impact of water on nanotube properties. These results provide clarity toward the many ways in which water, or cofeeding of biomass-derived materials, may impact catalytic methane pyrolysis rates.

carbon nanotubes↗

DOE OSTI2022

Scale-invariant machine-learning model accelerates the discovery of quaternary chalcogenides with ultralow lattice thermal conductivity

We design an advanced machine-learning (ML) model based on crystal graph convolutional neural network that is insensitive to volumes (i.e., scale) of the input crystal structures to discover novel quaternary chalcogenides, AMM'Q 3 (A/M/M' = alkali, alkaline earth, post-transition metals, lanthanides, and Q = chalcogens). These compounds are shown to possess ultralow lattice thermal conductivity (κ l ), a desired requirement for thermal-barrier coatings and thermoelectrics. Upon screening the thermodynamic stability of ~1 million compounds using the ML model iteratively and performing density-functional theory (DFT) calculations for a small fraction of compounds, we discover 99 compounds that are validated to be stable in DFT. Taking several DFT-stable compounds, we calculate their κ l using Peierls–Boltzmann transport equation, which reveals ultralow κ l (<2 Wm -1 K -1 at room temperature) due to their soft elasticity and strong phonon anharmonicity. Our work demonstrates the high efficiency of scale-invariant ML model in predicting novel compounds and presents experimental-research opportunities with these new compounds.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Calculations concerning the reaction C + H3(+) - CH(+) + H2

The ion-molecule reaction of C + H3(+) - CH(+) + H2 has not been studied in the laboratory but is thought to be important in the gas phase synthesis of organic molecules in dense interstellar clouds. This reaction was studied theoretically by performing quantum chemical ab initio calculations on the potential surface. It is found that there is no activation barrier to the reaction and that it proceeds smoothly to the first excited electronic state of CH(+). The rate coefficient as a function of temperature can then be estimated using the proper long-range potentials. The rate coefficient at 10 K is calculated to be 2.9 x 10 to the -9th cu cm/sec.

Talbi, D.↗

NASA NTRS1995

Ferroelectric Thin-Film Capacitors As Ultraviolet Detectors

Advantages include rapid response, solar blindness, and relative invulnerability to ionizing radiation. Ferroelectric capacitor made to function as photovoltaic detector of ultraviolet photons by making one of its electrodes semitransparent. Photovoltaic effect exploited more fully by making Schottky barrier at illuminated semitransparent-electrode/ferroelectric interface taller than Schottky barrier at other electrode/ferroelectric interface.

Thakoor, Sarita↗

NASA NTRS1984

Ceramic-coated metals can survive contact with hot working fluid

Thermal barrier coatings (TBCs) have been developed as a means of protecting turbine blades and other engine hot section components whose surfaces are exposed to the most extreme operating conditions. By adding a thin, insulating ceramic oxide layer to an air-cooled turbine blade, the difference between the gas temperature and the metal temperature is further increased as a function of ceramic coating thickness, heat flux, and oxide thermal conductivity. An 0.04-cm thick ceramic layer can typically yield a 100-300 C temperature drop. Of the various techniques available for the deposition of thermal barrier coatings, the most common is that of plasma spraying. Significant improvements have been made in TBC durability through the use of bond coat compositions with increased oxidation resistance.

Levine, S. R.↗

DOE OSTI2022

Enzymatic Nitrogen Insertion into Unactivated C–H Bonds

Selective functionalization of aliphatic C–H bonds, ubiquitous in molecular structures, could allow ready access to diverse chemical products. While enzymatic oxygenation of C–H bonds is well established, the analogous enzymatic nitrogen functionalization is still unknown; nature is reliant on pre-oxidized compounds for nitrogen incorporation. Likewise, synthetic methods for selective nitrogen derivatization of unbiased C–H bonds remain elusive. In this work, new-to-nature heme-containing nitrene transferases were used as starting points for the directed evolution of enzymes to selectively aminate and amidate unactivated C(sp3)–H sites. The desymmetrization of methyl- and ethylcyclohexane with divergent site selectivity is offered as demonstration. The evolved enzymes in these lineages are highly promiscuous and show activity towards a wide array of substrates, providing a foundation for further evolution of nitrene transferase function. Computational studies and kinetic isotope effects (KIEs) are consistent with a stepwise radical pathway involving an irreversible, enantiodetermining hydrogen atom transfer (HAT), followed by a lower-barrier diastereoselectivity determining radical rebound step. In-enzyme molecular dynamics (MD) simulations reveal a predominantly hydrophobic pocket with favorable dispersion interactions with the substrate. Here, by offering a direct path from saturated precursors, these enzymes present a new biochemical logic for accessing nitrogen-containing compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2017

Pt: Ti Diffusion Barrier, Interconnect, and Simultaneous Ohmic Contacts to n- and p-type 4H-SiC

We report the initial results of using co-sputtered Pt:Ti 80:20 at. % composition ratio metallization as a diffusion barrier against gold (Au) and oxygen (O), as an interconnect layer, as well as forming simultaneous ohmic contacts to n-and p-type 4H-SiC. Having a single conductor with such combined multi-functional attributes would appreciably reduce the fabrication costs, processing time and complexity that are inherent in the production of SiC based devices. Auger Electron Spectroscopy, Focused Ion Beam-assisted Field Emission Scanning Electron Microscopy and Energy Dispersive Spectroscopy analyses revealed no Au and O migration to the SiC contact surface and minimal diffusion through the Pt:Ti barrier layer after 15 minutes of exposure at 800 °C in atmosphere, thus offering potential long term stability of the ohmic contacts. Specific contact resistance values of 7 x 10(exp -5) and 7.4 x 10(exp -4) Ω-sq.cm were obtained on the n (N(sub d)=7 x 10(exp 18) per cu.cm and p (N(sub a)=2 x 10(exp 20) per cu. cm) -type 4H-SiC, respectively. The resistivity of 75 μΩ-cm was obtained for the Pt:Ti layer that was sandwiched between two SiO2 layers and annealed in pure O ambient up to 900 °C, which offers promise as a high temperature interconnect metallization.

Simultaneous Ohmic Contact↗

DOE OSTI2020

Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals

The practical utility of Møller–Plesset (MP) perturbation theory is severely constrained by the use of Hartree–Fock (HF) orbitals. It has recently been shown that the use of regularized orbital-optimized MP2 orbitals and scaling of MP3 energy could lead to a significant reduction in MP3 error. In this work, we examine whether density functional theory (DFT)-optimized orbitals can be similarly employed to improve the performance of MP theory at both the MP2 and MP3 levels. We find that the use of DFT orbitals leads to significantly improved performance for prediction of thermochemistry, barrier heights, noncovalent interactions, and dipole moments relative to the standard HF-based MP theory. Indeed, MP3 (with or without scaling) with DFT orbitals is found to surpass the accuracy of coupled-cluster singles and doubles (CCSD) for several data sets. We also found that the results are not particularly functional sensitive in most cases (although range-separated hybrid functionals with low delocalization error perform the best). As such, MP3 based on DFT orbitals thus appears to be an efficient, noniterative O(N 6 ) scaling wave-function approach for single-reference electronic structure computations. Scaled MP2 with DFT orbitals is also found to be quite accurate in many cases, although modern double hybrid functionals are likely to be considerably more accurate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