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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Double brane holographic model dual to 2d ICFTs

A minimal single brane holographic model can be used as a dual to 2d conformal interfaces (ICFTs) to calculate the transmission coefficient T of energy transported across the defect as well as boundary entropy log g, the additional entanglement entropy for some sub-region that encloses the defect. Both T and log g are uniquely determined by the tension characterizing the brane. In contrast, in field theory defects typically the transmission coefficient can be dialed from 0 to 1 independently for each allowed value of log g. To address this discrepancy, we look at a double brane (3-region bulk) holographic model. Merger of two single brane interfaces creates genuinely new interfaces which indeed allow a range of accessible transmission coefficients for a fixed value of log g. In particular, the T = 0 limit of two completely decoupled BCFTs can be achieved.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Defect Production and Microstructural Feature Impact for Radiation Damage in Additively Manufactured 316 Stainless Steel

This milestone presents multi-scale modeling research results for additively manufactured 316 stainless steel. A combination of phase field, cluster dynamics, molecular dynamics, and density functional theory with machine learning is used, allowing for predictions of radiation-driven microstructural evolution in additively manufactured 316 stainless steel over a range of temperatures, damage rates, neutron spectra, and microstructures, and supporting the development of combined ion and neutron irradiation for material qualification. Informed by ion irradiation and neutron irradiation results across the Advanced Materials and Manufacturing Technologies program, we investigate the unique aspects of radiation-driven microstructure evolution in additively manufactured 316 stainless steel. In particular, we focus on understanding the impact of carbon concentration (varying, for example, between the 316L and 316H standards) on void formation; radiation-induced segregation at dislocation cells and grain boundaries; and the evolution of dislocation loops and network dislocation populations. We find that the unique characteristics of the additively manufactured microstructures must be accounted for in understanding the evolution of dislocation populations under thermal and irradiation conditions, such as the variation in sink strengths arising due to the variation in dislocation density. We also find that the radiation-induced segregation of Cr and Ni to grain boundaries and cell walls differs due to the differences in their defect sink biases. We also find that increasing the Ni content can slow vacancy diffusion, which may provide a mechanism for the observed reduction in transient swelling rate for austenitic Fe-Cr-Ni alloys with increasing Ni content. In addition, ion irradiations have shown that increasing carbon content in 316 SS results in a larger population of smaller voids, suggesting reduced vacancy diffusion. Our results show that the carbon content of additively manufactured 316 SS has a significant impact on the migration rate of defect clusters. The presence of carbon atoms results in carbon-vacancy trapping, significantly reducing the diffusion rate of vacancies. Carbon atoms may also be trapped near the surface of a void, which may reduce void growth by trapping vacancies that diffuse toward the void.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Unraveling small-scale defects in irradiated ThO 2 using kinetic Monte Carlo simulations

Point defects and their clusters generated through irradiation can have significant impact on the physical and mechanical properties of materials. However, direct experimental visualization of these small-scale defects using high-resolution scanning transmission electron microscopy remains a challenging task. In this study, using thorium dioxide (ThO 2 ) with the fluorite structure as a model system, we demonstrate the use of ab initio basin-hopping simulations in synergy with object kinetic Monte Carlo simulations as a powerful tool for identifying small defect complexes in irradiated materials. In addition to providing quantitative insights into defect evolution in ThO 2 under irradiation, our study reveals an unexpected role of bound anti-Schottky defect clusters in mediating defect transport. Remarkably, despite their poor thermal stability against dissociation at high temperatures, the transient formation of bound anti-Schottky defects under irradiation and their subsequent migration provide the dominant mechanism for the growth of large interstitial loops that have been experimentally observed in ThO 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of proton irradiation temperature on persistent photoconductivity in zinc oxide metal-semiconductor-metal ultraviolet photodetectors

The electrical and structural characteristics of 50-nm-thick zinc oxide (ZnO) metal-semiconductor-metal ultraviolet (UV) photodetectors subjected to proton irradiation at different temperatures are reported and compared. The devices were irradiated with 200 keV protons to a fluence of 1016 cm−2. Examination of the x-ray diffraction (XRD) rocking curves indicates a preferred (100) orientation prior to irradiation, with decrease in crystal quality afterward. Additionally, peak shifts in XRD and Raman spectra of the control sample relative to well-known theoretical positions are indicative of tensile strain in the as-deposited ZnO films. Shifts toward theoretical unstrained positions are observed in the irradiated films, which indicates partial relaxation. Raman spectra also indicate increase in oxygen vacancies (VO) and zinc interstitial defects (Zni) compared to the control sample. Additionally, transient photocurrent measurements performed on each sample at different temperatures showed up to 2× increase in photocurrent decay time constants for irradiated samples vs the control. This persistent photoconductive behavior is linked to the activation of electron and hole traps near the surface, and to the desorption and reabsorption of O2 molecules on the ZnO surface under the influence of UV light. Using an Arrhenius model, trap activation energies were extracted and, by comparing with known energies from the literature, the dominant defects contributing to persistent photoconductivity for each irradiation condition were identified. The persistence of differences in photocurrent transients between different samples months after irradiation indicates that the defects introduced by the suppression of thermally activated dynamic annealing processes have a long-term deleterious effect on device performance.

