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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Dynamic order reduction of thin-film deposition kinetics models: A reaction factorization approach

A set of numerical tools for the analysis and dynamic dimension reduction of chemical vapor and atomic layer deposition (ALD) surface reaction models is developed in this work. The approach is based on a two-step process where in the first, the chemical species surface balance dynamic equations are factored to effectively decouple the (nonlinear) reaction rates, a process that eliminates redundant dynamic modes and that identifies conserved quantities. If successful, the second phase is implemented to factor out redundant dynamic modes when species relatively minor in concentration are omitted; if unsuccessful, the technique points to potential model structural problems. An alumina ALD process is used for an example consisting of 19 reactions and 23 surface and gas-phase species. Using the approach developed, the model is reduced by nineteen modes to a four-dimensional dynamic system without any knowledge of the reaction rate values. Results are interpreted in the context of potential model validation studies.

42 ENGINEERING↗
DOE OSTI2022

Solidification and grain formation in alloys: a 2D application of the grand-potential-based phase-field approach

Solidification is a significant step in the forming of crystalline structures during various manufacturing and material processing techniques. Solidification characteristics and the microstructures formed during the process dictate the properties and performance of the materials. Hence, understanding how the process conditions relate to various microstructure formations is paramount. In this work, a grand-potential-based multi-phase, multi-component, multi-order-parameter phase-field model is used to demonstrate the solidification of alloys in 2D. This model has several key advantages over other multi-phase models such as it decouples the bulk energy from the interfacial energy, removes the constraints for the phase concentration variable, and prevents spurious third-phase formation at the two phase interfaces. Here, the model is implemented in a finite-element-based phase-field modeling code. The role of various modeling parameters in governing the solidification rate and the shape of the solidified structure is evaluated. It is demonstrated that the process conditions such as temperature gradient, thermal diffusion, cooling rate, etc, influence the solidification characteristics by altering the level of undercooling. Furthermore, the capability of the model to capture directional solidification and polycrystalline structure formation exhibiting various grain shapes is illustrated. In both these cases, the process conditions have been related to the growth rate and associated shape of the dendritic structure. As a result, this work serves as a stepping stone towards resolving the larger problem of understanding the process–structure–property–performance correlation in solidified materials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effect of Interface Structure on the Hydrophobicity, Mechanical and Optical Properties of HfO2/Mo/HfO2 Multilayer Films

We report on the super-hydrophobicity and tunable and optical and mechanical properties of transparent HfO2(50 nm)/Mo(20 nm)/HfO2(50 nm) multilayer films facilitated by engineering the ceramic-metal interface microstructure. A comparative study of nano-columnar and glassy (dense) structured HfO2/Mo/HfO2 multilayer films demonstrate the remarkable effect of interface structure on their hydrophobicity and mechanical properties. The nano-columnar structured multilayer films exhibit the dominance over the glassy structured stack in terms of their enhanced characteristics, namely the mechanical characteristics, anti-reflection behavior, visible transmittance, and hydrophobicity. While hydrophobicity is derived from the combined effect of hierarchical surface roughness and nano-columnar structure of the top and bottom Hf-oxide ceramic layers, the enhanced mechanical response is derived from the columnar structure of Mo metallic interlayer vertically aligned with overall multilayer stack. The combination of super-hydrophobicity and enhanced mechanical properties of optically transparent HfO2/Mo/HfO2 multilayer films through HfO2-Mo interface structure control as demonstrated in this work may provide a pathway to further tune the efficiency and in the optimization of architectures for energy-saving applications.

EFFICIENT GLASS WINDOWS, ELECTRICAL-PROPERTIES, TH↗
DOE OSTI2023

Simulation-based characterization of the variability of earthquake risk to buildings in the near-field

