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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Density functional analysis of fluorite-structured (Ce, Zr)O 2 /CeO 2 interfaces [Density functional analysis of fluorite-structured (Ce, Zr)O 2 /CeO 2 interfaces: Implications for catalysis and energy applications]

The structures and properties of Ce 1–x Zr x O 2 (x = 0–1) solid solutions, selected Ce 1–x Zr x O 2 surfaces, and Ce 1–x Zr x O 2 /CeO 2 interfaces were computed within the framework of density functional theory corrected for strong electron correlation (DFT+ U ). The calculated Debye temperature increases steadily with Zr content in (Ce, Zr)O 2 phases, indicating a significant rise in microhardness from CeO 2 to ZrO 2 , without appreciable loss in ductility as the interfacial stoichiometry changes. Surface energy calculations for the low-index CeO 2 (111) and (110) surfaces show limited sensitivity to strong 4f-electron correlation. The fracture energy of Ce 1–x Zr x O 2 (111)/CeO 2 (111) increases markedly with Zr content, with a significant decrease in energy for thicker Ce 1–x Zr x O 2 films. These findings suggest the crucial role of Zr acting as a binder at the Ce 1–x Zr x O 2 /CeO 2 interfaces, due to the more covalent character of Zr–O bonds compared to Ce–O. Finally, the impact of surface relaxation upon interface cracking was assessed and found to reach a maximum for Ce 0.25 Zr 0.75 O 2 /CeO 2 interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Heterogeneous Nucleation and Growth of Barium Sulfate at Organic–Water Interfaces: Interplay between Surface Hydrophobicity and Ba 2+ Adsorption

Barium sulfate (BaSO4) is a common scale-forming mineral in natural and engineered systems, yet the rates and mechanisms of heterogeneous BaSO4 nucleation are not understood. To address these, we created idealized interfaces on which to study heterogeneous nucleation rates and mechanisms, which also are good models for organic–water interfaces: self-assembled thin films terminated with different functional groups (i.e., -COOH, -SH, or mixed -SH & COOH) coated on glass slides. BaSO4 precipitation on coatings from Barite-supersaturated solutions (saturation index, SI, = 1.1) was investigated using grazing-incidence small-angle X-ray scattering. After reaction for 1 h, a little amount of BaSO4 formed on hydrophilic bare and -COOH coated glasses. Meanwhile, BaSO4 nucleation was significantly promoted on hydrophobic -SH and mixed -SH & COOH coatings. This is because substrate hydrophobicity likely affected the interfacial energy and hence thermodynamic favorability of heterogeneous nucleation. The heterogeneous BaSO4 nucleation and growth kinetics were found to be affected by the amount of Ba2+ adsorption onto the substrate and incipient BaSO4 nuclei. The importance of Ba2+ adsorption was further corroborated by the finding that precipitation rate increased under [Ba2+]/[SO42–] concentration ratios >1. These observations suggest that thermodynamic favorability for nucleation is governed by substrate–water interfacial energy, while given favorable thermodynamics, the rate is governed by ion attachment to substrates and incipient nuclei.

barite↗
DOE OSTI2017

Modelling heterogeneous interfaces for solar water splitting

The generation of hydrogen from water and sunlight offers a promising approach for producing scalable and sustainable carbon-free energy. The key of a successful solar-to-fuel technology is the design of efficient, long-lasting and low-cost photoelectrochemicalcells (PECs), which are responsible for absorbing sunlight and driving water splitting reactions. To this end, a detailed understanding and control of heterogeneous interfaces between photoabsorbers, electrolytes and catalysts present in PECs is essential. This paper reviews recent progress and open challenges in predicting physicochemical properties of heterogeneous interfaces for solar water splitting applications using first-principles-based approaches, and highlights the key role of these calculations in interpreting increasingly complex experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2014

History-dependent ion transport through conical nanopipettes and the implications in energy conversion dynamics at nanoscale interfaces