Heuser, Thomas A. (ORCID:0000000225642400)↗
DOE OSTI2019

Crystallization of Amorphous Germanium Films and Multilayer a-Ge/a-Si Structures upon Exposure to Nanosecond Laser Radiation

The processes of the crystallization of amorphous germanium films and multilayer germanium/silicon structures upon exposure to nanosecond (70 ns) ruby laser radiation (λ = 694 nm) are studied. The samples are grown on silicon and glassy substrates by plasma-enhanced chemical vapor deposition. Pulsed laser annealing of the samples is conducted in the range of pulse energy densities E{sub p} from 0.07 to 0.8 J cm{sup –2}. The structure of the films after annealing is determined by analyzing the scanning electron microscopy data and Raman spectra. It is established that, after annealing, the films are completely crystallized and, in this case, contain regions of coarse crystalline grains (>100 nm), whose fraction increases, as E{sub p} is increased, and reaches 40% of the area. From analysis of the position of the Raman peaks, it is conceived that the crystalline grains, whose dimensions exceed 100 nm, either contain structural defects or stretching strains. The correlation length of optical vibrations is determined from the phonon confinement model and found to increase from 5 to 8 nm, as E{sub p} is increased. Pulsed laser annealing of multilayer Ge(10 nm)/Si(5 nm) structures induces partial intermixing of the layers with the formation of Ge–Si alloys.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Charge-Transport Mechanisms in CuInSe x S 2– x Quantum-Dot Films

Colloidal quantum dots (QDs) have attracted considerable attention as promising materials for solution-processable electronic and optoelectronic devices. Copper indium selenium sulfide (CuInSe x S 2–x or CISeS) QDs are particularly attractive as an environmentally benign alternative to the much more extensively studied QDs containing toxic metals such as Cd and Pb. Carrier transport properties of CISeS-QD films, however, are still poorly understood. Here, we aim to elucidate the factors that control charge conductance in CISeS QD solids and, based on this knowledge, develop practical approaches for controlling the polarity of charge transport and carrier mobilities. To this end, we incorporate CISeS QDs into field-effect transistors (FETs) and perform detailed characterization of these devices as a function of the Se/(Se+S) ratio, surface treatment, thermal annealing, and the identity of source and drain electrodes. We observe that as-synthesized CuInSe x S 2–x QDs exhibit degenerate p-type transport, likely due to metal vacancies and CuIn’’ anti-site defects (Cu 1+ on an In 3+ site) that act as acceptor states. Moderate-temperature annealing of the films in the presence of indium source and drain electrodes leads to switching of the transport polarity to nondegenerate n-type, which can be attributed to the formation of In-related defects such as In Cu •• (an In 3+ cation on a Cu 1+ site) or In i ••• (interstitial In3+) acting as donors. We observe that the carrier mobilities increase dramatically (by 3 orders of magnitude) with increasing Se/(Se+S) ratio in both n- and p-type devices. To explain this observation, we propose a two-state conductance model, which invokes a high-mobility intrinsic band-edge state and a low-mobility defect-related intragap state. These states are thermally coupled, and their relative occupancies depend on both QD composition and temperature. Here, our observations suggest that the increase in the relative fraction of Se moves conduction- and valence band edges closer to low-mobility intragap levels. This results in increased relative occupancy of the intrinsic band-edge states and a corresponding growth of the measured mobility. Further improvement in charge-transport characteristics of the CISeS QD samples as well as their stability is obtained by infilling the QD films with amorphous Al 2 O 3 using atomic layer deposition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Slot-die-coating operability windows for polymer electrolyte membrane fuel cell cathode catalyst layers

