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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 OSTI2023

Lighting up hot stuff

Plasmonic heating by nanoparticles has been used to promote a range of chemical reactions. Now, thermoplasmonic activation has been applied to latent ruthenium catalysts, enabling olefin metathesis initiated by visible and infrared light. Additionally, the desire to harness light to drive chemical transformations has surely existed as long as the study of chemistry itself. In the earliest documented applications, light was used simply as a heat source — for example, in the distillation of liquids. Since that time, our knowledge of how light and matter interact has increased exponentially, with greater mechanistic and molecular understanding enabling modern photochemists to design molecules with a myriad of finely tuned optical properties for catalysis, biochemistry, optoelectronics and more. Nonetheless, the design and optimization of molecules to achieve specific optical properties is still challenging, and for some applications, a return to the ‘simplest’ transformation — that of light to heat — can offer a more efficient approach to achieve light-mediated chemical reactions. Now, writing in Nature Chemistry, Yossi Weizmann and colleagues describe a strategy for organic and polymer synthesis driven by the conversion of light to heat.

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

Crystal structure and high temperature transport properties of Yb-filled p-type skutterudites Yb{sub x}Co{sub 2.5}Fe{sub 1.5}Sb{sub 12}

Partially Yb-filled Fe substituted polycrystalline p-type skutterudites with nominal compositions Yb{sub x}Co{sub 2.5}Fe{sub 1.5}Sb{sub 12}, with varying filler concentrations x, were synthesized by reacting the constituent elements and subsequent solid state annealing, followed by densification by hot-pressing. The compositions and filling fractions were confirmed with a combination of Rietveld refinement and elemental analysis. Their thermoelectric properties were evaluated from 300 to 800 K. The Seebeck coefficients for the specimens increase with increasing temperature and plateau at around 750 K. The thermal conductivity decreases with increasing Yb filling fraction, and bipolar conduction becomes evident and increases at elevated temperatures. A maximum ZT value of 0.8 was obtained at 750 K for Yb{sub 0.47}Co{sub 2.6}Fe{sub 1.4}Sb{sub 12}. The thermoelectric properties and potential for further optimization are discussed in light of our results. - Graphical abstract: Display Omitted - Highlights: • Yb-filled Fe-substituted p-type CoSb{sub 3} skutterudites, Yb{sub x}Co{sub 2.5}Fe{sub 1.5}Sb{sub 12}, were structurally and physically characterized. • Both filling fraction and Co-to-Fe ratio affect the transport properties. • High ZT was obtained for the composition with ∼50% Yb filling and a slightly lower than nominal Fe content.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Enhanced photocatalytic degradation of methylene blue: Preparation of TiO{sub 2}/reduced graphene oxide nanocomposites by direct sol-gel and hydrothermal methods

Highlights: • TiO{sub 2}-RGO nanocomposites presented, in all the cases studied, improved photocatalytic properties compared to bare TiO{sub 2}. • An optimal composition, in terms of TiO{sub 2}/RGO ratio was found in both series nanocomposites. • Nanocomposites of sol-gel method presented improved textural properties than those of hydrothermal method. • Optimization in the preparation, needed to obtain materials with finer properties for effective application in environmental. - Abstract: In this study, two different preparation methods of titanium dioxide nanoparticles/reduced graphene oxide nanocomposites were investigated using direct sol-gel method followed by hydrothermal treatment or simple hydrothermal route. A different amount of graphene (1- 20%) was mixed with TiO{sub 2} for both series of samples in order to improve the photocatalytic activity. The influence of the preparation method on the physico-chemical properties was established by different characterization methods and the photocatalytic degradation of methylene blue (MB) under UV light irradiation was used as test reaction. The highest photocatalytic activity was observed for the nanocomposites containing 10 wt% of graphene. The elimination of MB can reach 93% and 82% for the nanocomposites with 10 wt% graphene prepared by the sol-gel and hydrothermal methods, respectively. These photocatalysts are promising for practical application in nanotechnology.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Strain-engineered optoelectronic properties of 2D transition metal dichalcogenide lateral heterostructures