Recent advancements in high performance computing platforms and computational workflow for regional-scale simulations are enabling unprecedented modeling of fault-to-structure earthquake processes. Regional simulations resolving ground motions at frequencies relevant to engineered systems are becoming computationally viable and provide a new capability to improve understanding of the geographical distribution and intensity of risk to buildings and critical infrastructure. As computational capabilities advance, it is essential to move beyond illustrative single rupture realizations for scenario earthquake events towards the development of a full suite of rupture realizations that appropriately characterize the range of risk to building systems. The work described in this article investigates the application of a suite of fault rupture realizations with the objective of assessing near-fault, site-specific seismic demand variability for building structures. A representative high-performance regional-scale computational model is utilized to execute ground motion and building response simulations based on 18 kinematic rupture realizations of an M7 strike-slip scenario earthquake. The fault rupture models for the scenario earthquake are created by systematically perturbing the hypocenter location and stochastically generating rupture parameters (slip, rise time, rake angle) to represent a breadth of ground motion intensities resulting from the spatial and temporal variabilities of an earthquake rupture process. The resulting seismic demand variability for three-story (short period) and forty-story (long period) steel moment-resisting frame buildings is characterized in terms of the median and distribution of peak inter-story drift ratio for a range of near-fault sites. The full suite of 18 fault rupture realizations and approximately 280,000 nonlinear dynamic building simulations indicate that the three-story building undergoes higher median seismic demand and significantly greater variability of demand at a given site than the forty-story building, which has important implications for the level of certainty in predicting building performance during an earthquake. The simulations performed provide deeper insight into the relationship between fault rupture parameterization and building response, which is essential information for developing a representative suite of rupture realizations for specific earthquake scenarios.

58 GEOSCIENCES↗
DOE OSTI2017

Immunogenicity and structures of a rationally designed prefusion MERS-CoV spike antigen

Middle East respiratory syndrome coronavirus (MERS-CoV) is a lineage C betacoronavirus that since its emergence in 2012 has caused outbreaks in human populations with case-fatality rates of ~36%. As in other coronaviruses, the spike (S) glycoprotein of MERS-CoV mediates receptor recognition and membrane fusion and is the primary target of the humoral immune response during infection. Here we use structure-based design to develop a generalizable strategy for retaining coronavirus S proteins in the antigenically optimal prefusion conformation and demonstrate that our engineered immunogen is able to elicit high neutralizing antibody titers against MERS-CoV. We also determined high-resolution structures of the trimeric MERS-CoV S ectodomain in complex with G4, a stem-directed neutralizing antibody. The structures reveal that G4 recognizes a glycosylated loop that is variable among coronaviruses and they define four conformational states of the trimer wherein each receptor-binding domain is either tightly packed at the membrane-distal apex or rotated into a receptor-accessible conformation. As a result, our studies suggest a potential mechanism for fusion initiation through sequential receptor-binding events and provide a foundation for the structure-based design of coronavirus vaccines.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Enhanced hindrance from phenyl outer side chains on nonfullerene acceptor enables unprecedented simultaneous enhancement in organic solar cell performances with 16.7% efficiency

Inner side-chain engineering on Y6 has been a proven successful in improving short-circuit current density (JSC) through fine-tuning aggregated structures of acceptors. However, it fails in tuning the lowest unoccupied molecular orbital level (LUMO) and open-circuit voltage (V OC ). In this paper, we turn to focus on engineering the outer side chains on the flanking thienothiophene units with 4-hexylphenyl (PhC6) and 6-phenylhexyl (C6Ph) chains. Use of PhC6 enhances the steric effect between the attached phenyl and the ending group, which in combination with the additional conjugation effect provided by the linking phenyl leads to upshifted energy levels and increased V OC as a result. Again, substitution with the bulkier PhC6 unprecedentedly improves film-morphology with reduced paracrystalline disorder and long period and increased root-mean-square composition variations as well, leading to increased electron and hole mobilities and suppressed monomolecular recombination with J SC and fill-factor (FF) simultaneously enhanced. The PM6:BTP-PhC6-based devices yield a higher efficiency value of 16.7% than the PM6:BTP-C6Ph-based one (15.5%). Furthermore, this study shows a conceptual advance in materials design towards reducing the conflict between V OC and J SC in binary blended organic solar cells, which can be achieved by introducing bulkier chains to twist the backbone and simultaneously enhance the packing order.