Roll-to-roll (R2R) slot-die coating of polymer electrolyte membrane fuel cell (PEMFC) catalyst layers represents a scalable deposition method for producing 10–20 m 2 ·min -1 of catalyst-coated gas diffusion layers (GDLs). This high-throughput production technique will help lower the cost of PEMFC catalyst layers. The uniformity of the wet layer applied by slot die deposition is affected by process parameters such as substrate speed, vacuum pressure applied at the upstream meniscus, gap between the slot die lips and substrate, ink rheology, and other ink and substrate properties. The set of conditions for producing a defect-free coating with a dilute ink typically requires little to no upstream vacuum pressure, so suitable operating conditions can be found easily through trial and error and operator intuition. However, the higher viscosity of more concentrated inks dramatically shifts the range of settings that result in a homogeneous coating to higher vacuum levels, which are harder to find through hit or miss. A predictive model showing the range of operable conditions decreases material wastage inherent in experimentally searching for suitable parameters. In this study, the defect-free coating parameter window is explored experimentally and theoretically for two concentrations of PEFC cathode inks. Both a full capillary hydrodynamic model and a computationally cheaper viscocapillary model successfully predict the experimentally determined coating window within the experimental and model uncertainty limits for inks with 5.3 wt% and 12.0 wt% solids ink while maintaining the 0.1 mg Pt ·cm -2 Pt areal loading target. Here, this paper demonstrates a viable pathway for meeting the $30/kW net ultimate cost target of the United States Department of Energy (U.S. DOE) Hydrogen Fuel Cells Technologies Office (HFTO). The concentrated ink lowers the thermal energy and capital expenditure (CapEx) budget of the coating process by decreasing the amount of time, energy, and floorspace required for drying the coating.

25 ENERGY STORAGE↗
DOE OSTI2021

Additive manufacturing power map to mitigate defects

A laser powder bed fusion additive manufacturing system for producing a part by creating a power map that is an intelligent feed forward model to control the laser powder bed fusion additive manufacturing for producing the part and using the power map to control the laser powder bed fusion additive manufacturing for producing the part. This includes an apparatus for producing a part including a powder bed, a laser that produces a laser beam, a proportional integral derivative controller that creates a power map that describes laser power requirements as the laser moves along a path, wherein the laser power requirements prevent defects in the part.

Khairallah, Saad A.↗
DOE OSTI2018

Radiation defect dynamics in 3 C -, 4 H -, and 6 H -SiC studied by pulsed ion beams

Radiation damage behavior of SiC depends on its lattice structure. Here, we use a pulsed-ion-beam method to study defect interaction dynamics in 6H-SiC and damage buildup in 4H- and 6H-SiC irradiated at 100 °C with 500 keV Ar ions. These results are compared with previously reported data for Ar-ion-irradiated 3C- and 4H-SiC. We find that, for these irradiation conditions, damage buildup in 3C- and 6H-SiC is statistically indistinguishable and is significantly more efficient than in 4H-SiC. Within a stimulated amorphization model, 4H-SiC is described by a reduced amorphization cross-section constant, while the point defect cluster production cross-section is the same (within experimental errors) for the three polytypes studied. Moreover, 4H-SiC exhibits slower defect relaxation dynamics than 3C- and 6H-SiC. These results clearly demonstrate the importance of the lattice structure in damage buildup and defect interaction dynamics in SiC.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Bioethanol enrichment using zeolite membranes: Molecular modeling, conceptual process design and techno-economic analysis

Lignocellulosic biomass-derived ethanol offers a potential alternative to fossil-derived fuels. However, the energy-intensive nature of its recovery process, i.e., a sequence of two distillation columns – beer and rectification columns - enriching from 5 to 37, and 37–93 wt%, respectively, limits its environmental and economic benefits. Here, in this paper, we assess the potential of using zeolite membranes for bioethanol recovery. Atomistic-level and molecular dynamic simulations are performed to determine adsorption and diffusion properties of the ethanol-water mixture in zeolite membranes. These properties are modeled using the real adsorption solution theory and the Maxwell-Stefan equations to describe permeation through the zeolite membranes. A comparison of steady state permeance and selectivity predicted by the model with the values from experiments suggests that the simulated membranes are more permeable and selective than the real membranes. This is attributed to the presence of structural non-idealities and hydrophilic defects in real membranes, while the adsorption and diffusion properties obtained using molecular simulations reflect the behavior in ideal crystals. Thus, a reduced diffusivity model with an empirical relation for enhanced water adsorption is used to capture similar performance as that obtained by real membranes. This model is further used in developing conceptual process designs to assess the viability of zeolite membranes for bioethanol enrichment in industry. Both hydrophobic and hydrophilic zeolite membranes are considered. Hydrophobic zeolite membranes show potential for energy savings but lack in separation performance. On the other hand, hydrophilic zeolite membranes can achieve the separation target but result in no energy savings. Thus, a configuration that uses a combination of hydrophobic and hydrophilic membranes is proposed. It can achieve the separation target and results in 15% energy savings over distillation. Techno-economic analysis suggests that ~ 10-fold improvements in permeation or equivalent cost reductions are required for economic viability of this scheme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Creep and Creep Fracture Modeling with Surrogate Creep Models and the Extended Finite Element Method