Compared with their bulk counterparts, 2D materials can sustain much higher elastic strain at which optical quantities such as bandgaps and absorption spectra governing optoelectronic device performance can be modified with relative ease. Using first-principles density functional theory and quasiparticle GW calculations, we demonstrate how uniaxial tensile strain can be utilized to optimize the electronic and optical properties of transition metal dichalcogenide lateral (in-plane) heterostructures such as MoX 2 /WX 2 (X = S, Se, Te). We find that these lateral-type heterostructures may facilitate efficient electron–hole separation for light detection/harvesting and preserve their type II characteristic up to 12% of uniaxial strain. Based on the strain-dependent bandgap and band offset, we show that uniaxial tensile strain can significantly increase the power conversion efficiency of these lateral heterostructures. Our results suggest that these strain-engineered lateral heterostructures are promising for optimizing optoelectronic device performance by selectively tuning the energetics of the bandgap.

2D materials↗
DOE OSTI2023

Optimizing chemistry for designing oxidation resistant FeCrAl alloys

Abstract Traditionally, FeCrAl alloys played an important role in high-temperature applications due to their ability to form a passive Al oxide film at temperatures above ~ 800 °C. Recently, FeCrAl alloys became of interest for the application of accident tolerant nuclear fuel cladding. This study covers work done at GE Research for better understanding the role of Al, Cr, and Mo in oxidation kinetics and thermodynamics. Several models and commercial prototype alloys have been tested in hydrothermal corrosion autoclave loops, at low temperature steam exposure (~ 400 °C), high temperature steam exposure (~ 1000 °C or higher), and high temperature air exposures. The results provide insights on how chromium and aluminum play a significant role in both high temperature and low temperature oxidation of FeCrAl. Additionally, machine learning tools are used to gain further insights on both predicting future optimized chemistries for balancing the properties of hydrothermal corrosion, low and high temperature steam oxidation, and thermal aging (which is exacerbated due to radiation in a nuclear reactor environment). GE plans to use this framework to further optimize the FeCrAl alloy system for use in nuclear reactor environments. Graphical abstract

Roy, Indranil (ORCID:0000000336124323)↗
DOE OSTI2025

Quantum annealing-assisted lattice optimization

High Entropy Alloys (HEAs) have drawn great interest due to their exceptional properties compared to conventional materials. The configuration of HEA system is considered a key to their superior properties, but exhausting all possible configurations of atom coordinates and species to find the ground energy state is extremely challenging. In this work, we proposed a quantum annealing-assisted lattice optimization (QALO) algorithm, which is an active learning framework that integrates the Field-aware Factorization Machine (FFM) as the surrogate model for lattice energy prediction, Quantum Annealing (QA) as an optimizer and Machine Learning Potential (MLP) for ground truth energy calculation. By applying our algorithm to the NbMoTaW alloy, we reproduced the Nb depletion and W enrichment observed in bulk HEA. We found our optimized HEAs to have superior mechanical properties compared to the randomly generated alloy configurations. Our algorithm highlights the potential of quantum computing in materials design and discovery, laying a foundation for further exploring and optimizing structure-property relationships.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Toward a tunable fabrication of multifunctional iron-aluminum spinels via solution combustion synthesis: The effects of fuel, heating mode, and Fe:Al precursor ratio