The dynamics of ion transport at nanostructured substrate–solution interfaces play vital roles in high-density energy conversion, stochastic chemical sensing and biosensing, membrane separation, nanofluidics and fundamental nanoelectrochemistry. Advancements in these applications require a fundamental understanding of ion transport at nanoscale interfaces. The understanding of the dynamic or transient transport, and the key physical process involved, is limited, which contrasts sharply with widely studied steady-state ion transport features at atomic and nanometer scale interfaces. Here we report striking time-dependent ion transport characteristics at nanoscale interfaces in current–potential (I–V) measurements and theoretical analyses. First, a unique non-zero I–V cross-point and pinched I–V curves are established as signatures to characterize the dynamics of ion transport through individual conical nanopipettes. Moreoever, ion transport against a concentration gradient is regulated by applied and surface electrical fields. The concept of ion pumping or separation is demonstrated via the selective ion transport against concentration gradients through individual nanopipettes. Third, this dynamic ion transport process under a predefined salinity gradient is discussed in the context of nanoscale energy conversion in supercapacitor type charging–discharging, as well as chemical and electrical energy conversion. Our analysis of the emerging current–potential features establishes the urgently needed physical foundation for energy conversion employing ordered nanostructures. The elucidated mechanism and established methodology can be generalized into broadly-defined nanoporous materials and devices for improved energy, separation and sensing applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Lithium diffusion at Si-C interfaces in silicon-graphene composites

Models of intercalated Li and its diffusion in Si-Graphene interfaces are investigated using density functional theory. Results suggest that the presence of interfaces alters the energetics of Li binding and diffusion significantly compared to bare Si or Graphene surfaces. Our results show that cavities along reconstructed Si surface provide diffusion paths for Li. Diffusion barriers calculated along these cavities are significantly lower than penetration barriers to bulk Si. Interaction with Si surface results in graphene defects, creating Li diffusion paths that are confined along the cavities but have still lower barrier than in bulk Si.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Effects of nitrogen on the interface density of states distribution in 4H-SiC metal oxide semiconductor field effect transistors: Super-hyperfine interactions and near interface silicon vacancy energy levels

The performance of silicon carbide (SiC)-based metal-oxide-semiconductor field-effect transistors (MOSFETs) is greatly enhanced by a post-oxidation anneal in NO. These anneals greatly improve effective channel mobilities and substantially decrease interface trap densities. In this work, we investigate the effect of NO anneals on the interface density of states through density functional theory (DFT) calculations and electrically detected magnetic resonance (EDMR) measurements. EDMR measurements on 4H-silicon carbide (4H-SiC) MOSFETs indicate that NO annealing substantially reduces the density of near interface SiC silicon vacancy centers: it results in a 30-fold reduction in the EDMR amplitude. The anneal also alters post-NO anneal resonance line shapes significantly. EDMR measurements exclusively sensitive to interface traps with near midgap energy levels have line shapes relatively unaffected by NO anneals, whereas the measurements sensitive to defects with energy levels more broadly distributed in the 4H-SiC bandgap are significantly altered by the anneals. Using DFT, we show that the observed change in EDMR linewidth and the correlation with energy levels can be explained by nitrogen atoms introduced by the NO annealing substituting into nearby carbon sites of silicon vacancy defects.

42 ENGINEERING↗
DOE OSTI2024

Heterostructural interface engineering for ultrawide-gap nitrides from first principles: Ta C / Al N and Ta C / Ga N rocksalt-wurtzite interfaces

Epitaxial lattice matching is an important condition for the formation of coherent interfaces with low defect densities. However, lattice-matched substrates with the same crystal structure as the active layer are often not available, suggesting opportunities for utilizing heterostructural interfaces. For example, at high Al contents that are interesting for ultrawide-gap applications in power electronics, Al x ⁢Ga 1-x ⁢N semiconductor alloys in the (0001) orientation of the wurtzite (wz) structure become lattice-matched to (111)-oriented rocksalt (rs) Ta⁢C substrates. To predict the expected interface atomic structures under different synthesis conditions, we perform high-throughput density-functional-theory calculations, using an algorithm for systematic sampling of the possible stacking sequences of the atomic layers on the in-plane hexagonal lattice. The approach considers octahedral, tetrahedral, and prismatic coordination motifs, and is generally applicable for the modeling of commensurate rs/wz heterostructural interfaces. Our results provide guidance for synthesis control of substrate-film bonding and the polarity of ultrawide-gap Al x⁢ Ga 1-x⁢ N alloys on Ta⁢C substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Engineered unique elastic modes at a BaTiO 3 /2x1-Ge(001) interface