Alloy components in advanced nuclear reactors will be subjected to environmental conditions that could include high temperatures, irradiation, and exposure to corrosive salts. These conditions could lead to the formation of crack-like defects, which could grow over time in a mechanism known as creep crack growth (CCG). Predicting growth rates of these defects is important for assessing the safe operating life of advanced reactors. This project documents progress toward developing and testing next-generation data-driven constitutive models for deformation creep. It also documents the application of the extended finite element method in conjunction with surrogate creep models to predict CCG parameters under a variety of conditions. These important incremental developments contribute to the longer-term objective of developing microstructure-aware constitutive models that can be used for predicting creep deformation and CCG at the component scale with improved accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Numerical simulation of high-efficiency, scalable, all-back-contact Cd(Se,Te) solar cells

In this work, all-back-contact thin film photovoltaic devices in lattice back contact (LBC) configuration are studied by device simulation to set the requirements for achieving efficiency > 20% with lateral contact spacing > 50 µm. The numerical device model is first validated against published data for an LBC perovskite device and extended to predict the performance of Cd(Se,Te)-based polycrystalline devices. Recent advances in the electronic properties of Cd(Se,Te) films have made high efficiency LBC devices feasible with industrially-scalable contact dimensions. Constraints on bulk, interface, and contact properties are quantified and discussed

14 SOLAR ENERGY↗
DOE OSTI2024

Friends or Foes: Fundamental Principles of Th-Organic Scaffold Chemistry Using Zr-Analogs as a Guide

The fundamental interest in actinide chemistry, particularly for the development of thorium-based materials, is experiencing a renaissance owing to the recent and rapidly growing attention to fuel cycle reactors, radiological daughters for nuclear medicine, and efficient nuclear stockpile development. Herein, we uncover fundamental principles of thorium chemistry on the example of Th-based extended structures such as metal–organic frameworks in comparison with the discrete systems and zirconium extended analogs, demonstrating remarkable over two-and-half-year chemical stability of Th-based frameworks as a function of metal node connectivity, amount of defects, and conformational linker rigidity through comprehensive spectroscopic and crystallographic analysis as well as theoretical modeling. Despite exceptional chemical stability, we report the first example of studies focusing on the reactivity of the most chemically stable Th-based frameworks in comparison with the discrete Th-based systems such as metal–organic complexes and a cage, contrasting multicycle recyclability and selectivity (>97%) of the extended structures in comparison with the molecular compounds. Altogether, the presented work not only establishes the conceptual foundation for evaluating the capabilities of Th-based materials but also represents a milestone for their multifaceted future and foreshadows their potential to shape the next era of actinide chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Small deformations of kinks and walls

A Rayleigh–Schrödinger type of perturbation scheme is employed to study weak self-interacting scalar potential perturbations occurring in scalar field models describing 1D domain kinks and 3D domain walls. The solutions for the unperturbed defects are modified by the perturbing potentials. An illustration is provided by adding a cubic potential to the familiar quartic kink potential and solving for the first order correction to the kink solution, using a “slab approximation”. A result is the appearance of an asymmetric scalar potential with different, nondegenerate, vacuum values and the subsequent formation of vacuum bubbles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Computational modeling of grain boundary segregation: A review

Nearly all metals, alloys, ceramics, and their associated composites are polycrystalline in nature, with grain boundaries that separate well-defined crystalline regions that influence materials properties. In all but the most pure elemental systems, intentional solutes or impurities are present and can segregate to, or less commonly away from, the grain boundaries, in turn influencing boundary behavior, their stability, and associated materials properties. In some cases, grain-boundary segregation can also trigger “phase-like” structural transitions that dramatically alter the essential nature of the boundary. With the development of advanced electron microscopy techniques, researchers can directly observe grain-boundary structures and segregation with atomic precision. Despite such spatial resolution, the underlying mechanisms governing grain-boundary segregation remain difficult to characterize. As a result, computational modeling techniques such as density functional theory, molecular dynamics, mesoscale phase-field, continuum defect theory, and others are important complementary tools to experimental observations for studying grain-boundary segregation behavior. In conclusion, these computational methods offer the ability to explore the underlying formation mechanisms of grain-boundary segregation, elucidate complex segregation behavior, and provide insights into solutions to effectively controlling microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Density functional theory calculations of self- and Xe diffusion in U 3 Si 2