The solid solutions of iron and aluminum spinels (hercynite, maghemite, magnetite, and γ-alumina) are promising materials for emerging technologies such as solar thermochemical fuel production and clean dehydrogenation of fossil fuels. Solution combustion synthesis (SCS) is an attractive technique for the fabrication of these materials as it has been used for synthesis of many nanoscale oxides. However, the design space of SCS is large with many synthesis parameters affecting the properties of the combustion products. To optimize the SCS of these materials, it is important to determine which parameters yield the best properties. In the present work, FeAlO x nanocomposites were obtained by SCS using iron nitrate and aluminum nitrate as precursors and oxidizers. Two fuels (citric acid and glycine), three Fe:Al molar ratios (1:2, 1:1, and 2:1) in the precursors, and three heating modes (hotplate, muffle furnace, and microwave oven) were compared. The products were characterized by X-ray diffraction analysis, scanning electron microscopy, Brunauer-Emmett-Teller surface area analysis, and laser diffraction particle size analysis. The fuel used had the largest impact on the combustion behavior and hence the material properties. The high combustion temperature of glycine allowed for the formation of an FeAl 2 O 4 /Fe 3 O 4 solid solution, while the lower-temperature combustion of citric acid yielded Al-substituted γ-Fe 2 O 3 with high amorphous content. With citric acid, the specific surface area as high as 200 m 2 /g was achieved. The effect of Fe:Al precursor ratio was clearly seen in variations of the lattice parameter, which demonstrated the ability to tune the phase composition. The heating mode had minor effects on material properties, but some differences were observed. As a result, all products obtained by SCS in a microwave oven had low specific surface areas compared to those obtained with a hotplate and a muffle furnace.

Alumina↗
DOE OSTI2026

Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations

Understanding the anharmonic phonon properties of crystal compounds—such as phonon lifetimes and thermal conductivities—is essential for investigating and optimizing their thermal transport behaviors. These properties also impact optical, electronic, and magnetic characteristics through interactions between phonons and other quasiparticles and fields. In this study, we develop an automated first-principles workflow to calculate anharmonic phonon properties and build a comprehensive database encompassing more than 6500 inorganic compounds. Utilizing this dataset, we train a graph neural network model to predict thermal conductivity values and spectra from structural parameters, demonstrating a scaling law in which prediction accuracy improves with increasing training data size. High-throughput screening with the model enables the identification of materials exhibiting extreme thermal conductivities—both high and low. The resulting database offers valuable insights into the anharmonic behavior of phonons, thereby accelerating the design and development of advanced functional materials.

Ohnishi, Masato [University of Tokyo (Japan); Inst↗
DOE OSTI2016

An optimal thermal evaporation synthesis of c-axis oriented ZnO nanowires with excellent UV sensing and emission characteristics

Highlights: • c-Axis alignment of ZnO nanowires was optimized using self-seeding thermal evaporation method. • Influence of purified air on the morphology and optoelectronic properties were studied. • Nanowires grown under optimal conditions exhibit strong UV emission peak in PL spectrum. • Optimized growth condition establish nanowires of excellent UV sensing characteristics - Abstract: Well-aligned (c-axis oriented) ZnO nanowire arrays were successfully synthesized on Si (1 0 0) substrates through an optimized self-seeding thermal evaporation method. An open-ended chemical vapor deposition (CVD) setup was used in the experiment, with argon and purified air as reaction gases. Epitaxial growth of c-axis oriented ZnO nanowires was observed for 5 sccm flow rate of purified air, whereas Zn/Zn suboxide layers and multiple polycrystalline layers of ZnO were obtained for absence and excess of purified air, respectively. Ultraviolet (UV) sensing and emission properties of the as-grown ZnO nanostructures were investigated through the current–voltage (I–V) characteristics of the nanowires under UV (λ = 365 nm) illumination of 8 mW/cm{sup 2} and using photoluminescence spectra. Nanowires grown under optimum flow of air emitted four times higher intensity of 380 nm UV light as well as exhibited 34 times higher UV radiation sensitivity compared to that of other nanostructures synthesized in this study.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Non‐Linear Optical Properties of the ( RE ) 3 CuGeS 7 Family of Compounds