Here, the strong interaction at an interface between a substrate and thin film leads to epitaxy and provides a means of inducing structural changes in the epitaxial film. These induced material phases often exhibit technologically relevant electronic, magnetic, and functional properties. The 2×1 surface of a Ge(001) substrate applies a unique type of epitaxial constraint on thin films of the perovskite oxide BaTiO 3 where a change in bonding and symmetry at the interface leads to a non-bulk-like crystal structure of the BaTiO 3 . While the complex crystal structure is predicted using first-principles theory, it is further shown that the details of the structure are a consequence of hidden phases found in the bulk elastic response of the BaTiO 3 induced by the symmetry of forces exerted by the germanium substrate.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2018

Xi-cam : a versatile interface for data visualization and analysis

Xi-cam is an extensible platform for data management, analysis and visualization. Xi-cam aims to provide a flexible and extensible approach to synchrotron data treatment as a solution to rising demands for high-volume/high-throughput processing pipelines. The core of Xi-cam is an extensible plugin-based graphical user interface platform which provides users with an interactive interface to processing algorithms. Plugins are available for SAXS/WAXS/GISAXS/GIWAXS, tomography and NEXAFS data. With Xi-cam 's `advanced' mode, data processing steps are designed as a graph-based workflow, which can be executed live, locally or remotely. Remote execution utilizes high-performance computing or de-localized resources, allowing for the effective reduction of high-throughput data. Xi-cam 's plugin-based architecture targets cross-facility and cross-technique collaborative development, in support of multi-modal analysis. Xi-cam is open-source and cross-platform, and available for download on GitHub.

Pandolfi, Ronald J. (ORCID:0000000308248548)↗
DOE OSTI2018

The SENSEI Generic In Situ Interface

The SENSEI generic in situ interface is an API that promotes code portability and reusability. From the simulation view, a developer can instrument their code with the SENSEI API and then make make use of any number of in situ infrastructures. From the method view, a developer can write an in situ method using the SENSEI API, then expect it to run in any number of in situ infrastructures, or be invoked directly from a simulation code, with little or no modification. This paper presents the design principles underlying the SENSEI generic interface, along with some simplified coding examples.

Ayachit, Utkarsh↗
DOE OSTI2020

Feasibility Analysis of Converter-Interfaced Combined Heat and Power System

As a promising new design concept, the converter-interfaced combined heat and power (CHP) system is coupled to the bulk grid through a rectifier and a grid-ready tied inverter. Compared to the traditional directly-coupled CHP system, it removes the requirement for oversizing the CHP generator, limits the short-circuit contribution of the generator and simplifies the grid integration process of CHP system. This paper evaluates the economic benefits of this concept by calculating the annualized Return-on-Investment (ROI) and comparing it to the directly-coupled system. The economic analysis includes timeseries simulations to compute energy transactions with the bulk grid as well as sizing the equipment to calculate the capital and operational costs. Obtained results indicate that in majority of user cases evaluated, the converter-interfaced CHP systems can provide better ROI than directly-coupled systems. Given the additional technical benefits provided by inverter-based distributed energy resources (DERs), the proposed concept is proved to be technically viable and economically feasible.