14 SOLAR ENERGY↗
DOE OSTI2019

A spatially adaptive high-order meshless method for fluid–structure interactions

We present a scheme implementing an a posteriori refinement strategy in the context of a high-order meshless method for problems involving point singularities and fluid–solid interfaces. The generalized moving least squares (GMLS) discretization used in this work has been previously demonstrated to provide high-order compatible discretization of the Stokes and Darcy problems, offering a high-fidelity simulation tool for problems with moving boundaries. The meshless nature of the discretization is particularly attractive for adaptive h -refinement, especially when resolving the near-field aspects of variables and point singularities governing lubrication effects in fluid–structure interactions. We demonstrate that the resulting spatially adaptive GMLS method is able to achieve optimal convergence in the presence of singularities for both the div-grad and Stokes problems. Furthermore, we present a series of simulations for flows of colloid suspensions, in which the refinement strategy efficiently achieved highly accurate solutions, particularly for colloids with complex geometries.

42 ENGINEERING↗
DOE OSTI2017

Recordings and Analysis of Atomic Ledge and Dislocation Movements in InGaAs to Nickelide Nanowire Phase Transformation

The formation of low resistance and self‐aligned contacts with thermally stable alloyed phases is a prerequisite for realizing reliable functionality in ultrascaled semiconductor transistors. Detailed structural analysis of the phase transformation accompanying contact alloying can facilitate contact engineering as transistor channels approach a few atoms across. Original in situ heating transmission electron microscopy studies are carried out to record and analyze the atomic scale dynamics of contact alloy formation between Ni and In 0.53 Ga 0.47 As nanowire channels. It is observed that the nickelide reacts on the In 0.53 Ga 0.47 As (111) || Ni 2 In 0.53 Ga 0.47 As (0001) interface with atomic ledge propagation along the Ni 2 In 0.53 Ga 0.47 As direction. Ledges nucleate as a train of strained single‐bilayers and propagate in‐plane as double‐bilayers that are associated with a misfit dislocation of . The atomic structure is reconstructed to explain this phase transformation that involves collective gliding of three Shockley partials in In 0.53 Ga 0.47 As lattice to cancel out shear stress and the formation of misfit dislocations to compensate the large lattice mismatch in the newly formed nickelide phase and the In 0.53 Ga 0.47 As layers. This work demonstrates the applicability of interfacial disconnection (ledge + dislocation) theory in a nanowire channel during thermally induced phase transformation that is typical in metal/III–V semiconductor reactions.

Chen, Renjie↗
DOE OSTI2024

Genetic modification of the shikimate pathway to reduce lignin content in switchgrass ( Panicum virgatum L.) significantly impacts plant microbiomes

Switchgrass (Panicum virgatum L.) is considered a sustainable biofuel feedstock, given its fast-impact growth, low input requirements, and high biomass yields. Improvements in bioenergy conversion efficiency of switchgrass could be made by reducing its lignin content. Engineered switchgrass that expresses a bacterial 3-dehydroshikimate dehydratase (QsuB) has reduced lignin content and improved biomass saccharification due to the rerouting of the shikimate pathway towards the simple aromatic protocatechuate at the expense of lignin biosynthesis. However, the impacts of this QsuB trait on switchgrass microbiome structure and function remain unclear. To address this, wild-type and QsuB-engineered switchgrass were grown in switchgrass field soils, and samples were collected from inflorescences, leaves, roots, rhizospheres, and bulk soils for microbiome analysis. We investigated how QsuB expression influenced switchgrass-associated fungal and bacterial communities using high-throughput Illumina MiSeq amplicon sequencing of ITS and 16S rDNA. Compared to wild-type, QsuB-engineered switchgrass hosted different microbial communities in roots, rhizosphere, and leaves. Specifically, QsuB-engineered plants had a lower relative abundance of arbuscular mycorrhizal fungi (AMF). Additionally, QsuB-engineered plants had fewer Actinobacteriota in root and rhizosphere samples. These findings may indicate that changes in the plant metabolism impact both AMF and Actinobacteriota similarly or potential interactions between AMF and the bacterial community. This study enhances understanding of plant-microbiome interactions by providing baseline microbial data for developing beneficial bioengineering strategies and by assessing nontarget impacts of engineered plant traits on the plant microbiome.