Abstract Non‐linear optical materials must possess a balanced combination of laser‐induced damage threshold (LDT) and second‐harmonic generation (SHG) and be phase matchable. In our previous work, chiral and polar La 3 CuGeS 7 was identified as a promising non‐linear optical material. Herein, we report the optimization of non‐linear optical properties through replacement of La with smaller lanthanides. It is determined that Gd 3 CuGeS 7 exhibits the best combination of SHG (1.6× AgGaS 2 at 88–105 μm particle size) and LDT (3× AgGaS 2 , 89 MW/cm 2 ) and is phase matchable. Based on changes in metal‐sulfur bond lengths and angles, we further propose structural optimization through solid‐solution formation and doping.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy

Ferritic-martensitic steels, such as T91, are candidate materials for high-temperature applications, including superheaters, heat exchangers, and advanced nuclear reactors. Considering these alloys’ wide applications, an atomistic understanding of the underlying mechanisms responsible for their excellent mechano-chemical properties is crucial. Here, we developed a modified embedded-atom method (MEAM) potential for the Fe-Cr-Si-Mo quaternary alloy system—i.e., four major elements of T91—using a multi-objective optimization approach to fit thermomechanical properties reported using density functional theory (DFT) calculations and experimental measurements. Elastic constants calculated using the proposed potential for binary interactions agreed well with ab initio calculations. Furthermore, the computed thermal expansion and self-diffusion coefficients employing this potential are in good agreement with other studies. This potential will offer insightful atomistic knowledge to design alloys for use in harsh environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Optimization of Micro Metal Injection Molding By Using Grey Relational Grade

Micro metal injection molding ({mu}MIM) which is a variant of MIM process is a promising method towards near net-shape of metallic micro components of complex geometry. In this paper, {mu}MIM is applied to produce 316L stainless steel micro components. Due to highly stringent characteristic of {mu}MIM properties, the study has been emphasized on optimization of process parameter where Taguchi method associated with Grey Relational Analysis (GRA) will be implemented as it represents novel approach towards investigation of multiple performance characteristics. Basic idea of GRA is to find a grey relational grade (GRG) which can be used for the optimization conversion from multi objectives case which are density and strength to a single objective case. After considering the form 'the larger the better', results show that the injection time(D) is the most significant followed by injection pressure(A), holding time(E), mold temperature(C) and injection temperature(B). Analysis of variance (ANOVA) is also employed to strengthen the significant of each parameter involved in this study.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Explicit Backscattering Coefficient for Ultrasonic Wave Propagating in Hexagonal Polycrystals with Fiber Texture

Hexagonal polycrystalline materials such as titanium, zirconium and magnesium are common in engineering structures like car bodies and airplane engines. These components are usually specially designed in microstructure level to guarantee desired mechanical properties, so microstructure characterization is of great importance to the optimization of manufacturing processes. Compared with traditional destructive characterization methods like scanning electron microscopy (SEM), the ultrasonic approach is nondestructive and cost-effective. Although some progress has been made in ultrasonic microstructure characterization of polycrystal aggregates of hexagonal grains, some factors like macro texture and grain size distribution associated with realistic microstructures were not accounted for yet. Targeting one common texture component for hexagonal polycrystalline materials, {0001} basal fiber texture, this paper derived the explicit backscattering coefficient for aggregates of ellipsoidal grains through one texture parameter and obtained an analytical backscattering coefficient for microstructures with various grain size distributions. In this study, the basal fiber texture was quantified by the 1D Gaussian orientation distribution function (ODF), which merely includes one texture parameter, and its relationship with generalized spherical harmonics ODF was also addressed. Moreover, explicit expressions for effective elastic moduli and elastic constant covariances were derived. Furthermore, some computational examples were given to demonstrate the impacts of texture, frequency, grain geometry and grain size distribution on backscattering behavior. The theoretical results in this study will greatly benefit the later ultrasonic microstructure characterization of hexagonal polycrystalline materials.