03 NATURAL GAS↗
DOE OSTI2020

Optimal Power Hardware-in-the-Loop Interfacing: Applying Modern Control For Design and Verification of High-Accuracy Interfaces

Here, we develop a novel approach to designing power hardware-in-the-loop (PHIL) simulation interfaces that maximizes simulation bandwidth and accuracy by leveraging a modern control framework that explicitly considers objectives on accuracy and can automatically synthesize an optimal controller that meets these objectives while stabilizing the closed-loop system. The method developed improves upon common approaches to PHIL interface design that typically involve multiple design steps for manual compensation and stabilization design that can result in interfaces that are stable but have suboptimal bandwidth and accuracy. The approach developed is general and can be applied to most PHIL system configurations. The modeling framework allows for the inclusion of scaling factors and hardware-under-test current injection models that are common to practical PHIL simulations and have significant impacts on stability. We also present practical methods and metrics for verifying the absolute accuracy of PHIL simulation results without relying on relative comparisons to potentially inaccurate models or previous simulation results. We demonstrate the accuracy evaluation method and show the improved performance achievable when using the optimal PHIL interface design approach in an experimental case study involving a 100-kVA battery inverter.

42 ENGINEERING↗
DOE OSTI2022

Infusible thermoplastic resin based sandwich structures for wind blade applications and the influence of scrim on facesheet to core interface debonding

Infusible thermoplastic Elium® family of resins from Arkema have garnered much attention in recent years as a possible replacement for thermoset resins in laminate and sandwich composite manufacturing for wind blade applications due to its ease of recyclability and the ability to utilize existing manufacturing processes without imposing complicated variations. However, physical and mechanical properties of the proposed Elium® based thermoplastic composites must be comparable to existing epoxy (thermoset) based composites using manufacturing processes relevant for large wind turbine blades. A 13-meter-long demonstration blade was manufactured for that purpose and sandwich samples were obtained from that project for a detailed study. This paper details three-point flexural properties of unidirectional E-glass fiber reinforced acrylic and epoxy based sandwich panels with identical balsa wood core materials. In addition, to evaluate the relative merit considering debond failure mode, the interfacial critical strain energy release rate, predominantly in mode-1, was compared via single cantilever beam testing. In sandwich composites constructed with balsa wood core material, resin uptake by the balsa core is traditionally impeded via the insertion of a scrim material at the facesheet to core interface. Results revealed that inclusion of scrim mesh layer at the facesheet to core interface reduced flexural properties and strain energy release rates in panels infused with acrylic resin but did not significantly reduce these properties in epoxy infused facesheets.

Engineering↗
DOE OSTI2016

Numerical investigation of electromagnetic pulse welded interfaces between dissimilar metals

The quality of an electromagnetic pulse weld is strongly affected by a variety of interacting physical phenomena including large plastic deformation, materials mixing, localised heating and rapid cooling, and possible localised melting and interfacial cracks and void. In the present study, a thermomechanically coupled dynamic model has been developed to quantitatively resolve the high speed impact joining interface characteristics as well as the process induced interface temperature evolution, defect formation and possible microstructural composition variations. Reasonably good agreement has been obtained between the predicted results and the experimental measurements in terms of interfacial morphology characteristics. The modelling framework is expected to provide further understanding of the hierarchical interfacial features of the non-equilibrium material joining process and the weld formation mechanisms.

Xu, W.↗
NASA NTRS1980

Study of GaAs-oxide interface by transient capacitance spectroscopy - Discrete energy interface states

Interface states and bulk GaAs energy levels were simultaneously investigated in GaAs MOS structures prepared by anodic oxidation. These two types of energy levels were successfully distinguished by carrying out a comparative analysis of deep level transient capacitance spectra of the MOS structures and MS structures prepared on the same samples of epitaxially grown GaAs. The identification and study of the interface states and bulk levels was also performed by investigating the transient capacitance spectra as a function of the filling pulse magnitude. It was found that in the GaAs-anodic oxide interface there are states present with a discrete energy rather than with a continuous energy distribution. The value of the capture cross section of the interface states was found to be 10 to the 14th to 10 to the 15th/sq cm, which is more accurate than the extremely large values of 10 to the -8th to 10 to the -9th/sq cm reported on the basis of conductance measurements.

Kamieniecki, E.↗