09 BIOMASS FUELS↗
DOE OSTI2025

Correlating energy density induced residual stress, porosity, and mechanical property variations in directed energy deposition using neutron diffraction and imaging techniques

In a directed energy deposition (DED) process, the energy density deposited into the materials drives the structure and properties. The energy density is influenced by several printing parameters, such as laser power, hatch spacing, scanning speed, etc. In this study, 316L stainless steels samples were fabricated with varying hatch spacing aiming to induce variations in sample microstructure and properties. A combination of techniques including engineering neutron diffraction, neutron computed tomography, and tensile testing, were employed to correlate the structure and macroscopic properties. Porosity was predominantly observed at the bottom of the deposited materials and was effectively reduced by decreased hatch spacing. Correlatively, compressive residual stress was observed at the bottom of the specimens, while internal stress is largely determined by the hatch spacing. The residual stress in general decreases as the hatch spacing decreases. The maximum ultimate tensile strength (UTS) was found to increase from 517.4 to 528.6 MPa with a strain increased from 0.847 to 0.897 as the hatch spacing decreased from 0.45 to 0.42 mm. However, further increase in energy density by reducing the hatch spacing resulted in a significant decrease in UTS (as low as 452 MPa). This work provides new insights from bulk non-destructive techniques into correlating energy density induced residual stress, porosity, and mechanical property variations in directed energy deposition.

316L stainless steel↗
DOE OSTI2022

Application of the ASME Boiler and Pressure Vessel Code in the Design of SRF Cavities at Fermilab

Jacketed Superconducting Radio Frequency (SRF) cavities structurally comprise of an inner niobium vessel surrounded by a liquid helium containment vessels. The pressure of the helium bath and/or its volume might be such that a jacketed SRF cavity shall be considered a system of pressure vessels. Thus, methods described in the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code (BPVC) should be used to analyze the structural soundness of jacketed SRF cavities. This paper will report the use of the set of rules developed at Fermilab for the design of SRF cavities, such as jacketed 1.3 GHz cavities for LCLS-II HE and jacketed Single Spoke Resonator type~2 (SSR2) for PIP-II, to ensure a similar level of safety as prescribed by the ASME BPVC.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

Strain-engineered growth of two-dimensional materials

The application of strain to semiconductors allows for controlled modification of their band structure. This principle is employed for the manufacturing of devices ranging from high-performance transistors to solid-state lasers. Traditionally, strain is typically achieved via growth on lattice-mismatched substrates. For two-dimensional (2D) semiconductors, this is not feasible as they typically do not interact epitaxially with the substrate. Here in this paper, we demonstrate controlled strain engineering of 2D semiconductors during synthesis by utilizing the thermal coefficient of expansion mismatch between the substrate and semiconductor. Using WSe 2 as a model system, we demonstrate stable built-in strains ranging from 1% tensile to 0.2% compressive on substrates with different thermal coefficient of expansion. Consequently, we observe a dramatic modulation of the band structure, manifested by a strain-driven indirect-to-direct bandgap transition and brightening of the dark exciton in bilayer and monolayer WSe 2 , respectively. The growth method developed here should enable flexibility in design of more sophisticated devices based on 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A modular synthetic approach for band-gap engineering of armchair graphene nanoribbons

Despite the great promise of armchair graphene nanoribbons (aGNRs) as high-performance semiconductors, practical band-gap engineering of aGNRs remains an unmet challenge. Given that width and edge structures are the two key factors for modulating band-gaps of aGNRs, a reliable synthetic method that allows control of both factors would be highly desirable. We report a simple modular strategy for efficient preparation of N = 6 aGNR, the narrowest member in the N = 3p (p: natural number) aGNR family, and two unsymmetrically edge-functionalized GNRs that contain benzothiadiazole and benzotriazole moieties. The trend of band-gap transitions among these GNRs parallels those in donor-acceptor alternating conjugated polymers. In addition, post-functionalization of the unsymmetrical heterocyclic edge via C-H borylation permits further band-gap tuning. Therefore, this method opens the door for convenient band-gap engineering of aGNRs through modifying the heteroarenes on the edge.