42 ENGINEERING↗
DOE OSTI2010

THE UNAM-KIAS CATALOG OF ISOLATED GALAXIES

A new catalog of isolated galaxies from the Sloan Digital Sky Survey Data Release 5 (SDSS DR5) is presented. A total of 1520 isolated galaxies were found in 1.4 sr of sky. The selection criteria in this UNAM-KIAS catalog are a variation on the criteria developed by Karachentseva, including full redshift information. Through an image processing pipeline that takes advantage of the high-resolution ({approx}0.''4 pixel{sup -1}) and high dynamic range of the SDSS images, a uniform g-band morphological classification for all these galaxies is presented. We identify 80% (Sa-Sm) spirals (50% later than Sbc types) on one hand, and a scarce population of early-type E (6.5%) and S0 (8%) galaxies amounting to 14.5% on the other hand. This magnitude-limited catalog is {approx}80% complete at 16.5, 15.6, 15.2, 14.6, and 14.4 mag in the ugriz bands, respectively. Some representative physical properties including SDSS magnitudes and color distributions, color-color diagrams, absolute magnitude-color, and concentration-color diagrams as a function of morphological type are presented. The UNAM-KIAS Morphological Atlas is also released along with this paper. For each galaxy of a type later than Sa, a mosaic is presented that includes (1) a g-band logarithmic image, (2) a g-band filtered-enhanced image where a Gaussian kernel of various sizes was applied, and (3) a red giant branch color image from the SDSS database. For E/S0/Sa galaxies, in addition to the images in (1), (2), and (3), plots of r-band surface brightness and geometric profiles (ellipticity {epsilon}, position angle PA, and A{sub 4}/B{sub 4} coefficients of the Fourier series expansions of deviations of a pure ellipse) are provided. The size of the sample, the redshift completeness, the availability of high-quality multicolor photometric data and detailed morphological and spectroscopic information make the UNAM-KIAS catalog of isolated galaxies a suitable sample to address important issues such as (1) comparative studies of environmental effects, (2) constraining the currently competing scenarios of galaxy formation and evolution, (3) the nature and evolution of elliptical and spiral galaxies in the field, (4) the spectral properties of a statistically significant number of isolated galaxies and their evolution as a function of redshift, and (5) the fraction of active galactic nuclei in isolated environments, among other important topics. The optimization and estimation of new structural parameters as well as important information to complement existing ones in other wavelengths is being carried out.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Optimization of the CVD parameters for ZnO nanorods growth: Its photoluminescence and field emission properties

Highlights: • Home-made CVD reactor fabricated and successfully used for growing ZnO nanorods. • Growth of nanostructures depends on several CVD process parameters. • CVD parameters, flow rate of carrier gas, substrate temperature, Au catalyst droplet size, growth time duration, etc. optimized. • The mechanism of crystal growth understood by studying FESEM/TEM/XRD. • Photoluminescence and Field emission studies done for defects and applications. - Abstract: Vertically aligned single crystalline ZnO nanorods arrays were grown on a silicon substrate in a CVD reactor using Au as a catalyst. The CVD parameters such as substrate temperature, catalyst layer thickness/morphology and reaction time play a crucial role in the synthesis of nanostructures by the vapor-liquid-solid process. By optimizing these various CVD parameters, highly controlled guided growth of ZnO nanorods was achieved. The structural and morphological properties of resultant ZnO nanorods were studied by means of X-ray diffraction, high-resolution transmission electron microscopy, selected area electron diffraction and field emission scanning electron microscopy. The photoluminescence spectroscopy was also done to investigate the defects in grown ZnO nanorods. The field emission results of nanorods array indicated that the properties of the field emission follow Fowler–Nordheim law. The nanorods (grown for 20 min) are vertically aligned on the substrate surface without entanglements and with good crystal quality as well which is very important for several applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Low temperature dielectric and impedance studies on magnetoelectric Pb(Fe{sub 0.5}Nb{sub 0.5})O{sub 3} ceramic