Uranium silicide, U 3 Si 2 , has been proposed as an advanced nuclear fuel to be used in light water reactors (LWRs). Development of this alternative to the predominant current fuel, UO 2 , is motivated by enhanced accident tolerance as a result of higher thermal conductivity as well as improved fuel cycle economics through increased uranium density. In order to accurately model the fuel performance of U 3 Si 2 , the diffusion rate of point defects, which is related to self-diffusion, and of fission gas atoms must be determined. DFT calculations are used to predict the U and Si point defect concentrations, the corresponding self-diffusivities, the preferred Xe trap site and the Xe diffusivity. Effects of irradiation are not considered. A low defect formation energy and a high entropy for Si interstitials give rise to Si-rich non-stoichiometry at elevated temperatures. Both U and Si self-diffusion and Xe diffusion are anisotropic as a consequence of the tetragonal crystal structure of U 3 Si 2 . Si diffusion occurs by interstitial mechanisms in both the a-b plane and along the c axis, while the U c axis diffusion rate is controlled by a vacancy mechanism. Interstitial diffusion of U is very fast in the a-b plane of the U 3 Si 2 crystal structure. Xe atoms prefer to occupy U vacancy trap sites. The highest Xe diffusion rate occurs by a vacancy mechanism in both the a-b plane and along the c axis. The diffusion rate is similar in the a-b plane and along the c axis. U and Si self-diffusion and Xe diffusion are all faster in U3Si2 than intrinsic U and Xe diffusion in conventional UO 2 nuclear fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Consequences of long-term water exposure for bulk crystal structure and surface composition/chemistry of nickel-rich layered oxide materials for Li-ion batteries

Water exposure of layered nickel-rich transition metal oxide electrodes, widely used in high-energy lithium-ion batteries, has detrimental effects on the electrochemical performance, which complicates electrode handling and prevents implementation of environmentally benign aqueous processing procedures. Elucidating the degradation mechanisms in play may help rationally mitigate/circumvent key challenges. Here, the bulk structural consequences of long-term (>2.5 years) deuterated water (D2O) exposure of intercalation materials with compositions Li x Ni 0.5 Co 0.2 Mn 0.3 O 2 (NCM523) and Li x Ni 0.8 Co 0.1 Mn 0.1 O 2 (NCM811) are studied by neutron powder diffraction (NPD). Detailed inspection of the NPD data reveals gradual formation of a secondary crystalline phase in all exposed samples, not previously reported for this system. This unknown phase forms faster in liquid- compared to vapor-exposed compounds. Structural modelling of the NPD data shows a stable level of Li/Ni anti-site defects and does not indicate any significant changes in lattice parameters or hydrogen-lithium (D + /Li + ) exchange in the structure. Consequently, the secondary phase formation must take place via transformation rather than modification of the parent material. X-ray photoelectron spectroscopy data indicate formation of LiHCO 3 /Li 2 CO 3 at the surface and a Li-deficient oxide in the sub-surface region of the pristine compounds, and the presence of adsorbed water and transition metal hydroxides at the exposed sample surfaces.

25 ENERGY STORAGE↗
DOE OSTI2025

Thermal conductivity measurement of U-Mo and U-Mo/Al interaction layers generated from in-pile irradiation using the suspended-bridge method

Here, this study presents the first measurement of the individual thermal conductivity of U-7wt.%Mo fuel particles and U-Mo/Al interaction layers (ILs) from in-pile irradiated dispersion fuel plates, using the suspended-bridge method. Nanorods of U-7wt.%Mo fuel and U-Mo/Al ILs were extracted by focused ion beam (FIB), and their microstructures were characterized with transmission electron microscopy (TEM). TEM revealed finely distributed nanobubbles in the U-7wt.%Mo matrix, along with an amorphous structure in the ILs. The thermal conductivity of in-pile irradiated U-7wt.%Mo was approximately 30% lower than that of the unirradiated material, ranging from 6.7 W/m·K at 300 K to 8.5 W/m·K at 380 K. The ILs exhibited even lower thermal conductivity, from 2.1 W/m·K at 300 K to 2.7 W/m·K at 380 K. These reductions, attributed to nanobubbles, fission products, and irradiation-induced point defects, were analyzed through a combination of microstructural characterization and literature-based transport models, which successfully reproduced the observed degradation trends.

42 - ENGINEERING↗