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

Evaluation of Used Fuel Disposition in Clay-Bearing Rock

The DOE R&D program under the Spent Fuel Waste Science Technology (SFWST) campaign has made key progress in modeling and experimental approaches towards the characterization of chemical and physical phenomena that could impact the long-term safety assessment of nuclear waste disposition in deep clay/shale/argillaceous rock. Interactional collaboration activities such as heater tests, particularly postmortem sample recovery and analysis, have elucidated important information regarding changes in engineered barrier system (EBS) material exposed to years of thermal loads. Chemical and structural analyses of bentonite material from such tests has been key to the characterization of thermal effects affecting clay composition, sorption behavior, and swelling. These are crucial to evaluating the nature and extent of bentonite barrier sacrificial zones in the EBS during the thermal period. Thermal, hydrologic, and chemical data collected from heater tests and laboratory experiments has been used in the development and validation of THMC simulators to model near-field coupled processes affecting engineered and natural barrier materials, particularly during the thermal period. This information leads to the development of simulation approaches (e.g., continuum vs. discrete) to tackle issues related to flow and transport depending on the nature of the host-rock and EBS design concept. This report describes R&D efforts on disposal in argillaceous geologic media through developments of coupled THMC process models, hydrothermal experiments and characterization of clay/metal barrier material interactions, and spent fuel and canister material degradation. Currently, the THM modeling focus is on heater test experiments in argillite rock and gas migration in bentonite as part of international collaboration activities at underground research laboratories (URLs). In addition, field testing at an URL involves probing of fault movement and characterization of fault permeability changes. Analyses of barrier samples (bentonite) from heater tests at URLs provide compositional and structural data to evaluate changes in clay swelling and thermal behavior with distance from the heater surface. Development of a spent fuel degradation model coupled with canister corrosion effects has been centered towards its integration with Generic Disposal System Analysis (GDSA) to describe source term behavior. As in previous milestone deliverables, this report is structured according to various national laboratory contributions describing R&D activities applicable to clay/shale/argillite media.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Epitaxial Design of Complex Nickelates as Electrocatalysts for the Oxygen Evolution Reaction

Abstract The oxygen evolution reaction (OER) is a crucial process in electrochemical water splitting, a promising technology to renewably yield hydrogen gas from water. Designing and developing earth‐abundant, efficient, and stable OER electrocatalysts to replace the most widely used but scarce RuO 2 and IrO 2 are thus of critical interest. Recently, ABO 3 ‐structured perovskite oxides, especially rare‐earth nickelates, are extensively studied for their potential use as OER electrocatalysts. In particular, the epitaxial synthesis of complex oxide thin films allows flexible and precise control over the materials so that their structure–stability–property relationships can be established. Using nickelate thin films as model systems, this review illustrates how epitaxial design allows researchers to test different hypotheses and proposed descriptors, as well as formulate new design principles. Following a brief introduction to the background of OER mechanisms, proposed activity descriptors, and synthesis methods, various epitaxial design strategies are surveyed including strain tuning, composition control, surface termination/orientation selection, defect engineering, and interface design. These have led to precise control over the atomic structures and electronic properties of nickelates which in turn determine their electrochemical performance. Finally, the remaining challenges and perspectives toward a deeper understanding and use of complex oxides as OER catalysts are discussed.

Choi, Min‐Ju↗
DOE OSTI2021

Uniaxial Néel vector control in perovskite oxide thin films by anisotropic strain engineering

Antiferromagnetic (AF) thin films typically exhibit a multidomain state, and control of the AF Néel vector is challenging, as AF materials are robust to magnetic perturbations. In this paper, uniaxial Néel vector control is demonstrated by relying on anisotropic strain engineering of epitaxial thin films of the prototypical AF material LaFeO 3 (LFO). Orthorhombic (011)- and (101)-oriented DyScO 3 , GdScO 3 , and NdGaO 3 substrates are used to engineer different anisotropic in-plane strain states. The anisotropic in-plane strain stabilizes structurally monodomain monoclinic LFO thin films. The uniaxial Néel vector is found along the tensile strained b axis, contrary to bulk LFO having the Néel vector along the shorter a axis, and no magnetic domains are found. Hence, anisotropic strain engineering is a viable tool for designing unique functional responses, further enabling AF materials for mesoscopic device technology.

36 MATERIALS SCIENCE↗