The structural, microstructural, low temperature dielectric and impedance properties of Pb(Fe{sub 0.5}Nb{sub 0.5})O{sub 3} (PFN) ceramic prepared by single step solid-state reaction method have been investigated. Processing parameters such as calcination, sintering temperature and sintering durations were optimized to get better dielectric properties. It was found that the above ceramics sintered at 1050 °C for 4 hr exhibited single phase, maximum density and uniform microstructure. X-ray diffraction (XRD) and neutron diffraction (ND) reveals that the system exhibit single phase without any kind of secondary phases at room temperature (RT) with monoclinic crystal structure (Cm). Surface morphology of the compounds was studied by Scanning electron microscope (SEM). Impedance spectroscopy is used to study the electrical behaviour of PFN in the frequency range from 100Hz to 1MHz and in the temperature range from 120 to 293 K. The frequency-dependent electrical data are analyzed by impedance formalisms. The complex impedance shows the relaxation (conduction) mechanism in the sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Significance and complications of drilling fluid rheology in geothermal drilling: A review

The harsh downhole conditions of high pressure and high temperature (HPHT) encountered in geothermal wells make the drilling operation challenging. Drilling in such environments requires a special drilling mud formulation with high thermal stability and good rheological properties to fulfill the drilling fluid functions. Therefore, great efforts should be put into selecting the suitable drilling fluid, optimize and monitor the drilling fluid properties throughout drilling operations, and predicting its performance under downhole conditions. Rheological properties significantly impact many drilling parameters such as hole cleaning, fluid and wellbore stability, wellbore hydraulics, torque and drag, and other drilling issues. This paper discusses water-based drilling fluids' flow behavior under HPHT conditions and highlights the significance of fluid rheology in geothermal drilling. The common challenges and complications related to fluid rheology encountered in geothermal drilling are addressed in this paper, such as hole cleaning, wellbore hydraulics, and drilling fluid stability. This article also reviews the recent advances in drilling mud systems, rheology enhancement, and rheological properties measurements at surface and subsurface conditions. Furthermore, the rheology models of drilling fluid at elevated temperatures are reviewed to fully understand their flow behavior and establish a method for drilling engineers to optimize fluid formulations for geothermal drilling.

58 GEOSCIENCES↗
DOE OSTI2013

Scalability Analysis of Gleipnir: A Memory Tracing and Profiling Tool, on Titan

Application performance is hindered by a variety of factors but most notably driven by the well know CPU-memory speed gap (also known as the memory wall). Understanding application s memory behavior is key if we are trying to optimize performance. Understanding application performance properties is facilitated with various performance profiling tools. The scope of profiling tools varies in complexity, ease of deployment, profiling performance, and the detail of profiled information. Specifically, using profiling tools for performance analysis is a common task when optimizing and understanding scientific applications on complex and large scale systems such as Cray s XK7. This paper describes the performance characteristics of using Gleipnir, a memory tracing tool, on the Titan Cray XK7 system when instrumenting large applications such as the Community Earth System Model. Gleipnir is a memory tracing tool built as a plug-in tool for the Valgrind instrumentation framework. The goal of Gleipnir is to provide fine-grained trace information. The generated traces are a stream of executed memory transactions mapped to internal structures per process, thread, function, and finally the data structure or variable. Our focus was to expose tool performance characteristics when using Gleipnir with a combination of an external tools such as a cache simulator, Gl CSim, to characterize the tool s overall performance. In this paper we describe our experience with deploying Gleipnir on the Titan Cray XK7 system, report on the tool s ease-of-use, and analyze run-time performance characteristics under various workloads. While all performance aspects are important we mainly focus on I/O characteristics analysis due to the emphasis on the tools output which are trace-files. Moreover, the tool is dependent on the run-time system to provide the necessary infrastructure to expose low level system detail; therefore, we also discuss any theoretical benefits that can be achieved if such modules were present.

Janjusic, Tommy↗